Ticket #18300: dudez_0pt5LD_ligand_poses.mol2

File dudez_0pt5LD_ligand_poses.mol2, 447.2 KB (added by iamkaant@…, 3 months ago)

Added by email2trac

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1########## Name: CHEMBL257982
2########## Protonation: none
3########## SMILES: NC1=NC(C2=CC=CC=N2)=C2C=NN(CC3=CC=CC=C3F)C2=N1
4########## Long Name: NO_LONG_NAME
5########## FlexRecCode: 1
6########## Number: 54
7########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL257982_0.db2.gz
8########## Rank: 1
9########## Setnum: 9
10########## Matchnum: 3896
11########## Cloud: 1
12########## Electrostatic: -3.749279
13########## Gist: 0.000000
14########## Van der Waals: -31.010231
15########## Ligand Polar Desolv: 2.483832
16########## Ligand Apolar Desolv: -1.496121
17########## Internal Energy: 0.000000
18########## Receptor Energy: 0.000000
19########## Receptor Desolvation: 0.000000
20########## Receptor Hydrophobic: 0.000000
21########## Total Energy: -33.771801
22########## Ligand Charge: 0.000000
23########## Arbitrary: +999.9990
24########## Ligand Energy: 0.000000
25
26@<TRIPOS>MOLECULE
27 CHEMBL257982 none
28 37 40 0 0 0
29
30
31
32@<TRIPOS>ATOM
33 1 N1 32.3696 32.8417 61.1150 N.pl3 1 LIG1 -0.8130
34 2 C1 32.2058 34.2088 60.9722 C.ar 1 LIG1 0.6130
35 3 N2 32.4686 34.7636 59.7960 N.ar 1 LIG1 -0.5761
36 4 C2 32.3271 36.0711 59.6061 C.ar 1 LIG1 0.3483
37 5 C3 32.6223 36.6825 58.2888 C.ar 1 LIG1 0.1513
38 6 C4 33.0480 35.8782 57.2337 C.ar 1 LIG1 -0.1172
39 7 C5 33.3200 36.4639 56.0085 C.ar 1 LIG1 -0.0802
40 8 C6 33.1571 37.8352 55.8797 C.ar 1 LIG1 -0.1536
41 9 C7 32.7307 38.5735 56.9701 C.ar 1 LIG1 0.1020
42 10 N3 32.4738 37.9910 58.1222 N.ar 1 LIG1 -0.4601
43 11 C8 31.8894 36.8624 60.6862 C.ar 1 LIG1 -0.2983
44 12 C9 31.6287 38.2379 60.8665 C.2 1 LIG1 0.1311
45 13 N4 31.2383 38.4272 62.0946 N.2 1 LIG1 -0.2537
46 14 N5 31.2210 37.2059 62.7796 N.pl3 1 LIG1 -0.3831
47 15 C10 30.8376 37.0124 64.1803 C.3 1 LIG1 0.1876
48 16 C11 31.4851 38.0756 65.0298 C.ar 1 LIG1 -0.1582
49 17 C12 32.7348 37.8568 65.5770 C.ar 1 LIG1 -0.0626
50 18 C13 33.3291 38.8319 66.3564 C.ar 1 LIG1 -0.1363
51 19 C14 32.6738 40.0265 66.5895 C.ar 1 LIG1 -0.0790
52 20 C15 31.4234 40.2474 66.0436 C.ar 1 LIG1 -0.1629
53 21 C16 30.8302 39.2743 65.2576 C.ar 1 LIG1 0.1232
54 22 F1 29.6080 39.4892 64.7234 F 1 LIG1 -0.1208
55 23 C17 31.6225 36.2272 61.9182 C.ar 1 LIG1 0.3901
56 24 N6 31.7882 34.9116 62.0119 N.ar 1 LIG1 -0.5788
57 25 H1 32.1770 32.4164 61.9654 H 1 LIG1 0.4173
58 26 H2 32.6731 32.3085 60.3638 H 1 LIG1 0.4172
59 27 H3 33.1646 34.8131 57.3694 H 1 LIG1 0.1462
60 28 H4 33.6520 35.8664 55.1723 H 1 LIG1 0.1418
61 29 H5 33.3613 38.3224 54.9376 H 1 LIG1 0.1411
62 30 H6 32.6028 39.6415 56.8731 H 1 LIG1 0.1653
63 31 H7 31.7352 39.0043 60.1131 H 1 LIG1 0.2021
64 32 H8 29.7539 37.0831 64.2735 H 1 LIG1 0.1066
65 33 H9 31.1677 36.0290 64.5149 H 1 LIG1 0.1104
66 34 H10 33.2475 36.9236 65.3962 H 1 LIG1 0.1361
67 35 H11 34.3059 38.6601 66.7838 H 1 LIG1 0.1328
68 36 H12 33.1389 40.7874 67.1989 H 1 LIG1 0.1344
69 37 H13 30.9113 41.1805 66.2264 H 1 LIG1 0.1362
70@<TRIPOS>BOND
71 1 1 2 1
72 2 1 25 1
73 3 1 26 1
74 4 2 24 ar
75 5 2 3 ar
76 6 3 4 ar
77 7 4 5 1
78 8 4 11 ar
79 9 5 10 ar
80 10 5 6 ar
81 11 6 7 ar
82 12 6 27 1
83 13 7 8 ar
84 14 7 28 1
85 15 8 9 ar
86 16 8 29 1
87 17 9 10 ar
88 18 9 30 1
89 19 11 23 ar
90 20 11 12 1
91 21 12 13 2
92 22 12 31 1
93 23 13 14 1
94 24 14 15 1
95 25 14 23 1
96 26 15 16 1
97 27 15 32 1
98 28 15 33 1
99 29 16 21 ar
100 30 16 17 ar
101 31 17 18 ar
102 32 17 34 1
103 33 18 19 ar
104 34 18 35 1
105 35 19 20 ar
106 36 19 36 1
107 37 20 21 ar
108 38 20 37 1
109 39 21 22 1
110 40 23 24 ar
111########## Name: CHEMBL1092271
112########## Protonation: none
113########## SMILES: C=CCN1C(=S)SC2=C1N=CN1N=C(C3=CC=CO3)N=C21
114########## Long Name: NO_LONG_NAME
115########## FlexRecCode: 1
116########## Number: 40
117########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL1092271_0.db2.gz
118########## Rank: 1
119########## Setnum: 4
120########## Matchnum: 5184
121########## Cloud: 1
122########## Electrostatic: -1.819208
123########## Gist: 0.000000
124########## Van der Waals: -30.234154
125########## Ligand Polar Desolv: 2.626386
126########## Ligand Apolar Desolv: -2.300759
127########## Internal Energy: 0.000000
128########## Receptor Energy: 0.000000
129########## Receptor Desolvation: 0.000000
130########## Receptor Hydrophobic: 0.000000
131########## Total Energy: -31.727737
132########## Ligand Charge: 0.000000
133########## Arbitrary: +999.9990
134########## Ligand Energy: 0.000000
135
136@<TRIPOS>MOLECULE
137 CHEMBL1092271 none
138 30 33 0 0 0
139
140
141
142@<TRIPOS>ATOM
143 1 C1 32.7703 33.3110 62.1227 C.2 1 LIG1 -0.1303
144 2 C2 32.5315 34.5939 62.2387 C.2 1 LIG1 -0.1960
145 3 C3 31.3954 35.2211 61.4726 C.3 1 LIG1 0.1181
146 4 N1 31.9209 36.2595 60.5828 N.pl3 1 LIG1 -0.4326
147 5 C4 32.0391 37.5231 61.0055 C.2 1 LIG1 0.2310
148 6 S1 31.6334 38.1369 62.5514 S.2 1 LIG1 -0.3948
149 7 S2 32.7034 38.4307 59.6358 S.3 1 LIG1 0.2492
150 8 C5 32.7805 37.0278 58.5646 C.2 1 LIG1 -0.2296
151 9 C6 32.3073 35.9522 59.2990 C.2 1 LIG1 0.3457
152 10 N2 32.2684 34.7448 58.6830 N.2 1 LIG1 -0.4792
153 11 C7 32.6532 34.5733 57.4541 C.2 1 LIG1 0.4304
154 12 N3 33.1233 35.5929 56.6951 N.pl3 1 LIG1 -0.3372
155 13 N4 33.5945 35.6978 55.3816 N.2 1 LIG1 -0.2794
156 14 C8 33.9226 36.9635 55.1878 C.2 1 LIG1 0.3596
157 15 C9 34.4672 37.5228 53.9328 C.2 1 LIG1 0.0319
158 16 C10 34.7084 36.8290 52.7889 C.2 1 LIG1 -0.1279
159 17 C11 35.2205 37.7515 51.8551 C.2 1 LIG1 -0.2206
160 18 C12 35.2662 38.9504 52.4689 C.2 1 LIG1 0.0022
161 19 O1 34.8054 38.8096 53.7220 O.3 1 LIG1 -0.1523
162 20 N5 33.6842 37.6582 56.3039 N.2 1 LIG1 -0.5050
163 21 C13 33.2030 36.8519 57.2366 C.2 1 LIG1 0.3684
164 22 H1 33.5846 32.8615 62.6718 H 1 LIG1 0.1083
165 23 H2 32.1504 32.7022 61.4814 H 1 LIG1 0.1092
166 24 H3 33.1488 35.2020 62.8834 H 1 LIG1 0.1143
167 25 H4 30.8905 34.4573 60.8813 H 1 LIG1 0.1161
168 26 H5 30.6874 35.6660 62.1719 H 1 LIG1 0.1221
169 27 H6 32.5969 33.5847 57.0228 H 1 LIG1 0.2377
170 28 H7 34.5402 35.7746 52.6271 H 1 LIG1 0.1627
171 29 H8 35.5201 37.5383 50.8396 H 1 LIG1 0.1617
172 30 H9 35.6124 39.8722 52.0252 H 1 LIG1 0.2162
173@<TRIPOS>BOND
174 1 1 2 2
175 2 1 22 1
176 3 1 23 1
177 4 2 3 1
178 5 2 24 1
179 6 3 4 1
180 7 3 25 1
181 8 3 26 1
182 9 4 9 1
183 10 4 5 1
184 11 5 6 2
185 12 5 7 1
186 13 7 8 1
187 14 8 21 1
188 15 8 9 2
189 16 9 10 1
190 17 10 11 2
191 18 11 12 1
192 19 11 27 1
193 20 12 21 1
194 21 12 13 1
195 22 13 14 2
196 23 14 15 1
197 24 14 20 1
198 25 15 19 1
199 26 15 16 2
200 27 16 17 1
201 28 16 28 1
202 29 17 18 2
203 30 17 29 1
204 31 18 19 1
205 32 18 30 1
206 33 20 21 2
207########## Name: CHEMBL392136
208########## Protonation: none
209########## SMILES: CC1=CC=C(C2=NN3C(N)=NC4=CC=C(Cl)C=C4N3C2=O)C=C1
210########## Long Name: NO_LONG_NAME
211########## FlexRecCode: 1
212########## Number: 19
213########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL392136_0.db2.gz
214########## Rank: 1
215########## Setnum: 1
216########## Matchnum: 6153
217########## Cloud: 1
218########## Electrostatic: -6.585709
219########## Gist: 0.000000
220########## Van der Waals: -30.577885
221########## Ligand Polar Desolv: 2.461095
222########## Ligand Apolar Desolv: -1.637471
223########## Internal Energy: 0.000000
224########## Receptor Energy: 0.000000
225########## Receptor Desolvation: 0.000000
226########## Receptor Hydrophobic: 0.000000
227########## Total Energy: -36.339970
228########## Ligand Charge: 0.000000
229########## Arbitrary: +999.9990
230########## Ligand Energy: 0.000000
231
232@<TRIPOS>MOLECULE
233 CHEMBL392136 none
234 35 38 0 0 0
235
236
237
238@<TRIPOS>ATOM
239 1 C1 29.9161 34.0673 65.3360 C.3 1 LIG1 -0.1222
240 2 C2 30.4710 34.7288 64.1008 C.ar 1 LIG1 -0.0562
241 3 C3 30.6721 33.9846 62.9521 C.ar 1 LIG1 -0.1266
242 4 C4 31.1799 34.5845 61.8180 C.ar 1 LIG1 -0.0708
243 5 C5 31.4901 35.9441 61.8313 C.ar 1 LIG1 -0.0455
244 6 C6 32.0352 36.5945 60.6168 C.2 1 LIG1 0.1055
245 7 N1 32.3703 37.8562 60.5028 N.2 1 LIG1 -0.1574
246 8 N2 32.8427 38.0866 59.2057 N.pl3 1 LIG1 -0.3009
247 9 C7 33.3112 39.2160 58.5801 C.2 1 LIG1 0.6920
248 10 N3 33.3647 40.3980 59.2814 N.pl3 1 LIG1 -0.8059
249 11 N4 33.7081 39.1952 57.3341 N.2 1 LIG1 -0.5763
250 12 C8 33.6763 38.0501 56.5925 C.ar 1 LIG1 0.1437
251 13 C9 34.1048 38.0487 55.2650 C.ar 1 LIG1 -0.0813
252 14 C10 34.0651 36.8802 54.5323 C.ar 1 LIG1 -0.0876
253 15 C11 33.6019 35.7070 55.1057 C.ar 1 LIG1 -0.0343
254 16 Cl1 33.5589 34.2462 54.1688 Cl 1 LIG1 -0.0520
255 17 C12 33.1738 35.6936 56.4217 C.ar 1 LIG1 -0.0941
256 18 C13 33.2081 36.8574 57.1691 C.ar 1 LIG1 0.0934
257 19 N5 32.7850 36.8763 58.4962 N.am 1 LIG1 -0.3501
258 20 C14 32.3017 35.9358 59.3278 C.2 1 LIG1 0.5205
259 21 O1 32.1174 34.7620 59.0635 O.2 1 LIG1 -0.4766
260 22 C15 31.2848 36.6892 62.9922 C.ar 1 LIG1 -0.0709
261 23 C16 30.7719 36.0790 64.1185 C.ar 1 LIG1 -0.1232
262 24 H1 29.7419 33.0102 65.1349 H 1 LIG1 0.0768
263 25 H2 30.6293 34.1687 66.1540 H 1 LIG1 0.0708
264 26 H3 28.9759 34.5443 65.6124 H 1 LIG1 0.0713
265 27 H4 30.4314 32.9318 62.9431 H 1 LIG1 0.1322
266 28 H5 31.3371 34.0024 60.9221 H 1 LIG1 0.1329
267 29 H6 33.0735 40.4270 60.2062 H 1 LIG1 0.4218
268 30 H7 33.6936 41.2028 58.8511 H 1 LIG1 0.4345
269 31 H8 34.4663 38.9599 54.8119 H 1 LIG1 0.1537
270 32 H9 34.3970 36.8802 53.5045 H 1 LIG1 0.1479
271 33 H10 32.8135 34.7766 56.8643 H 1 LIG1 0.1547
272 34 H11 31.5232 37.7423 63.0084 H 1 LIG1 0.1466
273 35 H12 30.6125 36.6549 65.0181 H 1 LIG1 0.1333
274@<TRIPOS>BOND
275 1 1 2 1
276 2 1 24 1
277 3 1 25 1
278 4 1 26 1
279 5 2 23 ar
280 6 2 3 ar
281 7 3 4 ar
282 8 3 27 1
283 9 4 5 ar
284 10 4 28 1
285 11 5 6 1
286 12 5 22 ar
287 13 6 20 1
288 14 6 7 2
289 15 7 8 1
290 16 8 19 1
291 17 8 9 1
292 18 9 10 1
293 19 9 11 2
294 20 10 29 1
295 21 10 30 1
296 22 11 12 1
297 23 12 18 ar
298 24 12 13 ar
299 25 13 14 ar
300 26 13 31 1
301 27 14 15 ar
302 28 14 32 1
303 29 15 16 1
304 30 15 17 ar
305 31 17 18 ar
306 32 17 33 1
307 33 18 19 1
308 34 19 20 am
309 35 20 21 2
310 36 22 23 ar
311 37 22 34 1
312 38 23 35 1
313########## Name: CHEMBL175564
314########## Protonation: none
315########## SMILES: NC1=NC(NC[C@H]2CCCN2CC2=CC=CC=N2)=NC2=NC(C3=CC=CO3)=NN21
316########## Long Name: NO_LONG_NAME
317########## FlexRecCode: 1
318########## Number: 21
319########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL175564_2.db2.gz
320########## Rank: 1
321########## Setnum: 150
322########## Matchnum: 3587
323########## Cloud: 1
324########## Electrostatic: -6.455116
325########## Gist: 0.000000
326########## Van der Waals: -31.964115
327########## Ligand Polar Desolv: 3.882001
328########## Ligand Apolar Desolv: -2.666455
329########## Internal Energy: 0.000000
330########## Receptor Energy: 0.000000
331########## Receptor Desolvation: 0.000000
332########## Receptor Hydrophobic: 0.000000
333########## Total Energy: -37.203686
334########## Ligand Charge: 0.000000
335########## Arbitrary: +999.9990
336########## Ligand Energy: 0.000000
337
338@<TRIPOS>MOLECULE
339 CHEMBL175564 none
340 50 54 0 0 0
341
342
343
344@<TRIPOS>ATOM
345 1 N1 33.5811 40.4498 58.8926 N.pl3 1 LIG1 -0.7911
346 2 C1 33.3910 39.2220 58.3144 C.2 1 LIG1 0.7069
347 3 N2 32.8584 38.2334 59.0096 N.2 1 LIG1 -0.6193
348 4 C2 32.6694 37.0337 58.4531 C.2 1 LIG1 0.6514
349 5 N3 32.1104 36.0198 59.2032 N.pl3 1 LIG1 -0.6610
350 6 C3 32.1308 36.0943 60.6662 C.3 1 LIG1 0.1514
351 7 C4 30.8693 36.8069 61.1581 C.3 1 LIG1 0.0369
352 8 H1 30.8218 37.8169 60.7512 H 1 LIG1 0.0968
353 9 C5 29.6061 36.0045 60.7582 C.3 1 LIG1 -0.1185
354 10 C6 28.5814 36.4836 61.8199 C.3 1 LIG1 -0.1392
355 11 C7 29.4485 36.6629 63.0838 C.3 1 LIG1 0.0347
356 12 N4 30.8430 36.8454 62.6358 N.3 1 LIG1 -0.5077
357 13 C8 31.3983 38.1071 63.1435 C.3 1 LIG1 0.0935
358 14 C9 31.8100 37.9318 64.5825 C.ar 1 LIG1 0.0885
359 15 C10 33.0946 37.5182 64.8798 C.ar 1 LIG1 -0.1612
360 16 C11 33.4635 37.3605 66.2071 C.ar 1 LIG1 -0.0727
361 17 C12 32.5221 37.6259 67.1896 C.ar 1 LIG1 -0.1698
362 18 C13 31.2560 38.0360 66.8162 C.ar 1 LIG1 0.1011
363 19 N5 30.9418 38.1801 65.5437 N.ar 1 LIG1 -0.4739
364 20 N6 33.0079 36.8002 57.1957 N.2 1 LIG1 -0.5910
365 21 C14 33.5518 37.7754 56.4535 C.2 1 LIG1 0.5463
366 22 N7 33.9791 37.8337 55.2030 N.2 1 LIG1 -0.5207
367 23 C15 34.4442 39.0623 54.9432 C.2 1 LIG1 0.3665
368 24 C16 35.0048 39.5085 53.6507 C.2 1 LIG1 0.0386
369 25 C17 35.6546 38.7248 52.7497 C.2 1 LIG1 -0.1259
370 26 C18 36.0128 39.5575 51.6712 C.2 1 LIG1 -0.2191
371 27 C19 35.5685 40.7957 51.9640 C.2 1 LIG1 -0.0091
372 28 O1 34.9553 40.7613 53.1579 O.3 1 LIG1 -0.1603
373 29 N8 34.3230 39.8121 56.0223 N.2 1 LIG1 -0.3258
374 30 N9 33.7451 39.0112 57.0137 N.pl3 1 LIG1 -0.4189
375 31 H2 33.9671 41.1744 58.3760 H 1 LIG1 0.4281
376 32 H3 33.3259 40.5953 59.8170 H 1 LIG1 0.4313
377 33 H4 31.7041 35.2576 58.7620 H 1 LIG1 0.4225
378 34 H5 32.1642 35.0869 61.0809 H 1 LIG1 0.0733
379 35 H6 33.0112 36.6497 60.9894 H 1 LIG1 0.0823
380 36 H7 29.2784 36.2679 59.7525 H 1 LIG1 0.0769
381 37 H8 29.7822 34.9320 60.8414 H 1 LIG1 0.0814
382 38 H9 28.1330 37.4315 61.5226 H 1 LIG1 0.0639
383 39 H10 27.8137 35.7273 61.9834 H 1 LIG1 0.0786
384 40 H11 29.1202 37.5430 63.6370 H 1 LIG1 0.0613
385 41 H12 29.3732 35.7767 63.7141 H 1 LIG1 0.0838
386 42 H13 32.2676 38.3870 62.5484 H 1 LIG1 0.0980
387 43 H14 30.6434 38.8902 63.0743 H 1 LIG1 0.0920
388 44 H15 33.8021 37.3201 64.0883 H 1 LIG1 0.1343
389 45 H16 34.4603 37.0382 66.4694 H 1 LIG1 0.1354
390 46 H17 32.7747 37.5131 68.2336 H 1 LIG1 0.1360
391 47 H18 30.5168 38.2443 67.5753 H 1 LIG1 0.1576
392 48 H19 35.8574 37.6681 52.8429 H 1 LIG1 0.1639
393 49 H20 36.5431 39.2598 50.7787 H 1 LIG1 0.1591
394 50 H21 35.6832 41.6698 51.3401 H 1 LIG1 0.2130
395@<TRIPOS>BOND
396 1 1 2 1
397 2 1 31 1
398 3 1 32 1
399 4 2 30 1
400 5 2 3 2
401 6 3 4 1
402 7 4 5 1
403 8 4 20 2
404 9 5 6 1
405 10 5 33 1
406 11 6 7 1
407 12 6 34 1
408 13 6 35 1
409 14 7 8 1
410 15 7 12 1
411 16 7 9 1
412 17 9 10 1
413 18 9 36 1
414 19 9 37 1
415 20 10 11 1
416 21 10 38 1
417 22 10 39 1
418 23 11 12 1
419 24 11 40 1
420 25 11 41 1
421 26 12 13 1
422 27 13 14 1
423 28 13 42 1
424 29 13 43 1
425 30 14 19 ar
426 31 14 15 ar
427 32 15 16 ar
428 33 15 44 1
429 34 16 17 ar
430 35 16 45 1
431 36 17 18 ar
432 37 17 46 1
433 38 18 19 ar
434 39 18 47 1
435 40 20 21 1
436 41 21 30 1
437 42 21 22 2
438 43 22 23 1
439 44 23 24 1
440 45 23 29 2
441 46 24 28 1
442 47 24 25 2
443 48 25 26 1
444 49 25 48 1
445 50 26 27 2
446 51 26 49 1
447 52 27 28 1
448 53 27 50 1
449 54 29 30 1
450########## Name: CHEMBL1093480
451########## Protonation: none
452########## SMILES: S=C1SC2=C(N=CN3N=C(C4=CC=CO4)N=C23)N1CCC1=CC=CC=C1
453########## Long Name: NO_LONG_NAME
454########## FlexRecCode: 1
455########## Number: 23
456########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL1093480_0.db2.gz
457########## Rank: 1
458########## Setnum: 2
459########## Matchnum: 5113
460########## Cloud: 1
461########## Electrostatic: -2.571932
462########## Gist: 0.000000
463########## Van der Waals: -34.336334
464########## Ligand Polar Desolv: 3.707884
465########## Ligand Apolar Desolv: -3.004050
466########## Internal Energy: 0.000000
467########## Receptor Energy: 0.000000
468########## Receptor Desolvation: 0.000000
469########## Receptor Hydrophobic: 0.000000
470########## Total Energy: -36.204433
471########## Ligand Charge: 0.000000
472########## Arbitrary: +999.9990
473########## Ligand Energy: 0.000000
474
475@<TRIPOS>MOLECULE
476 CHEMBL1093480 none
477 39 43 0 0 0
478
479
480
481@<TRIPOS>ATOM
482 1 S1 31.5825 33.4880 59.4763 S.2 1 LIG1 -0.3942
483 2 C1 32.1947 34.9027 58.7314 C.2 1 LIG1 0.2286
484 3 S2 32.7644 35.0703 57.0613 S.3 1 LIG1 0.2515
485 4 C2 33.1704 36.7821 57.2248 C.2 1 LIG1 -0.2290
486 5 C3 32.8548 37.1331 58.5276 C.2 1 LIG1 0.3450
487 6 N1 33.0814 38.4172 58.9002 N.2 1 LIG1 -0.4791
488 7 C4 33.5737 39.3047 58.0894 C.2 1 LIG1 0.4306
489 8 N2 33.8983 39.0107 56.8068 N.pl3 1 LIG1 -0.3370
490 9 N3 34.4296 39.7438 55.7398 N.2 1 LIG1 -0.2790
491 10 C5 34.5305 38.9165 54.7137 C.2 1 LIG1 0.3598
492 11 C6 35.0467 39.2734 53.3756 C.2 1 LIG1 0.0317
493 12 C7 35.1504 38.4346 52.3108 C.2 1 LIG1 -0.1279
494 13 C8 35.6879 39.1901 51.2499 C.2 1 LIG1 -0.2204
495 14 C9 35.8838 40.4398 51.7148 C.2 1 LIG1 0.0022
496 15 O1 35.4907 40.4877 52.9977 O.3 1 LIG1 -0.1522
497 16 N4 34.0932 37.7071 55.0760 N.2 1 LIG1 -0.5045
498 17 C10 33.7034 37.7345 56.3404 C.2 1 LIG1 0.3682
499 18 N5 32.3362 36.1108 59.2878 N.pl3 1 LIG1 -0.4353
500 19 C11 31.9567 36.3380 60.6845 C.3 1 LIG1 0.0920
501 20 C12 30.4896 36.7667 60.7510 C.3 1 LIG1 -0.0886
502 21 C13 30.0991 37.0004 62.1876 C.ar 1 LIG1 -0.0872
503 22 C14 29.5946 35.9597 62.9448 C.ar 1 LIG1 -0.1072
504 23 C15 29.2365 36.1740 64.2627 C.ar 1 LIG1 -0.1176
505 24 C16 29.3833 37.4288 64.8235 C.ar 1 LIG1 -0.1173
506 25 C17 29.8885 38.4694 64.0667 C.ar 1 LIG1 -0.1197
507 26 C18 30.2507 38.2540 62.7500 C.ar 1 LIG1 -0.1114
508 27 H1 33.7295 40.3110 58.4494 H 1 LIG1 0.2376
509 28 H2 34.8747 37.3908 52.2836 H 1 LIG1 0.1627
510 29 H3 35.9030 38.8348 50.2530 H 1 LIG1 0.1617
511 30 H4 36.2867 41.2663 51.1483 H 1 LIG1 0.2162
512 31 H5 32.0923 35.4174 61.2522 H 1 LIG1 0.1220
513 32 H6 32.5840 37.1220 61.1085 H 1 LIG1 0.1113
514 33 H7 30.3540 37.6874 60.1834 H 1 LIG1 0.0791
515 34 H8 29.8622 35.9827 60.3269 H 1 LIG1 0.0868
516 35 H9 29.4799 34.9792 62.5067 H 1 LIG1 0.1273
517 36 H10 28.8417 35.3610 64.8539 H 1 LIG1 0.1244
518 37 H11 29.1028 37.5965 65.8529 H 1 LIG1 0.1227
519 38 H12 30.0030 39.4499 64.5047 H 1 LIG1 0.1233
520 39 H13 30.6456 39.0669 62.1587 H 1 LIG1 0.1227
521@<TRIPOS>BOND
522 1 1 2 2
523 2 2 18 1
524 3 2 3 1
525 4 3 4 1
526 5 4 17 1
527 6 4 5 2
528 7 5 6 1
529 8 5 18 1
530 9 6 7 2
531 10 7 8 1
532 11 7 27 1
533 12 8 17 1
534 13 8 9 1
535 14 9 10 2
536 15 10 11 1
537 16 10 16 1
538 17 11 15 1
539 18 11 12 2
540 19 12 13 1
541 20 12 28 1
542 21 13 14 2
543 22 13 29 1
544 23 14 15 1
545 24 14 30 1
546 25 16 17 2
547 26 18 19 1
548 27 19 20 1
549 28 19 31 1
550 29 19 32 1
551 30 20 21 1
552 31 20 33 1
553 32 20 34 1
554 33 21 26 ar
555 34 21 22 ar
556 35 22 23 ar
557 36 22 35 1
558 37 23 24 ar
559 38 23 36 1
560 39 24 25 ar
561 40 24 37 1
562 41 25 26 ar
563 42 25 38 1
564 43 26 39 1
565########## Name: CHEMBL1095695
566########## Protonation: none
567########## SMILES: C#CCN1C(=O)C2=C(N=C1C)SC1=C2CCC1
568########## Long Name: NO_LONG_NAME
569########## FlexRecCode: 1
570########## Number: 1
571########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL1095695_0.db2.gz
572########## Rank: 1
573########## Setnum: 2
574########## Matchnum: 5091
575########## Cloud: 1
576########## Electrostatic: -2.339976
577########## Gist: 0.000000
578########## Van der Waals: -22.875036
579########## Ligand Polar Desolv: 3.003229
580########## Ligand Apolar Desolv: -1.864621
581########## Internal Energy: 0.000000
582########## Receptor Energy: 0.000000
583########## Receptor Desolvation: 0.000000
584########## Receptor Hydrophobic: 0.000000
585########## Total Energy: -24.076405
586########## Ligand Charge: 0.000000
587########## Arbitrary: +999.9990
588########## Ligand Energy: 0.000000
589
590@<TRIPOS>MOLECULE
591 CHEMBL1095695 none
592 29 31 0 0 0
593
594
595
596@<TRIPOS>ATOM
597 1 C1 32.7891 35.9904 52.1858 C.1 1 LIG1 -0.1481
598 2 C2 33.6814 36.0502 52.9463 C.1 1 LIG1 -0.2268
599 3 C3 34.8003 36.1251 53.8999 C.3 1 LIG1 0.2068
600 4 N1 34.4586 37.0517 54.9819 N.am 1 LIG1 -0.5310
601 5 C4 33.8456 36.5913 56.0908 C.2 1 LIG1 0.5599
602 6 O1 33.5709 35.4093 56.2057 O.2 1 LIG1 -0.5126
603 7 C5 33.5254 37.5205 57.1290 C.2 1 LIG1 -0.2194
604 8 C6 33.8627 38.8508 56.9413 C.2 1 LIG1 0.0759
605 9 N2 34.4773 39.2281 55.7975 N.2 1 LIG1 -0.4982
606 10 C7 34.7659 38.3693 54.8655 C.2 1 LIG1 0.4079
607 11 C8 35.4518 38.8520 53.6134 C.3 1 LIG1 -0.1128
608 12 S1 33.3706 39.7868 58.3423 S.3 1 LIG1 0.2269
609 13 C9 32.7190 38.3652 59.1563 C.2 1 LIG1 -0.2267
610 14 C10 32.8688 37.2757 58.4142 C.2 1 LIG1 -0.0531
611 15 C11 32.2963 36.0595 59.1418 C.3 1 LIG1 -0.0601
612 16 C12 32.1820 36.4965 60.6155 C.3 1 LIG1 -0.1189
613 17 C13 32.0296 38.0241 60.4740 C.3 1 LIG1 -0.0396
614 18 H1 31.9910 35.9369 51.5055 H 1 LIG1 0.2242
615 19 H2 34.9905 35.1355 54.3155 H 1 LIG1 0.1226
616 20 H3 35.6931 36.4807 53.3854 H 1 LIG1 0.1247
617 21 H4 35.6237 39.9261 53.6844 H 1 LIG1 0.1083
618 22 H5 36.4063 38.3380 53.5009 H 1 LIG1 0.0972
619 23 H6 34.8215 38.6413 52.7495 H 1 LIG1 0.0991
620 24 H7 31.3134 35.8075 58.7437 H 1 LIG1 0.0845
621 25 H8 32.9727 35.2096 59.0498 H 1 LIG1 0.0809
622 26 H9 31.3019 36.0580 61.0859 H 1 LIG1 0.0860
623 27 H10 33.0861 36.2436 61.1693 H 1 LIG1 0.0774
624 28 H11 32.5223 38.5327 61.3027 H 1 LIG1 0.0793
625 29 H12 30.9755 38.2980 60.4327 H 1 LIG1 0.0858
626@<TRIPOS>BOND
627 1 1 2 3
628 2 1 18 1
629 3 2 3 1
630 4 3 4 1
631 5 3 19 1
632 6 3 20 1
633 7 4 10 1
634 8 4 5 am
635 9 5 6 2
636 10 5 7 1
637 11 7 14 1
638 12 7 8 2
639 13 8 9 1
640 14 8 12 1
641 15 9 10 2
642 16 10 11 1
643 17 11 21 1
644 18 11 22 1
645 19 11 23 1
646 20 12 13 1
647 21 13 17 1
648 22 13 14 2
649 23 14 15 1
650 24 15 16 1
651 25 15 24 1
652 26 15 25 1
653 27 16 17 1
654 28 16 26 1
655 29 16 27 1
656 30 17 28 1
657 31 17 29 1
658########## Name: CHEMBL334873
659########## Protonation: none
660########## SMILES: C#CCN1C(=O)C2=C(N=C(/C=C/C3=CSC=C3)N2C)N(C)C1=O
661########## Long Name: NO_LONG_NAME
662########## FlexRecCode: 1
663########## Number: 43
664########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL334873_0.db2.gz
665########## Rank: 1
666########## Setnum: 2
667########## Matchnum: 7900
668########## Cloud: 1
669########## Electrostatic: -0.443338
670########## Gist: 0.000000
671########## Van der Waals: -32.012455
672########## Ligand Polar Desolv: 2.964740
673########## Ligand Apolar Desolv: -2.453415
674########## Internal Energy: 0.000000
675########## Receptor Energy: 0.000000
676########## Receptor Desolvation: 0.000000
677########## Receptor Hydrophobic: 0.000000
678########## Total Energy: -31.944468
679########## Ligand Charge: 0.000000
680########## Arbitrary: +999.9990
681########## Ligand Energy: 0.000000
682
683@<TRIPOS>MOLECULE
684 CHEMBL334873 none
685 37 39 0 0 0
686
687
688
689@<TRIPOS>ATOM
690 1 C1 28.7239 36.0926 61.9818 C.1 1 LIG1 -0.1588
691 2 C2 29.8817 35.9001 61.9587 C.1 1 LIG1 -0.2166
692 3 C3 31.3335 35.6587 61.9299 C.3 1 LIG1 0.2304
693 4 N1 31.8366 35.8698 60.5703 N.am 1 LIG1 -0.5489
694 5 C4 32.2630 37.0959 60.2030 C.2 1 LIG1 0.5966
695 6 O1 32.2310 38.0216 60.9946 O.2 1 LIG1 -0.5093
696 7 C5 32.7459 37.2942 58.8949 C.2 1 LIG1 -0.1512
697 8 C6 32.7719 36.2187 58.0105 C.2 1 LIG1 0.3267
698 9 N2 33.2641 36.6568 56.8542 N.2 1 LIG1 -0.4906
699 10 C7 33.5535 37.9450 56.9467 C.2 1 LIG1 0.3302
700 11 C8 34.1127 38.7673 55.8744 C.2 1 LIG1 -0.1268
701 12 C9 34.3751 38.2180 54.6695 C.2 1 LIG1 0.0049
702 13 C10 34.9371 39.0442 53.5921 C.2 1 LIG1 -0.0985
703 14 C11 35.5867 38.5295 52.5127 C.2 1 LIG1 -0.2343
704 15 S1 36.1035 39.7725 51.4672 S.3 1 LIG1 0.1787
705 16 C12 35.4333 41.0230 52.5000 C.2 1 LIG1 -0.2298
706 17 C13 34.8517 40.4860 53.5666 C.2 1 LIG1 -0.1121
707 18 N3 33.2460 38.3844 58.2034 N.pl3 1 LIG1 -0.4101
708 19 C14 33.4124 39.7456 58.7191 C.3 1 LIG1 0.0696
709 20 N4 32.3193 34.9834 58.4489 N.am 1 LIG1 -0.5106
710 21 C15 32.3348 33.8340 57.5407 C.3 1 LIG1 0.0893
711 22 C16 31.8714 34.8377 59.7101 C.2 1 LIG1 0.7097
712 23 O2 31.4784 33.7470 60.0770 O.2 1 LIG1 -0.5281
713 24 H1 27.6882 36.2648 62.0025 H 1 LIG1 0.2227
714 25 H2 31.8302 36.3483 62.6122 H 1 LIG1 0.1271
715 26 H3 31.5375 34.6331 62.2376 H 1 LIG1 0.1253
716 27 H4 34.3159 39.8140 56.0465 H 1 LIG1 0.1385
717 28 H5 34.1719 37.1714 54.4973 H 1 LIG1 0.1420
718 29 H6 35.7525 37.4761 52.3417 H 1 LIG1 0.1673
719 30 H7 35.4824 42.0822 52.2944 H 1 LIG1 0.1684
720 31 H8 34.3711 41.0678 54.3393 H 1 LIG1 0.1513
721 32 H9 33.8295 40.3815 57.9380 H 1 LIG1 0.0887
722 33 H10 32.4437 40.1379 59.0282 H 1 LIG1 0.1026
723 34 H11 34.0880 39.7300 59.5743 H 1 LIG1 0.0954
724 35 H12 31.9451 32.9570 58.0578 H 1 LIG1 0.0731
725 36 H13 31.7133 34.0493 56.6715 H 1 LIG1 0.0943
726 37 H14 33.3575 33.6403 57.2172 H 1 LIG1 0.0927
727@<TRIPOS>BOND
728 1 1 2 3
729 2 1 24 1
730 3 2 3 1
731 4 3 4 1
732 5 3 25 1
733 6 3 26 1
734 7 4 22 am
735 8 4 5 am
736 9 5 6 2
737 10 5 7 1
738 11 7 18 1
739 12 7 8 2
740 13 8 9 1
741 14 8 20 1
742 15 9 10 2
743 16 10 11 1
744 17 10 18 1
745 18 11 12 2
746 19 11 27 1
747 20 12 13 1
748 21 12 28 1
749 22 13 17 1
750 23 13 14 2
751 24 14 15 1
752 25 14 29 1
753 26 15 16 1
754 27 16 17 2
755 28 16 30 1
756 29 17 31 1
757 30 18 19 1
758 31 19 32 1
759 32 19 33 1
760 33 19 34 1
761 34 20 21 1
762 35 20 22 am
763 36 21 35 1
764 37 21 36 1
765 38 21 37 1
766 39 22 23 2
767########## Name: CHEMBL259832
768########## Protonation: none
769########## SMILES: NC1=NC(C2=CC=CO2)=C2N=CN(C(=O)NCC3=CC=CO3)C2=N1
770########## Long Name: NO_LONG_NAME
771########## FlexRecCode: 1
772########## Number: 12
773########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL259832_0.db2.gz
774########## Rank: 1
775########## Setnum: 42
776########## Matchnum: 3143
777########## Cloud: 1
778########## Electrostatic: -6.611783
779########## Gist: 0.000000
780########## Van der Waals: -31.954311
781########## Ligand Polar Desolv: 3.786371
782########## Ligand Apolar Desolv: -1.381226
783########## Internal Energy: 0.000000
784########## Receptor Energy: 0.000000
785########## Receptor Desolvation: 0.000000
786########## Receptor Hydrophobic: 0.000000
787########## Total Energy: -36.160950
788########## Ligand Charge: 0.000000
789########## Arbitrary: +999.9990
790########## Ligand Energy: 0.000000
791
792@<TRIPOS>MOLECULE
793 CHEMBL259832 none
794 36 39 0 0 0
795
796
797
798@<TRIPOS>ATOM
799 1 N1 33.3717 40.4113 59.2351 N.pl3 1 LIG1 -0.8074
800 2 C1 33.3767 39.2910 58.4202 C.ar 1 LIG1 0.6031
801 3 N2 33.8441 39.4011 57.1857 N.ar 1 LIG1 -0.5430
802 4 C2 33.8697 38.3511 56.3634 C.ar 1 LIG1 0.3709
803 5 C3 34.3912 38.4804 54.9920 C.2 1 LIG1 0.0045
804 6 C4 34.4613 37.4842 54.0655 C.2 1 LIG1 -0.1329
805 7 C5 35.0213 38.0490 52.9050 C.2 1 LIG1 -0.2235
806 8 C6 35.2638 39.3484 53.1744 C.2 1 LIG1 -0.0067
807 9 O1 34.8770 39.6065 54.4330 O.3 1 LIG1 -0.1489
808 10 C7 33.3866 37.1149 56.8375 C.ar 1 LIG1 -0.0931
809 11 N3 33.2612 35.8764 56.3033 N.2 1 LIG1 -0.4171
810 12 C8 32.7431 35.0709 57.1826 C.2 1 LIG1 0.2531
811 13 N4 32.5003 35.7476 58.3495 N.am 1 LIG1 -0.4705
812 14 C9 31.9687 35.2338 59.4763 C.2 1 LIG1 0.7122
813 15 O2 31.6547 34.0607 59.5201 O.2 1 LIG1 -0.5067
814 16 N5 31.7855 36.0211 60.5548 N.am 1 LIG1 -0.7236
815 17 C10 31.2077 35.4626 61.7797 C.3 1 LIG1 0.2196
816 18 C11 31.1100 36.5421 62.8267 C.2 1 LIG1 -0.0510
817 19 C12 31.4852 37.8246 62.6718 C.2 1 LIG1 -0.1717
818 20 C13 31.2193 38.4798 63.8960 C.2 1 LIG1 -0.2193
819 21 C14 30.6975 37.5587 64.7258 C.2 1 LIG1 -0.0194
820 22 O3 30.6284 36.3882 64.0708 O.3 1 LIG1 -0.1702
821 23 C15 32.9015 37.0521 58.1555 C.ar 1 LIG1 0.3666
822 24 N6 32.9190 38.1463 58.9049 N.ar 1 LIG1 -0.5472
823 25 H1 33.0387 40.3484 60.1440 H 1 LIG1 0.4206
824 26 H2 33.7048 41.2576 58.8981 H 1 LIG1 0.4207
825 27 H3 34.1481 36.4589 54.1967 H 1 LIG1 0.1576
826 28 H4 35.2199 37.5386 51.9741 H 1 LIG1 0.1568
827 29 H5 35.6939 40.0636 52.4890 H 1 LIG1 0.2115
828 30 H6 32.5348 34.0240 57.0180 H 1 LIG1 0.2320
829 31 H7 32.0361 36.9575 60.5199 H 1 LIG1 0.4059
830 32 H8 30.2127 35.0719 61.5667 H 1 LIG1 0.1080
831 33 H9 31.8435 34.6569 62.1468 H 1 LIG1 0.0941
832 34 H10 31.9089 38.2684 61.7830 H 1 LIG1 0.1534
833 35 H11 31.4007 39.5203 64.1218 H 1 LIG1 0.1536
834 36 H12 30.3838 37.7320 65.7446 H 1 LIG1 0.2080
835@<TRIPOS>BOND
836 1 1 2 1
837 2 1 25 1
838 3 1 26 1
839 4 2 24 ar
840 5 2 3 ar
841 6 3 4 ar
842 7 4 5 1
843 8 4 10 ar
844 9 5 9 1
845 10 5 6 2
846 11 6 7 1
847 12 6 27 1
848 13 7 8 2
849 14 7 28 1
850 15 8 9 1
851 16 8 29 1
852 17 10 23 ar
853 18 10 11 1
854 19 11 12 2
855 20 12 13 1
856 21 12 30 1
857 22 13 14 am
858 23 13 23 1
859 24 14 15 2
860 25 14 16 am
861 26 16 17 1
862 27 16 31 1
863 28 17 18 1
864 29 17 32 1
865 30 17 33 1
866 31 18 22 1
867 32 18 19 2
868 33 19 20 1
869 34 19 34 1
870 35 20 21 2
871 36 20 35 1
872 37 21 22 1
873 38 21 36 1
874 39 23 24 ar
875########## Name: CHEMBL260719
876########## Protonation: none
877########## SMILES: C1=CSC(C2=C3SC=CC3=NC(C3CC3)=N2)=N1
878########## Long Name: NO_LONG_NAME
879########## FlexRecCode: 1
880########## Number: 51
881########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL260719_0.db2.gz
882########## Rank: 1
883########## Setnum: 7
884########## Matchnum: 1666
885########## Cloud: 1
886########## Electrostatic: -2.397687
887########## Gist: 0.000000
888########## Van der Waals: -23.980669
889########## Ligand Polar Desolv: 2.256732
890########## Ligand Apolar Desolv: -1.691555
891########## Internal Energy: 0.000000
892########## Receptor Energy: 0.000000
893########## Receptor Desolvation: 0.000000
894########## Receptor Hydrophobic: 0.000000
895########## Total Energy: -25.813181
896########## Ligand Charge: 0.000000
897########## Arbitrary: +999.9990
898########## Ligand Energy: 0.000000
899
900@<TRIPOS>MOLECULE
901 CHEMBL260719 none
902 26 29 0 0 0
903
904
905
906@<TRIPOS>ATOM
907 1 C1 32.3763 33.5485 60.2597 C.2 1 LIG1 0.0386
908 2 C2 31.2333 33.0244 59.7975 C.2 1 LIG1 -0.2422
909 3 S1 30.9355 33.6850 58.1907 S.3 1 LIG1 0.1850
910 4 C3 32.4206 34.6254 58.3080 C.2 1 LIG1 0.0728
911 5 C4 32.9429 35.5354 57.2691 C.ar 1 LIG1 0.3037
912 6 C5 33.1397 36.9009 57.5453 C.ar 1 LIG1 -0.2492
913 7 S2 32.8729 37.8503 58.9998 S.3 1 LIG1 0.2160
914 8 C6 33.4332 39.3116 58.2040 C.2 1 LIG1 -0.1708
915 9 C7 33.7815 39.0614 56.9521 C.2 1 LIG1 -0.1306
916 10 C8 33.6372 37.7295 56.5322 C.ar 1 LIG1 0.1808
917 11 N1 33.9027 37.1677 55.3332 N.ar 1 LIG1 -0.4829
918 12 C9 33.7021 35.8899 55.1226 C.ar 1 LIG1 0.3637
919 13 C10 34.0181 35.3234 53.7623 C.3 1 LIG1 -0.1045
920 14 C11 32.8541 35.1363 52.7871 C.3 1 LIG1 -0.1505
921 15 C12 33.8720 36.2553 52.5576 C.3 1 LIG1 -0.1531
922 16 N2 33.2419 35.0780 56.0546 N.ar 1 LIG1 -0.4957
923 17 N3 32.9843 34.3889 59.4587 N.2 1 LIG1 -0.4423
924 18 H1 32.7697 33.2976 61.2338 H 1 LIG1 0.1840
925 19 H2 30.6034 32.3189 60.3190 H 1 LIG1 0.1871
926 20 H3 33.4859 40.2832 58.6726 H 1 LIG1 0.1829
927 21 H4 34.1536 39.8333 56.2947 H 1 LIG1 0.1580
928 22 H5 34.8217 34.5873 53.7346 H 1 LIG1 0.1331
929 23 H6 32.8915 34.2768 52.1179 H 1 LIG1 0.1033
930 24 H7 31.8598 35.4229 53.1295 H 1 LIG1 0.1105
931 25 H8 33.5474 37.2780 52.7489 H 1 LIG1 0.0965
932 26 H9 34.5791 36.1320 51.7374 H 1 LIG1 0.1058
933@<TRIPOS>BOND
934 1 1 17 1
935 2 1 2 2
936 3 1 18 1
937 4 2 3 1
938 5 2 19 1
939 6 3 4 1
940 7 4 5 1
941 8 4 17 2
942 9 5 16 ar
943 10 5 6 ar
944 11 6 10 ar
945 12 6 7 1
946 13 7 8 1
947 14 8 9 2
948 15 8 20 1
949 16 9 10 1
950 17 9 21 1
951 18 10 11 ar
952 19 11 12 ar
953 20 12 13 1
954 21 12 16 ar
955 22 13 15 1
956 23 13 14 1
957 24 13 22 1
958 25 14 15 1
959 26 14 23 1
960 27 14 24 1
961 28 15 25 1
962 29 15 26 1
963########## Name: CHEMBL426530
964########## Protonation: none
965########## SMILES: COC1=CC=C(C=N1)C1=CC=CC(=C1)C1=NC(N)=NC(SC)=N1
966########## Long Name: NO_LONG_NAME
967########## FlexRecCode: 1
968########## Number: 40
969########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL426530_0.db2.gz
970########## Rank: 1
971########## Setnum: 89
972########## Matchnum: 2953
973########## Cloud: 1
974########## Electrostatic: -6.091220
975########## Gist: 0.000000
976########## Van der Waals: -30.777166
977########## Ligand Polar Desolv: 2.263075
978########## Ligand Apolar Desolv: -1.093337
979########## Internal Energy: 0.000000
980########## Receptor Energy: 0.000000
981########## Receptor Desolvation: 0.000000
982########## Receptor Hydrophobic: 0.000000
983########## Total Energy: -35.698647
984########## Ligand Charge: 0.000000
985########## Arbitrary: +999.9990
986########## Ligand Energy: 0.000000
987
988@<TRIPOS>MOLECULE
989 CHEMBL426530 none
990 38 40 0 0 0
991
992
993
994@<TRIPOS>ATOM
995 1 C1 34.5574 39.0669 54.1663 C.3 1 LIG1 0.0391
996 2 O1 34.0182 39.6781 55.3402 O.3 1 LIG1 -0.3067
997 3 C2 33.5926 38.8491 56.3261 C.ar 1 LIG1 0.3206
998 4 C3 33.0535 39.3867 57.4886 C.ar 1 LIG1 -0.1849
999 5 C4 32.6217 38.5363 58.4885 C.ar 1 LIG1 -0.0317
1000 6 C5 32.7457 37.1576 58.2882 C.ar 1 LIG1 -0.1341
1001 7 C6 33.2963 36.6944 57.0964 C.ar 1 LIG1 0.1533
1002 8 N1 33.6914 37.5394 56.1655 N.ar 1 LIG1 -0.5356
1003 9 C7 32.2974 36.2022 59.3314 C.ar 1 LIG1 -0.0465
1004 10 C8 31.8356 34.9380 58.9685 C.ar 1 LIG1 -0.0836
1005 11 C9 31.4181 34.0475 59.9383 C.ar 1 LIG1 -0.1237
1006 12 C10 31.4551 34.4033 61.2718 C.ar 1 LIG1 -0.0583
1007 13 C11 31.9156 35.6654 61.6470 C.ar 1 LIG1 -0.0515
1008 14 C12 32.3426 36.5646 60.6742 C.ar 1 LIG1 -0.0551
1009 15 C13 31.9545 36.0466 63.0795 C.ar 1 LIG1 0.4590
1010 16 N2 33.1096 36.3797 63.6479 N.ar 1 LIG1 -0.6074
1011 17 C14 33.1443 36.7220 64.9324 C.ar 1 LIG1 0.6177
1012 18 N3 34.3434 37.0680 65.5220 N.pl3 1 LIG1 -0.8023
1013 19 N4 32.0246 36.7288 65.6489 N.ar 1 LIG1 -0.6175
1014 20 C15 30.8694 36.3981 65.0805 C.ar 1 LIG1 0.3758
1015 21 S1 29.3852 36.4111 66.0299 S.3 1 LIG1 0.0373
1016 22 C16 29.8161 35.1992 67.3033 C.3 1 LIG1 -0.1496
1017 23 N5 30.8335 36.0607 63.7945 N.ar 1 LIG1 -0.5706
1018 24 H1 34.8588 39.8402 53.4598 H 1 LIG1 0.0600
1019 25 H2 35.4244 38.4638 54.4363 H 1 LIG1 0.0979
1020 26 H3 33.8007 38.4304 53.7077 H 1 LIG1 0.0600
1021 27 H4 32.9734 40.4569 57.6094 H 1 LIG1 0.1460
1022 28 H5 32.1990 38.9267 59.4025 H 1 LIG1 0.1461
1023 29 H6 33.3971 35.6318 56.9314 H 1 LIG1 0.1631
1024 30 H7 31.8040 34.6543 57.9268 H 1 LIG1 0.1308
1025 31 H8 31.0608 33.0693 59.6524 H 1 LIG1 0.1354
1026 32 H9 31.1267 33.7034 62.0258 H 1 LIG1 0.1422
1027 33 H10 32.6999 37.5430 60.9599 H 1 LIG1 0.1402
1028 34 H11 35.1605 37.0617 64.9995 H 1 LIG1 0.4199
1029 35 H12 34.3689 37.3178 66.4590 H 1 LIG1 0.4190
1030 36 H13 28.9804 35.0848 67.9938 H 1 LIG1 0.0925
1031 37 H14 30.0329 34.2398 66.8335 H 1 LIG1 0.1108
1032 38 H15 30.6944 35.5428 67.8497 H 1 LIG1 0.0926
1033@<TRIPOS>BOND
1034 1 1 2 1
1035 2 1 24 1
1036 3 1 25 1
1037 4 1 26 1
1038 5 2 3 1
1039 6 3 8 ar
1040 7 3 4 ar
1041 8 4 5 ar
1042 9 4 27 1
1043 10 5 6 ar
1044 11 5 28 1
1045 12 6 7 ar
1046 13 6 9 1
1047 14 7 8 ar
1048 15 7 29 1
1049 16 9 14 ar
1050 17 9 10 ar
1051 18 10 11 ar
1052 19 10 30 1
1053 20 11 12 ar
1054 21 11 31 1
1055 22 12 13 ar
1056 23 12 32 1
1057 24 13 14 ar
1058 25 13 15 1
1059 26 14 33 1
1060 27 15 23 ar
1061 28 15 16 ar
1062 29 16 17 ar
1063 30 17 18 1
1064 31 17 19 ar
1065 32 18 34 1
1066 33 18 35 1
1067 34 19 20 ar
1068 35 20 21 1
1069 36 20 23 ar
1070 37 21 22 1
1071 38 22 36 1
1072 39 22 37 1
1073 40 22 38 1
1074########## Name: CHEMBL286947
1075########## Protonation: none
1076########## SMILES: CC1=NN(C2=CC=CC(N)=C2)C2=C1C(=O)C1=CC=CC=C1O2
1077########## Long Name: NO_LONG_NAME
1078########## FlexRecCode: 1
1079########## Number: 42
1080########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL286947_0.db2.gz
1081########## Rank: 1
1082########## Setnum: 2
1083########## Matchnum: 5985
1084########## Cloud: 1
1085########## Electrostatic: -2.609578
1086########## Gist: 0.000000
1087########## Van der Waals: -30.377584
1088########## Ligand Polar Desolv: 2.606929
1089########## Ligand Apolar Desolv: -1.717874
1090########## Internal Energy: 0.000000
1091########## Receptor Energy: 0.000000
1092########## Receptor Desolvation: 0.000000
1093########## Receptor Hydrophobic: 0.000000
1094########## Total Energy: -32.098110
1095########## Ligand Charge: 0.000000
1096########## Arbitrary: +999.9990
1097########## Ligand Energy: 0.000000
1098
1099@<TRIPOS>MOLECULE
1100 CHEMBL286947 none
1101 35 38 0 0 0
1102
1103
1104
1105@<TRIPOS>ATOM
1106 1 C1 33.7479 40.3599 57.7218 C.3 1 LIG1 -0.0816
1107 2 C2 33.4168 38.8923 57.8104 C.2 1 LIG1 0.1662
1108 3 N1 32.9701 38.2647 58.8685 N.2 1 LIG1 -0.2712
1109 4 N2 32.7821 36.9090 58.5599 N.pl3 1 LIG1 -0.2884
1110 5 C3 32.3124 35.9264 59.4419 C.ar 1 LIG1 0.1793
1111 6 C4 32.1763 34.6132 59.0109 C.ar 1 LIG1 -0.1770
1112 7 C5 31.7134 33.6435 59.8796 C.ar 1 LIG1 -0.0481
1113 8 C6 31.3843 33.9764 61.1792 C.ar 1 LIG1 -0.1907
1114 9 C7 31.5183 35.2887 61.6168 C.ar 1 LIG1 0.2342
1115 10 N3 31.1854 35.6250 62.9309 N.pl3 1 LIG1 -0.8717
1116 11 C8 31.9884 36.2635 60.7480 C.ar 1 LIG1 -0.1800
1117 12 C9 33.1266 36.7115 57.2784 C.2 1 LIG1 0.3276
1118 13 C10 33.5262 37.9596 56.7759 C.2 1 LIG1 -0.3631
1119 14 C11 33.9607 38.0880 55.3760 C.2 1 LIG1 0.4740
1120 15 O1 34.4792 39.0957 54.9292 O.2 1 LIG1 -0.4502
1121 16 C12 33.7084 36.8731 54.5583 C.ar 1 LIG1 -0.2078
1122 17 C13 33.8770 36.9169 53.1745 C.ar 1 LIG1 -0.0327
1123 18 C14 33.6376 35.7883 52.4215 C.ar 1 LIG1 -0.1425
1124 19 C15 33.2304 34.6154 53.0390 C.ar 1 LIG1 -0.0577
1125 20 C16 33.0620 34.5605 54.4048 C.ar 1 LIG1 -0.1358
1126 21 C17 33.3003 35.6885 55.1883 C.ar 1 LIG1 0.1490
1127 22 O2 33.1285 35.5948 56.5285 O.3 1 LIG1 -0.2078
1128 23 H1 33.5634 40.8328 58.6864 H 1 LIG1 0.0890
1129 24 H2 34.7974 40.4801 57.4532 H 1 LIG1 0.0827
1130 25 H3 33.1223 40.8283 56.9620 H 1 LIG1 0.0951
1131 26 H4 32.4325 34.3497 57.9953 H 1 LIG1 0.1280
1132 27 H5 31.6081 32.6231 59.5417 H 1 LIG1 0.1365
1133 28 H6 31.0224 33.2164 61.8558 H 1 LIG1 0.1303
1134 29 H7 30.8606 34.9425 63.5389 H 1 LIG1 0.4029
1135 30 H8 31.2790 36.5411 63.2358 H 1 LIG1 0.4018
1136 31 H9 32.0936 37.2840 61.0857 H 1 LIG1 0.1353
1137 32 H10 34.1934 37.8317 52.6953 H 1 LIG1 0.1459
1138 33 H11 33.7671 35.8172 51.3496 H 1 LIG1 0.1400
1139 34 H12 33.0428 33.7352 52.4420 H 1 LIG1 0.1435
1140 35 H13 32.7438 33.6396 54.8707 H 1 LIG1 0.1451
1141@<TRIPOS>BOND
1142 1 1 2 1
1143 2 1 23 1
1144 3 1 24 1
1145 4 1 25 1
1146 5 2 13 1
1147 6 2 3 2
1148 7 3 4 1
1149 8 4 5 1
1150 9 4 12 1
1151 10 5 11 ar
1152 11 5 6 ar
1153 12 6 7 ar
1154 13 6 26 1
1155 14 7 8 ar
1156 15 7 27 1
1157 16 8 9 ar
1158 17 8 28 1
1159 18 9 10 1
1160 19 9 11 ar
1161 20 10 29 1
1162 21 10 30 1
1163 22 11 31 1
1164 23 12 22 1
1165 24 12 13 2
1166 25 13 14 1
1167 26 14 15 2
1168 27 14 16 1
1169 28 16 21 ar
1170 29 16 17 ar
1171 30 17 18 ar
1172 31 17 32 1
1173 32 18 19 ar
1174 33 18 33 1
1175 34 19 20 ar
1176 35 19 34 1
1177 36 20 21 ar
1178 37 20 35 1
1179 38 21 22 1
1180########## Name: CHEMBL564473
1181########## Protonation: none
1182########## SMILES: COCC1=CC=CC(CNC(=O)C2=CC(C3=CC=CO3)=NC(N)=N2)=N1
1183########## Long Name: NO_LONG_NAME
1184########## FlexRecCode: 1
1185########## Number: 7
1186########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL564473_0.db2.gz
1187########## Rank: 1
1188########## Setnum: 110
1189########## Matchnum: 3663
1190########## Cloud: 1
1191########## Electrostatic: -5.587602
1192########## Gist: 0.000000
1193########## Van der Waals: -32.008114
1194########## Ligand Polar Desolv: 3.011299
1195########## Ligand Apolar Desolv: -0.958215
1196########## Internal Energy: 0.000000
1197########## Receptor Energy: 0.000000
1198########## Receptor Desolvation: 0.000000
1199########## Receptor Hydrophobic: 0.000000
1200########## Total Energy: -35.542629
1201########## Ligand Charge: 0.000000
1202########## Arbitrary: +999.9990
1203########## Ligand Energy: 0.000000
1204
1205@<TRIPOS>MOLECULE
1206 CHEMBL564473 none
1207 42 44 0 0 0
1208
1209
1210
1211@<TRIPOS>ATOM
1212 1 C1 33.0410 36.7694 64.9409 C.3 1 LIG1 0.0328
1213 2 O1 31.6178 36.8995 64.9281 O.3 1 LIG1 -0.3906
1214 3 C2 31.0591 37.0427 63.6208 C.3 1 LIG1 0.1130
1215 4 C3 30.9624 35.6895 62.9647 C.ar 1 LIG1 0.1255
1216 5 C4 30.4667 34.6170 63.6815 C.ar 1 LIG1 -0.1384
1217 6 C5 30.3815 33.3760 63.0685 C.ar 1 LIG1 -0.0751
1218 7 C6 30.7999 33.2603 61.7518 C.ar 1 LIG1 -0.1516
1219 8 C7 31.2845 34.3779 61.0986 C.ar 1 LIG1 0.1077
1220 9 C8 31.7416 34.2640 59.6671 C.3 1 LIG1 0.1724
1221 10 N1 32.2088 35.5709 59.1982 N.am 1 LIG1 -0.6999
1222 11 C9 32.6676 35.7104 57.9386 C.2 1 LIG1 0.5753
1223 12 O2 32.6938 34.7523 57.1920 O.2 1 LIG1 -0.5153
1224 13 C10 33.1408 37.0345 57.4634 C.ar 1 LIG1 0.1836
1225 14 C11 33.6105 37.1901 56.1639 C.ar 1 LIG1 -0.2133
1226 15 C12 34.0463 38.4619 55.7621 C.ar 1 LIG1 0.3048
1227 16 C13 34.5535 38.6825 54.3947 C.2 1 LIG1 -0.0051
1228 17 C14 34.6489 37.7409 53.4161 C.2 1 LIG1 -0.1264
1229 18 C15 35.1805 38.3856 52.2840 C.2 1 LIG1 -0.2243
1230 19 C16 35.3819 39.6759 52.6217 C.2 1 LIG1 -0.0038
1231 20 O3 34.9977 39.8524 53.8950 O.3 1 LIG1 -0.1618
1232 21 N2 33.9944 39.4674 56.6347 N.ar 1 LIG1 -0.5446
1233 22 C17 33.5396 39.2755 57.8635 C.ar 1 LIG1 0.5812
1234 23 N3 33.5010 40.3457 58.7410 N.pl3 1 LIG1 -0.8161
1235 24 N4 33.1159 38.0916 58.2750 N.ar 1 LIG1 -0.5531
1236 25 N5 31.3466 35.5435 61.7116 N.ar 1 LIG1 -0.4654
1237 26 H1 33.3870 36.6652 65.9692 H 1 LIG1 0.0912
1238 27 H2 33.3303 35.8877 64.3690 H 1 LIG1 0.0455
1239 28 H3 33.4908 37.6559 64.4940 H 1 LIG1 0.0453
1240 29 H4 30.0641 37.4814 63.6970 H 1 LIG1 0.0747
1241 30 H5 31.6975 37.6920 63.0218 H 1 LIG1 0.0752
1242 31 H6 30.1501 34.7435 64.7061 H 1 LIG1 0.1477
1243 32 H7 29.9986 32.5200 63.6041 H 1 LIG1 0.1406
1244 33 H8 30.7480 32.3091 61.2431 H 1 LIG1 0.1397
1245 34 H9 32.5559 33.5423 59.6020 H 1 LIG1 0.0922
1246 35 H10 30.9104 33.9308 59.0456 H 1 LIG1 0.0920
1247 36 H11 32.1880 36.3358 59.7942 H 1 LIG1 0.4136
1248 37 H12 33.6395 36.3536 55.4814 H 1 LIG1 0.1635
1249 38 H13 34.3705 36.7002 53.4936 H 1 LIG1 0.1603
1250 39 H14 35.3882 37.9329 51.3258 H 1 LIG1 0.1576
1251 40 H15 35.7825 40.4412 51.9733 H 1 LIG1 0.2134
1252 41 H16 33.8045 41.2207 58.4525 H 1 LIG1 0.4179
1253 42 H17 33.1705 40.2206 59.6443 H 1 LIG1 0.4179
1254@<TRIPOS>BOND
1255 1 1 2 1
1256 2 1 26 1
1257 3 1 27 1
1258 4 1 28 1
1259 5 2 3 1
1260 6 3 4 1
1261 7 3 29 1
1262 8 3 30 1
1263 9 4 25 ar
1264 10 4 5 ar
1265 11 5 6 ar
1266 12 5 31 1
1267 13 6 7 ar
1268 14 6 32 1
1269 15 7 8 ar
1270 16 7 33 1
1271 17 8 9 1
1272 18 8 25 ar
1273 19 9 10 1
1274 20 9 34 1
1275 21 9 35 1
1276 22 10 11 am
1277 23 10 36 1
1278 24 11 12 2
1279 25 11 13 1
1280 26 13 24 ar
1281 27 13 14 ar
1282 28 14 15 ar
1283 29 14 37 1
1284 30 15 16 1
1285 31 15 21 ar
1286 32 16 20 1
1287 33 16 17 2
1288 34 17 18 1
1289 35 17 38 1
1290 36 18 19 2
1291 37 18 39 1
1292 38 19 20 1
1293 39 19 40 1
1294 40 21 22 ar
1295 41 22 23 1
1296 42 22 24 ar
1297 43 23 41 1
1298 44 23 42 1
1299########## Name: CHEMBL259736
1300########## Protonation: none
1301########## SMILES: N#CC1=C(C2=CC=CC=C2)N=C(N)N=C1C1=CC=CC=C1
1302########## Long Name: NO_LONG_NAME
1303########## FlexRecCode: 1
1304########## Number: 25
1305########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL259736_0.db2.gz
1306########## Rank: 1
1307########## Setnum: 2
1308########## Matchnum: 6052
1309########## Cloud: 1
1310########## Electrostatic: -0.574471
1311########## Gist: 0.000000
1312########## Van der Waals: -27.232367
1313########## Ligand Polar Desolv: 1.688338
1314########## Ligand Apolar Desolv: -1.772342
1315########## Internal Energy: 0.000000
1316########## Receptor Energy: 0.000000
1317########## Receptor Desolvation: 0.000000
1318########## Receptor Hydrophobic: 0.000000
1319########## Total Energy: -27.890841
1320########## Ligand Charge: 0.000000
1321########## Arbitrary: +999.9990
1322########## Ligand Energy: 0.000000
1323
1324@<TRIPOS>MOLECULE
1325 CHEMBL259736 none
1326 33 35 0 0 0
1327
1328
1329
1330@<TRIPOS>ATOM
1331 1 N1 31.2457 33.5328 60.5252 N.1 1 LIG1 -0.4064
1332 2 C1 31.5927 34.5576 60.1790 C.1 1 LIG1 0.2709
1333 3 C2 32.0303 35.8493 59.7425 C.ar 1 LIG1 -0.1910
1334 4 C3 31.9241 36.9754 60.5858 C.ar 1 LIG1 0.3246
1335 5 C4 31.3557 36.8460 61.9473 C.ar 1 LIG1 -0.0738
1336 6 C5 29.9850 37.0034 62.1517 C.ar 1 LIG1 -0.0869
1337 7 C6 29.4614 36.8816 63.4225 C.ar 1 LIG1 -0.1199
1338 8 C7 30.2931 36.6044 64.4927 C.ar 1 LIG1 -0.0937
1339 9 C8 31.6536 36.4471 64.2963 C.ar 1 LIG1 -0.1257
1340 10 C9 32.1882 36.5604 63.0294 C.ar 1 LIG1 -0.0641
1341 11 N2 32.3434 38.1545 60.1374 N.ar 1 LIG1 -0.5637
1342 12 C10 32.8536 38.2804 58.9212 C.ar 1 LIG1 0.5981
1343 13 N3 33.2759 39.5261 58.5003 N.pl3 1 LIG1 -0.8059
1344 14 N4 32.9727 37.2513 58.0951 N.ar 1 LIG1 -0.5637
1345 15 C11 32.5857 36.0326 58.4588 C.ar 1 LIG1 0.3245
1346 16 C12 32.7239 34.8892 57.5275 C.ar 1 LIG1 -0.0737
1347 17 C13 33.7621 34.8660 56.5965 C.ar 1 LIG1 -0.0867
1348 18 C14 33.8856 33.7980 55.7316 C.ar 1 LIG1 -0.1199
1349 19 C15 32.9824 32.7519 55.7864 C.ar 1 LIG1 -0.0937
1350 20 C16 31.9502 32.7691 56.7078 C.ar 1 LIG1 -0.1256
1351 21 C17 31.8198 33.8285 57.5821 C.ar 1 LIG1 -0.0642
1352 22 H1 29.3348 37.2205 61.3171 H 1 LIG1 0.1249
1353 23 H2 28.4002 37.0033 63.5821 H 1 LIG1 0.1305
1354 24 H3 29.8788 36.5107 65.4857 H 1 LIG1 0.1292
1355 25 H4 32.2978 36.2308 65.1357 H 1 LIG1 0.1315
1356 26 H5 33.2503 36.4371 62.8771 H 1 LIG1 0.1341
1357 27 H6 33.1965 40.2907 59.0922 H 1 LIG1 0.4202
1358 28 H7 33.6520 39.6366 57.6131 H 1 LIG1 0.4202
1359 29 H8 34.4676 35.6825 56.5522 H 1 LIG1 0.1247
1360 30 H9 34.6890 33.7788 55.0101 H 1 LIG1 0.1305
1361 31 H10 33.0823 31.9183 55.1069 H 1 LIG1 0.1292
1362 32 H11 31.2479 31.9494 56.7458 H 1 LIG1 0.1314
1363 33 H12 31.0141 33.8408 58.3012 H 1 LIG1 0.1341
1364@<TRIPOS>BOND
1365 1 1 2 3
1366 2 2 3 1
1367 3 3 15 ar
1368 4 3 4 ar
1369 5 4 5 1
1370 6 4 11 ar
1371 7 5 10 ar
1372 8 5 6 ar
1373 9 6 7 ar
1374 10 6 22 1
1375 11 7 8 ar
1376 12 7 23 1
1377 13 8 9 ar
1378 14 8 24 1
1379 15 9 10 ar
1380 16 9 25 1
1381 17 10 26 1
1382 18 11 12 ar
1383 19 12 13 1
1384 20 12 14 ar
1385 21 13 27 1
1386 22 13 28 1
1387 23 14 15 ar
1388 24 15 16 1
1389 25 16 21 ar
1390 26 16 17 ar
1391 27 17 18 ar
1392 28 17 29 1
1393 29 18 19 ar
1394 30 18 30 1
1395 31 19 20 ar
1396 32 19 31 1
1397 33 20 21 ar
1398 34 20 32 1
1399 35 21 33 1
1400########## Name: CHEMBL17103
1401########## Protonation: none
1402########## SMILES: [O-]C(=O)C=CC1=CC=C(C=C1)C1=NC2=C(N1)N(CC1CCCCC1)C(=O)N(CC1CCCCC1)C2=O
1403########## Long Name: NO_LONG_NAME
1404########## FlexRecCode: 1
1405########## Number: 11
1406########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL17103_0.db2.gz
1407########## Rank: 1
1408########## Setnum: 178
1409########## Matchnum: 2099
1410########## Cloud: 1
1411########## Electrostatic: -2.662019
1412########## Gist: 0.000000
1413########## Van der Waals: -21.501122
1414########## Ligand Polar Desolv: 5.335245
1415########## Ligand Apolar Desolv: -1.457740
1416########## Internal Energy: 0.000000
1417########## Receptor Energy: 0.000000
1418########## Receptor Desolvation: 0.000000
1419########## Receptor Hydrophobic: 0.000000
1420########## Total Energy: -20.285637
1421########## Ligand Charge: -1.000000
1422########## Arbitrary: +999.9990
1423########## Ligand Energy: 0.000000
1424
1425@<TRIPOS>MOLECULE
1426 CHEMBL17103 none
1427 69 73 0 0 0
1428
1429
1430
1431@<TRIPOS>ATOM
1432 1 O1 32.4594 26.9896 74.9891 O.co2 1 LIG1 -0.6927
1433 2 C1 33.1439 27.1641 73.9882 C.2 1 LIG1 0.4970
1434 3 O2 34.2698 26.6853 73.9247 O.co2 1 LIG1 -0.6948
1435 4 C2 32.6320 27.9139 72.9030 C.2 1 LIG1 -0.1468
1436 5 C3 32.8261 29.2523 72.8541 C.2 1 LIG1 -0.1309
1437 6 C4 32.2938 30.0308 71.7280 C.ar 1 LIG1 -0.0085
1438 7 C5 31.9685 29.3906 70.5250 C.ar 1 LIG1 -0.1217
1439 8 C6 31.4742 30.1155 69.4788 C.ar 1 LIG1 -0.0618
1440 9 C7 31.2925 31.4958 69.6077 C.ar 1 LIG1 -0.0496
1441 10 C8 31.6170 32.1359 70.8075 C.ar 1 LIG1 -0.0997
1442 11 C9 32.1062 31.4129 71.8574 C.ar 1 LIG1 -0.1162
1443 12 C10 30.7578 32.2783 68.4752 C.2 1 LIG1 0.2876
1444 13 N1 31.0388 33.5338 68.2191 N.2 1 LIG1 -0.3966
1445 14 C11 30.3769 33.9185 67.1142 C.2 1 LIG1 -0.0845
1446 15 C12 29.6395 32.8266 66.6605 C.2 1 LIG1 0.2679
1447 16 N2 29.8918 31.8053 67.5196 N.pl3 1 LIG1 -0.5512
1448 17 N3 28.8674 32.9627 65.5316 N.am 1 LIG1 -0.5110
1449 18 C13 28.0881 31.8208 65.0468 C.3 1 LIG1 0.1096
1450 19 C14 26.7006 31.8397 65.6916 C.3 1 LIG1 -0.1055
1451 20 C15 25.7381 30.9937 64.8555 C.3 1 LIG1 -0.1051
1452 21 C16 24.3508 31.0127 65.5002 C.3 1 LIG1 -0.1202
1453 22 C17 24.4381 30.4372 66.9152 C.3 1 LIG1 -0.1198
1454 23 C18 25.4006 31.2830 67.7512 C.3 1 LIG1 -0.1182
1455 24 C19 26.7879 31.2642 67.1065 C.3 1 LIG1 -0.1107
1456 25 C20 28.8178 34.1302 64.8668 C.2 1 LIG1 0.7156
1457 26 O3 28.1226 34.2092 63.8725 O.2 1 LIG1 -0.5289
1458 27 N4 29.5084 35.2125 65.2618 N.am 1 LIG1 -0.5501
1459 28 C21 29.4078 36.4540 64.4907 C.3 1 LIG1 0.1179
1460 29 C22 30.4891 36.4711 63.4083 C.3 1 LIG1 -0.0992
1461 30 C23 30.6220 35.0743 62.7982 C.3 1 LIG1 -0.1114
1462 31 C24 31.7033 35.0913 61.7158 C.3 1 LIG1 -0.1190
1463 32 C25 31.3156 36.0901 60.6235 C.3 1 LIG1 -0.1199
1464 33 C26 31.1827 37.4869 61.2335 C.3 1 LIG1 -0.1167
1465 34 C27 30.1014 37.4698 62.3159 C.3 1 LIG1 -0.1093
1466 35 C28 30.2944 35.1724 66.3593 C.2 1 LIG1 0.5951
1467 36 O4 30.9187 36.1552 66.7142 O.2 1 LIG1 -0.4747
1468 37 H1 32.0870 27.4181 72.1133 H 1 LIG1 0.1037
1469 38 H2 33.3701 29.7481 73.6442 H 1 LIG1 0.1312
1470 39 H3 32.1091 28.3246 70.4250 H 1 LIG1 0.1360
1471 40 H4 31.2237 29.6224 68.5513 H 1 LIG1 0.1377
1472 41 H5 31.4769 33.2023 70.9052 H 1 LIG1 0.1139
1473 42 H6 32.3568 31.9078 72.7840 H 1 LIG1 0.1312
1474 43 H7 29.5239 30.9091 67.4706 H 1 LIG1 0.4278
1475 44 H8 27.9862 31.8841 63.9635 H 1 LIG1 0.1103
1476 45 H9 28.5985 30.8944 65.3102 H 1 LIG1 0.0852
1477 46 H10 26.3357 32.8656 65.7383 H 1 LIG1 0.0718
1478 47 H11 25.6759 31.4037 63.8474 H 1 LIG1 0.0568
1479 48 H12 26.1032 29.9677 64.8086 H 1 LIG1 0.0727
1480 49 H13 23.9859 32.0386 65.5471 H 1 LIG1 0.0583
1481 50 H14 23.6651 30.4099 64.9046 H 1 LIG1 0.0620
1482 51 H15 23.4497 30.4507 67.3745 H 1 LIG1 0.0609
1483 52 H16 24.8030 29.4112 66.8684 H 1 LIG1 0.0624
1484 53 H17 25.0356 32.3092 67.7982 H 1 LIG1 0.0619
1485 54 H18 25.4628 30.8732 68.7593 H 1 LIG1 0.0647
1486 55 H19 27.1530 30.2383 67.0596 H 1 LIG1 0.0689
1487 56 H20 27.4736 31.8669 67.7021 H 1 LIG1 0.0642
1488 57 H21 28.4250 36.5129 64.0234 H 1 LIG1 0.1017
1489 58 H22 29.5458 37.3067 65.1555 H 1 LIG1 0.1018
1490 59 H23 31.4407 36.7668 63.8499 H 1 LIG1 0.0751
1491 60 H24 30.8981 34.3628 63.5764 H 1 LIG1 0.0556
1492 61 H25 29.6704 34.7786 62.3566 H 1 LIG1 0.0719
1493 62 H26 32.6548 35.3871 62.1574 H 1 LIG1 0.0571
1494 63 H27 31.7980 34.0962 61.2812 H 1 LIG1 0.0619
1495 64 H28 32.0859 36.1023 59.8524 H 1 LIG1 0.0593
1496 65 H29 30.3640 35.7944 60.1819 H 1 LIG1 0.0627
1497 66 H30 32.1343 37.7827 61.6751 H 1 LIG1 0.0605
1498 67 H31 30.9065 38.1984 60.4554 H 1 LIG1 0.0624
1499 68 H32 29.1498 37.1742 61.8744 H 1 LIG1 0.0667
1500 69 H33 30.0067 38.4650 62.7505 H 1 LIG1 0.0654
1501@<TRIPOS>BOND
1502 1 1 2 2
1503 2 2 3 1
1504 3 2 4 1
1505 4 4 5 2
1506 5 4 37 1
1507 6 5 6 1
1508 7 5 38 1
1509 8 6 11 ar
1510 9 6 7 ar
1511 10 7 8 ar
1512 11 7 39 1
1513 12 8 9 ar
1514 13 8 40 1
1515 14 9 10 ar
1516 15 9 12 1
1517 16 10 11 ar
1518 17 10 41 1
1519 18 11 42 1
1520 19 12 16 1
1521 20 12 13 2
1522 21 13 14 1
1523 22 14 35 1
1524 23 14 15 2
1525 24 15 16 1
1526 25 15 17 1
1527 26 16 43 1
1528 27 17 18 1
1529 28 17 25 am
1530 29 18 19 1
1531 30 18 44 1
1532 31 18 45 1
1533 32 19 24 1
1534 33 19 20 1
1535 34 19 46 1
1536 35 20 21 1
1537 36 20 47 1
1538 37 20 48 1
1539 38 21 22 1
1540 39 21 49 1
1541 40 21 50 1
1542 41 22 23 1
1543 42 22 51 1
1544 43 22 52 1
1545 44 23 24 1
1546 45 23 53 1
1547 46 23 54 1
1548 47 24 55 1
1549 48 24 56 1
1550 49 25 26 2
1551 50 25 27 am
1552 51 27 28 1
1553 52 27 35 am
1554 53 28 29 1
1555 54 28 57 1
1556 55 28 58 1
1557 56 29 34 1
1558 57 29 30 1
1559 58 29 59 1
1560 59 30 31 1
1561 60 30 60 1
1562 61 30 61 1
1563 62 31 32 1
1564 63 31 62 1
1565 64 31 63 1
1566 65 32 33 1
1567 66 32 64 1
1568 67 32 65 1
1569 68 33 34 1
1570 69 33 66 1
1571 70 33 67 1
1572 71 34 68 1
1573 72 34 69 1
1574 73 35 36 2
1575########## Name: CHEMBL178435
1576########## Protonation: none
1577########## SMILES: CC1=CC=C2CC3=C(C4CCC(Br)O4)N=C(N)N=C3C2=C1
1578########## Long Name: NO_LONG_NAME
1579########## FlexRecCode: 1
1580########## Number: 12
1581########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL178435_0.db2.gz
1582########## Rank: 1
1583########## Setnum: 4
1584########## Matchnum: 6569
1585########## Cloud: 1
1586########## Electrostatic: -2.948144
1587########## Gist: 0.000000
1588########## Van der Waals: -26.174244
1589########## Ligand Polar Desolv: 2.473294
1590########## Ligand Apolar Desolv: -1.662714
1591########## Internal Energy: 0.000000
1592########## Receptor Energy: 0.000000
1593########## Receptor Desolvation: 0.000000
1594########## Receptor Hydrophobic: 0.000000
1595########## Total Energy: -28.311810
1596########## Ligand Charge: 0.000000
1597########## Arbitrary: +999.9990
1598########## Ligand Energy: 0.000000
1599
1600@<TRIPOS>MOLECULE
1601 CHEMBL178435 none
1602 37 40 0 0 0
1603
1604
1605
1606@<TRIPOS>ATOM
1607 1 C1 34.1184 37.9726 54.9829 C.3 1 LIG1 -0.1157
1608 2 C2 33.6885 38.0582 56.4248 C.ar 1 LIG1 -0.0925
1609 3 C3 33.7580 39.2667 57.0936 C.ar 1 LIG1 -0.0941
1610 4 C4 33.3645 39.3505 58.4178 C.ar 1 LIG1 -0.1023
1611 5 C5 32.9028 38.2295 59.0732 C.ar 1 LIG1 -0.0726
1612 6 C6 32.4127 38.0107 60.4843 C.3 1 LIG1 -0.0257
1613 7 C7 32.0485 36.5519 60.5757 C.ar 1 LIG1 -0.2535
1614 8 C8 31.5499 35.7647 61.5925 C.ar 1 LIG1 0.2385
1615 9 C9 31.2626 36.3570 62.9482 C.3 1 LIG1 0.1276
1616 10 C10 29.7758 36.7818 63.0453 C.3 1 LIG1 -0.1432
1617 11 C11 29.5528 36.7255 64.5814 C.3 1 LIG1 -0.1480
1618 12 C12 30.4561 35.5457 65.0005 C.3 1 LIG1 0.1198
1619 13 Br1 29.3769 33.9130 65.1866 Br 1 LIG1 -0.1489
1620 14 O1 31.4371 35.3651 63.9726 O.3 1 LIG1 -0.3330
1621 15 N1 31.3269 34.4792 61.3585 N.ar 1 LIG1 -0.5377
1622 16 C13 31.5769 33.9523 60.1685 C.ar 1 LIG1 0.5738
1623 17 N2 31.3302 32.6056 59.9653 N.pl3 1 LIG1 -0.8186
1624 18 N3 32.0551 34.6757 59.1683 N.ar 1 LIG1 -0.5585
1625 19 C14 32.3037 35.9745 59.3319 C.ar 1 LIG1 0.2577
1626 20 C15 32.8290 37.0071 58.4082 C.ar 1 LIG1 -0.0656
1627 21 C16 33.2221 36.9319 57.0705 C.ar 1 LIG1 -0.0658
1628 22 H1 34.4544 38.9530 54.6451 H 1 LIG1 0.0731
1629 23 H2 34.9348 37.2566 54.8890 H 1 LIG1 0.0697
1630 24 H3 33.2769 37.6465 54.3716 H 1 LIG1 0.0686
1631 25 H4 34.1202 40.1462 56.5820 H 1 LIG1 0.1318
1632 26 H5 33.4196 40.2952 58.9383 H 1 LIG1 0.1316
1633 27 H6 33.2031 38.2458 61.1970 H 1 LIG1 0.1032
1634 28 H7 31.5361 38.6293 60.6773 H 1 LIG1 0.1024
1635 29 H8 31.9144 37.2107 63.1331 H 1 LIG1 0.1039
1636 30 H9 29.6302 37.7924 62.6640 H 1 LIG1 0.0965
1637 31 H10 29.1298 36.0719 62.5285 H 1 LIG1 0.0926
1638 32 H11 29.8795 37.6513 65.0548 H 1 LIG1 0.0983
1639 33 H12 28.5088 36.5167 64.8144 H 1 LIG1 0.1017
1640 34 H13 30.9473 35.7739 65.9464 H 1 LIG1 0.1233
1641 35 H14 30.9794 32.0622 60.6882 H 1 LIG1 0.4172
1642 36 H15 31.5081 32.2051 59.0999 H 1 LIG1 0.4151
1643 37 H16 33.1638 35.9916 56.5424 H 1 LIG1 0.1294
1644@<TRIPOS>BOND
1645 1 1 2 1
1646 2 1 22 1
1647 3 1 23 1
1648 4 1 24 1
1649 5 2 21 ar
1650 6 2 3 ar
1651 7 3 4 ar
1652 8 3 25 1
1653 9 4 5 ar
1654 10 4 26 1
1655 11 5 20 ar
1656 12 5 6 1
1657 13 6 7 1
1658 14 6 27 1
1659 15 6 28 1
1660 16 7 19 ar
1661 17 7 8 ar
1662 18 8 9 1
1663 19 8 15 ar
1664 20 9 14 1
1665 21 9 10 1
1666 22 9 29 1
1667 23 10 11 1
1668 24 10 30 1
1669 25 10 31 1
1670 26 11 12 1
1671 27 11 32 1
1672 28 11 33 1
1673 29 12 13 1
1674 30 12 14 1
1675 31 12 34 1
1676 32 15 16 ar
1677 33 16 17 1
1678 34 16 18 ar
1679 35 17 35 1
1680 36 17 36 1
1681 37 18 19 ar
1682 38 19 20 1
1683 39 20 21 ar
1684 40 21 37 1
1685########## Name: CHEMBL85549
1686########## Protonation: none
1687########## SMILES: OC[C@H]1OC(N2C=NC3=C(NC4CCCCC4)N=CN=C32)[C@H](O)[C@@H]1O
1688########## Long Name: NO_LONG_NAME
1689########## FlexRecCode: 1
1690########## Number: 22
1691########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL85549_0.db2.gz
1692########## Rank: 1
1693########## Setnum: 52
1694########## Matchnum: 3589
1695########## Cloud: 1
1696########## Electrostatic: -2.318279
1697########## Gist: 0.000000
1698########## Van der Waals: -26.521095
1699########## Ligand Polar Desolv: 2.399535
1700########## Ligand Apolar Desolv: -0.766310
1701########## Internal Energy: 0.000000
1702########## Receptor Energy: 0.000000
1703########## Receptor Desolvation: 0.000000
1704########## Receptor Hydrophobic: 0.000000
1705########## Total Energy: -27.206150
1706########## Ligand Charge: 0.000000
1707########## Arbitrary: +999.9990
1708########## Ligand Energy: 0.000000
1709
1710@<TRIPOS>MOLECULE
1711 CHEMBL85549 none
1712 48 51 0 0 0
1713
1714
1715
1716@<TRIPOS>ATOM
1717 1 O1 31.0382 39.2823 66.8502 O.3 1 LIG1 -0.5632
1718 2 C1 30.8657 39.4054 65.4370 C.3 1 LIG1 0.0822
1719 3 C2 30.7940 38.0122 64.8087 C.3 1 LIG1 0.0505
1720 4 H1 29.9544 37.4532 65.2219 H 1 LIG1 0.0997
1721 5 O2 30.6725 38.1137 63.3731 O.3 1 LIG1 -0.3465
1722 6 C3 31.1056 36.8338 62.8632 C.3 1 LIG1 0.3139
1723 7 N1 31.4961 36.9511 61.4560 N.pl3 1 LIG1 -0.4717
1724 8 C4 31.4683 38.0873 60.7033 C.2 1 LIG1 0.2610
1725 9 N2 31.8820 37.8311 59.4963 N.2 1 LIG1 -0.4600
1726 10 C5 32.2006 36.5181 59.3979 C.ar 1 LIG1 -0.1089
1727 11 C6 32.6864 35.6935 58.3691 C.ar 1 LIG1 0.5088
1728 12 N3 32.9454 36.2089 57.1113 N.pl3 1 LIG1 -0.6901
1729 13 C7 33.4517 35.3338 56.0510 C.3 1 LIG1 0.1521
1730 14 C8 32.2744 34.7317 55.2813 C.3 1 LIG1 -0.1281
1731 15 C9 32.8030 33.8176 54.1740 C.3 1 LIG1 -0.1161
1732 16 C10 33.6768 34.6299 53.2160 C.3 1 LIG1 -0.1233
1733 17 C11 34.8540 35.2321 53.9858 C.3 1 LIG1 -0.1146
1734 18 C12 34.3254 36.1460 55.0930 C.3 1 LIG1 -0.1286
1735 19 N4 32.8917 34.4070 58.6324 N.ar 1 LIG1 -0.5867
1736 20 C13 32.6478 33.9066 59.8297 C.ar 1 LIG1 0.3644
1737 21 N5 32.1920 34.6406 60.8230 N.ar 1 LIG1 -0.5523
1738 22 C14 31.9625 35.9388 60.6559 C.ar 1 LIG1 0.3142
1739 23 C15 32.3270 36.4562 63.7305 C.3 1 LIG1 0.0793
1740 24 H2 33.2518 36.7630 63.2421 H 1 LIG1 0.0854
1741 25 O3 32.3415 35.0509 63.9899 O.3 1 LIG1 -0.5260
1742 26 C16 32.1161 37.2482 65.0424 C.3 1 LIG1 0.0473
1743 27 H3 32.9367 37.9475 65.2024 H 1 LIG1 0.0869
1744 28 O4 31.9967 36.3559 66.1523 O.3 1 LIG1 -0.5386
1745 29 H4 31.8418 38.8108 67.1088 H 1 LIG1 0.3867
1746 30 H5 29.9421 39.9457 65.2293 H 1 LIG1 0.0606
1747 31 H6 31.7091 39.9516 65.0143 H 1 LIG1 0.0670
1748 32 H7 30.3143 36.0928 62.9761 H 1 LIG1 0.1234
1749 33 H8 31.1496 39.0569 61.0563 H 1 LIG1 0.2223
1750 34 H9 32.7918 37.1497 56.9315 H 1 LIG1 0.4159
1751 35 H10 34.0444 34.5330 56.4930 H 1 LIG1 0.0948
1752 36 H11 31.6519 34.1530 55.9637 H 1 LIG1 0.0687
1753 37 H12 31.6816 35.5325 54.8392 H 1 LIG1 0.0608
1754 38 H13 33.3958 33.0169 54.6160 H 1 LIG1 0.0661
1755 39 H14 31.9644 33.3887 53.6255 H 1 LIG1 0.0643
1756 40 H15 34.0534 33.9789 52.4272 H 1 LIG1 0.0643
1757 41 H16 33.0840 35.4308 52.7740 H 1 LIG1 0.0620
1758 42 H17 35.4469 34.4312 54.4278 H 1 LIG1 0.0661
1759 43 H18 35.4766 35.8107 53.3033 H 1 LIG1 0.0672
1760 44 H19 33.7327 36.9469 54.6510 H 1 LIG1 0.0678
1761 45 H20 35.1641 36.5750 55.6415 H 1 LIG1 0.0685
1762 46 H21 32.8286 32.8556 60.0005 H 1 LIG1 0.2045
1763 47 H22 31.5597 34.7296 64.4594 H 1 LIG1 0.3907
1764 48 H23 31.7825 36.7937 66.9875 H 1 LIG1 0.3874
1765@<TRIPOS>BOND
1766 1 1 2 1
1767 2 1 29 1
1768 3 2 3 1
1769 4 2 30 1
1770 5 2 31 1
1771 6 3 4 1
1772 7 3 26 1
1773 8 3 5 1
1774 9 5 6 1
1775 10 6 7 1
1776 11 6 23 1
1777 12 6 32 1
1778 13 7 22 1
1779 14 7 8 1
1780 15 8 9 2
1781 16 8 33 1
1782 17 9 10 1
1783 18 10 22 ar
1784 19 10 11 ar
1785 20 11 12 1
1786 21 11 19 ar
1787 22 12 13 1
1788 23 12 34 1
1789 24 13 18 1
1790 25 13 14 1
1791 26 13 35 1
1792 27 14 15 1
1793 28 14 36 1
1794 29 14 37 1
1795 30 15 16 1
1796 31 15 38 1
1797 32 15 39 1
1798 33 16 17 1
1799 34 16 40 1
1800 35 16 41 1
1801 36 17 18 1
1802 37 17 42 1
1803 38 17 43 1
1804 39 18 44 1
1805 40 18 45 1
1806 41 19 20 ar
1807 42 20 21 ar
1808 43 20 46 1
1809 44 21 22 ar
1810 45 23 24 1
1811 46 23 25 1
1812 47 23 26 1
1813 48 25 47 1
1814 49 26 27 1
1815 50 26 28 1
1816 51 28 48 1
1817########## Name: CHEMBL274274
1818########## Protonation: none
1819########## SMILES: NC1=NC2=C(NCC3=CC=CC=C3)C=CC=C2N2C(=O)N(C3=CC=CC=C3)N=C12
1820########## Long Name: NO_LONG_NAME
1821########## FlexRecCode: 1
1822########## Number: 28
1823########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL274274_0.db2.gz
1824########## Rank: 1
1825########## Setnum: 14
1826########## Matchnum: 6885
1827########## Cloud: 1
1828########## Electrostatic: -4.271470
1829########## Gist: 0.000000
1830########## Van der Waals: -36.669205
1831########## Ligand Polar Desolv: 2.857182
1832########## Ligand Apolar Desolv: -2.141221
1833########## Internal Energy: 0.000000
1834########## Receptor Energy: 0.000000
1835########## Receptor Desolvation: 0.000000
1836########## Receptor Hydrophobic: 0.000000
1837########## Total Energy: -40.224712
1838########## Ligand Charge: 0.000000
1839########## Arbitrary: +999.9990
1840########## Ligand Energy: 0.000000
1841
1842@<TRIPOS>MOLECULE
1843 CHEMBL274274 none
1844 47 51 0 0 0
1845
1846
1847
1848@<TRIPOS>ATOM
1849 1 N1 33.0994 39.5623 59.5408 N.pl3 1 LIG1 -0.8131
1850 2 C1 32.9416 38.2834 59.0401 C.2 1 LIG1 0.4688
1851 3 N2 32.4582 37.3349 59.8047 N.2 1 LIG1 -0.5044
1852 4 C2 32.2892 36.0661 59.3450 C.ar 1 LIG1 0.0373
1853 5 C3 31.7675 35.0781 60.1977 C.ar 1 LIG1 0.2674
1854 6 N3 31.4238 35.3986 61.5128 N.pl3 1 LIG1 -0.7203
1855 7 C4 31.6069 36.7662 62.0052 C.3 1 LIG1 0.1632
1856 8 C5 31.1635 36.8459 63.4431 C.ar 1 LIG1 -0.1106
1857 9 C6 29.8502 37.1538 63.7455 C.ar 1 LIG1 -0.0987
1858 10 C7 29.4434 37.2269 65.0646 C.ar 1 LIG1 -0.1221
1859 11 C8 30.3498 36.9916 66.0814 C.ar 1 LIG1 -0.1104
1860 12 C9 31.6628 36.6827 65.7792 C.ar 1 LIG1 -0.1221
1861 13 C10 32.0686 36.6055 64.4599 C.ar 1 LIG1 -0.0987
1862 14 C11 31.5949 33.7866 59.7302 C.ar 1 LIG1 -0.2005
1863 15 C12 31.9340 33.4634 58.4276 C.ar 1 LIG1 -0.0402
1864 16 C13 32.4476 34.4252 57.5795 C.ar 1 LIG1 -0.1757
1865 17 C14 32.6282 35.7261 58.0279 C.ar 1 LIG1 0.1471
1866 18 N4 33.1465 36.6964 57.1721 N.am 1 LIG1 -0.4729
1867 19 C15 33.5520 36.6641 55.8897 C.2 1 LIG1 0.6596
1868 20 O1 33.5443 35.6899 55.1584 O.2 1 LIG1 -0.5115
1869 21 N5 33.9684 37.9040 55.5585 N.am 1 LIG1 -0.3774
1870 22 C16 34.4695 38.3029 54.3138 C.ar 1 LIG1 0.1721
1871 23 C17 34.8687 39.6179 54.1132 C.ar 1 LIG1 -0.1384
1872 24 C18 35.3626 40.0083 52.8840 C.ar 1 LIG1 -0.0925
1873 25 C19 35.4600 39.0913 51.8534 C.ar 1 LIG1 -0.1277
1874 26 C20 35.0629 37.7813 52.0497 C.ar 1 LIG1 -0.0971
1875 27 C21 34.5739 37.3830 53.2784 C.ar 1 LIG1 -0.1230
1876 28 N6 33.8082 38.7204 56.6871 N.2 1 LIG1 -0.2390
1877 29 C22 33.3104 37.9879 57.6476 C.2 1 LIG1 0.2594
1878 30 H1 33.4515 40.2655 58.9729 H 1 LIG1 0.4187
1879 31 H2 32.8542 39.7575 60.4588 H 1 LIG1 0.4192
1880 32 H3 31.0639 34.7157 62.1001 H 1 LIG1 0.4125
1881 33 H4 32.6595 37.0403 61.9338 H 1 LIG1 0.0729
1882 34 H5 31.0113 37.4520 61.4027 H 1 LIG1 0.0729
1883 35 H6 29.1421 37.3377 62.9510 H 1 LIG1 0.1238
1884 36 H7 28.4176 37.4684 65.3007 H 1 LIG1 0.1245
1885 37 H8 30.0322 37.0495 67.1120 H 1 LIG1 0.1237
1886 38 H9 32.3710 36.4992 66.5736 H 1 LIG1 0.1245
1887 39 H10 33.0945 36.3641 64.2237 H 1 LIG1 0.1238
1888 40 H11 31.1940 33.0271 60.3852 H 1 LIG1 0.1353
1889 41 H12 31.7964 32.4529 58.0721 H 1 LIG1 0.1371
1890 42 H13 32.7094 34.1642 56.5648 H 1 LIG1 0.1436
1891 43 H14 34.7926 40.3347 54.9176 H 1 LIG1 0.1538
1892 44 H15 35.6729 41.0308 52.7272 H 1 LIG1 0.1343
1893 45 H16 35.8465 39.3990 50.8931 H 1 LIG1 0.1297
1894 46 H17 35.1398 37.0675 51.2428 H 1 LIG1 0.1337
1895 47 H18 34.2639 36.3597 53.4311 H 1 LIG1 0.1373
1896@<TRIPOS>BOND
1897 1 1 2 1
1898 2 1 30 1
1899 3 1 31 1
1900 4 2 29 1
1901 5 2 3 2
1902 6 3 4 1
1903 7 4 17 ar
1904 8 4 5 ar
1905 9 5 6 1
1906 10 5 14 ar
1907 11 6 7 1
1908 12 6 32 1
1909 13 7 8 1
1910 14 7 33 1
1911 15 7 34 1
1912 16 8 13 ar
1913 17 8 9 ar
1914 18 9 10 ar
1915 19 9 35 1
1916 20 10 11 ar
1917 21 10 36 1
1918 22 11 12 ar
1919 23 11 37 1
1920 24 12 13 ar
1921 25 12 38 1
1922 26 13 39 1
1923 27 14 15 ar
1924 28 14 40 1
1925 29 15 16 ar
1926 30 15 41 1
1927 31 16 17 ar
1928 32 16 42 1
1929 33 17 18 1
1930 34 18 29 1
1931 35 18 19 am
1932 36 19 20 2
1933 37 19 21 am
1934 38 21 22 1
1935 39 21 28 1
1936 40 22 27 ar
1937 41 22 23 ar
1938 42 23 24 ar
1939 43 23 43 1
1940 44 24 25 ar
1941 45 24 44 1
1942 46 25 26 ar
1943 47 25 45 1
1944 48 26 27 ar
1945 49 26 46 1
1946 50 27 47 1
1947 51 28 29 2
1948########## Name: CHEMBL515992
1949########## Protonation: none
1950########## SMILES: CC(=O)NC1=CC(N2CCCC2=O)=NC(N2N=C(C)C=C2C)=N1
1951########## Long Name: NO_LONG_NAME
1952########## FlexRecCode: 1
1953########## Number: 33
1954########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL515992_0.db2.gz
1955########## Rank: 1
1956########## Setnum: 16
1957########## Matchnum: 3866
1958########## Cloud: 1
1959########## Electrostatic: -3.539933
1960########## Gist: 0.000000
1961########## Van der Waals: -24.170816
1962########## Ligand Polar Desolv: 4.523067
1963########## Ligand Apolar Desolv: -2.259365
1964########## Internal Energy: 0.000000
1965########## Receptor Energy: 0.000000
1966########## Receptor Desolvation: 0.000000
1967########## Receptor Hydrophobic: 0.000000
1968########## Total Energy: -25.447046
1969########## Ligand Charge: 0.000000
1970########## Arbitrary: +999.9990
1971########## Ligand Energy: 0.000000
1972
1973@<TRIPOS>MOLECULE
1974 CHEMBL515992 none
1975 41 43 0 0 0
1976
1977
1978
1979@<TRIPOS>ATOM
1980 1 C1 35.1082 31.1066 55.0420 C.3 1 LIG1 -0.1722
1981 2 C2 34.9547 32.6051 55.0869 C.2 1 LIG1 0.5016
1982 3 O1 35.3496 33.2831 54.1624 O.2 1 LIG1 -0.4672
1983 4 N1 34.3783 33.1916 56.1549 N.am 1 LIG1 -0.6528
1984 5 C3 34.2366 34.5748 56.1963 C.ar 1 LIG1 0.4544
1985 6 C4 34.6811 35.3613 55.1381 C.ar 1 LIG1 -0.3124
1986 7 C5 34.5178 36.7405 55.2246 C.ar 1 LIG1 0.4603
1987 8 N2 34.9463 37.5672 54.1911 N.am 1 LIG1 -0.5432
1988 9 C6 35.5800 37.0891 52.9567 C.3 1 LIG1 0.1008
1989 10 C7 35.4773 38.2642 51.9591 C.3 1 LIG1 -0.1331
1990 11 C8 35.3919 39.4795 52.9111 C.3 1 LIG1 -0.1488
1991 12 C9 34.8279 38.9062 54.1924 C.2 1 LIG1 0.5260
1992 13 O2 34.3459 39.5600 55.0929 O.2 1 LIG1 -0.4988
1993 14 N3 33.9463 37.2575 56.3083 N.ar 1 LIG1 -0.5615
1994 15 C10 33.5357 36.4781 57.2953 C.ar 1 LIG1 0.6228
1995 16 N4 32.9408 37.0581 58.4156 N.pl3 1 LIG1 -0.3192
1996 17 N5 32.4610 36.3764 59.5416 N.2 1 LIG1 -0.2635
1997 18 C11 31.9754 37.2571 60.3776 C.2 1 LIG1 0.0926
1998 19 C12 31.3569 36.9531 61.7178 C.3 1 LIG1 -0.0737
1999 20 C13 32.1278 38.5302 59.8155 C.2 1 LIG1 -0.2649
2000 21 C14 32.7285 38.3861 58.6125 C.2 1 LIG1 0.1235
2001 22 C15 33.0882 39.4959 57.6586 C.3 1 LIG1 -0.0825
2002 23 N6 33.6692 35.1631 57.2457 N.ar 1 LIG1 -0.5447
2003 24 H1 34.6984 30.6717 55.9536 H 1 LIG1 0.1007
2004 25 H2 34.5724 30.7121 54.1786 H 1 LIG1 0.0936
2005 26 H3 36.1650 30.8518 54.9611 H 1 LIG1 0.0934
2006 27 H4 34.0624 32.6492 56.8944 H 1 LIG1 0.4263
2007 28 H5 35.1414 34.9122 54.2704 H 1 LIG1 0.1800
2008 29 H6 36.6251 36.8409 53.1409 H 1 LIG1 0.0883
2009 30 H7 35.0472 36.2197 52.5715 H 1 LIG1 0.0962
2010 31 H8 36.3669 38.3218 51.3316 H 1 LIG1 0.1019
2011 32 H9 34.5770 38.1815 51.3502 H 1 LIG1 0.0887
2012 33 H10 36.3825 39.9015 53.0811 H 1 LIG1 0.1166
2013 34 H11 34.7189 40.2350 52.5058 H 1 LIG1 0.1143
2014 35 H12 31.0415 37.8827 62.1917 H 1 LIG1 0.0817
2015 36 H13 30.4922 36.3039 61.5800 H 1 LIG1 0.0824
2016 37 H14 32.0895 36.4529 62.3510 H 1 LIG1 0.0762
2017 38 H15 31.8230 39.4636 60.2654 H 1 LIG1 0.1591
2018 39 H16 32.7965 40.4539 58.0892 H 1 LIG1 0.0854
2019 40 H17 34.1638 39.4893 57.4824 H 1 LIG1 0.1001
2020 41 H18 32.5643 39.3474 56.7143 H 1 LIG1 0.0717
2021@<TRIPOS>BOND
2022 1 1 2 1
2023 2 1 24 1
2024 3 1 25 1
2025 4 1 26 1
2026 5 2 3 2
2027 6 2 4 am
2028 7 4 5 1
2029 8 4 27 1
2030 9 5 23 ar
2031 10 5 6 ar
2032 11 6 7 ar
2033 12 6 28 1
2034 13 7 8 1
2035 14 7 14 ar
2036 15 8 12 am
2037 16 8 9 1
2038 17 9 10 1
2039 18 9 29 1
2040 19 9 30 1
2041 20 10 11 1
2042 21 10 31 1
2043 22 10 32 1
2044 23 11 12 1
2045 24 11 33 1
2046 25 11 34 1
2047 26 12 13 2
2048 27 14 15 ar
2049 28 15 16 1
2050 29 15 23 ar
2051 30 16 21 1
2052 31 16 17 1
2053 32 17 18 2
2054 33 18 19 1
2055 34 18 20 1
2056 35 19 35 1
2057 36 19 36 1
2058 37 19 37 1
2059 38 20 21 2
2060 39 20 38 1
2061 40 21 22 1
2062 41 22 39 1
2063 42 22 40 1
2064 43 22 41 1
2065########## Name: CHEMBL508786
2066########## Protonation: none
2067########## SMILES: COC[C@H]1CCCN1C1=CC(NC(C)=O)=NC(C2=CC=C(C)O2)=N1
2068########## Long Name: NO_LONG_NAME
2069########## FlexRecCode: 1
2070########## Number: 13
2071########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL508786_0.db2.gz
2072########## Rank: 1
2073########## Setnum: 29
2074########## Matchnum: 1788
2075########## Cloud: 1
2076########## Electrostatic: -4.116435
2077########## Gist: 0.000000
2078########## Van der Waals: -24.050615
2079########## Ligand Polar Desolv: 4.968259
2080########## Ligand Apolar Desolv: -1.166824
2081########## Internal Energy: 0.000000
2082########## Receptor Energy: 0.000000
2083########## Receptor Desolvation: 0.000000
2084########## Receptor Hydrophobic: 0.000000
2085########## Total Energy: -24.365614
2086########## Ligand Charge: 0.000000
2087########## Arbitrary: +999.9990
2088########## Ligand Energy: 0.000000
2089
2090@<TRIPOS>MOLECULE
2091 CHEMBL508786 none
2092 46 48 0 0 0
2093
2094
2095
2096@<TRIPOS>ATOM
2097 1 C1 32.0135 32.9463 62.1023 C.3 1 LIG1 0.0316
2098 2 O1 31.5792 33.6053 63.2935 O.3 1 LIG1 -0.3710
2099 3 C2 31.8311 35.0119 63.3047 C.3 1 LIG1 0.0766
2100 4 C3 30.7535 35.7295 62.4893 C.3 1 LIG1 0.0825
2101 5 H1 30.5135 35.1579 61.5927 H 1 LIG1 0.0749
2102 6 C4 29.4822 35.9456 63.3475 C.3 1 LIG1 -0.1196
2103 7 C5 28.8270 37.1592 62.6371 C.3 1 LIG1 -0.1411
2104 8 C6 30.0425 37.9999 62.1930 C.3 1 LIG1 0.0546
2105 9 N1 31.2033 37.0905 62.1269 N.pl3 1 LIG1 -0.4779
2106 10 C7 31.7774 37.1086 60.8653 C.ar 1 LIG1 0.3863
2107 11 C8 32.2691 38.2978 60.3307 C.ar 1 LIG1 -0.3027
2108 12 C9 32.8373 38.2698 59.0606 C.ar 1 LIG1 0.4236
2109 13 N2 33.3409 39.4337 58.4886 N.am 1 LIG1 -0.6587
2110 14 C10 33.8895 39.3970 57.2580 C.2 1 LIG1 0.5004
2111 15 C11 33.9572 38.0952 56.5018 C.3 1 LIG1 -0.1721
2112 16 O2 34.3285 40.4114 56.7594 O.2 1 LIG1 -0.4668
2113 17 N3 32.8933 37.1172 58.4012 N.ar 1 LIG1 -0.5029
2114 18 C12 32.4151 36.0014 58.9404 C.ar 1 LIG1 0.4409
2115 19 C13 32.4961 34.7414 58.1768 C.2 1 LIG1 0.0128
2116 20 C14 31.6212 33.7021 58.2554 C.2 1 LIG1 -0.1174
2117 21 C15 32.0805 32.7173 57.3610 C.2 1 LIG1 -0.2246
2118 22 C16 33.2017 33.1976 56.7855 C.2 1 LIG1 0.0176
2119 23 C17 34.0377 32.4804 55.7570 C.3 1 LIG1 -0.0777
2120 24 O3 33.4462 34.4219 57.2762 O.3 1 LIG1 -0.1494
2121 25 N4 31.8712 35.9904 60.1520 N.ar 1 LIG1 -0.5058
2122 26 H2 31.7865 31.8825 62.1722 H 1 LIG1 0.0375
2123 27 H3 31.4965 33.3722 61.2425 H 1 LIG1 0.0399
2124 28 H4 33.0884 33.0815 61.9835 H 1 LIG1 0.0862
2125 29 H5 31.8124 35.3762 64.3318 H 1 LIG1 0.0494
2126 30 H6 32.8096 35.2092 62.8669 H 1 LIG1 0.0553
2127 31 H7 28.8314 35.0721 63.3083 H 1 LIG1 0.0798
2128 32 H8 29.7431 36.1902 64.3772 H 1 LIG1 0.0954
2129 33 H9 28.2476 36.8333 61.7732 H 1 LIG1 0.0692
2130 34 H10 28.2026 37.7213 63.3314 H 1 LIG1 0.0848
2131 35 H11 29.8554 38.4317 61.2099 H 1 LIG1 0.0601
2132 36 H12 30.2309 38.7914 62.9184 H 1 LIG1 0.0918
2133 37 H13 32.2101 39.2203 60.8890 H 1 LIG1 0.1482
2134 38 H14 33.2972 40.2716 58.9754 H 1 LIG1 0.4223
2135 39 H15 34.4298 38.2616 55.5337 H 1 LIG1 0.0932
2136 40 H16 34.5418 37.3735 57.0723 H 1 LIG1 0.1003
2137 41 H17 32.9489 37.7090 56.3521 H 1 LIG1 0.0930
2138 42 H18 30.7444 33.6439 58.8833 H 1 LIG1 0.1645
2139 43 H19 31.6218 31.7582 57.1713 H 1 LIG1 0.1560
2140 44 H20 34.8818 33.1088 55.4725 H 1 LIG1 0.0863
2141 45 H21 34.4065 31.5447 56.1769 H 1 LIG1 0.0800
2142 46 H22 33.4294 32.2692 54.8775 H 1 LIG1 0.0928
2143@<TRIPOS>BOND
2144 1 1 2 1
2145 2 1 26 1
2146 3 1 27 1
2147 4 1 28 1
2148 5 2 3 1
2149 6 3 4 1
2150 7 3 29 1
2151 8 3 30 1
2152 9 4 5 1
2153 10 4 9 1
2154 11 4 6 1
2155 12 6 7 1
2156 13 6 31 1
2157 14 6 32 1
2158 15 7 8 1
2159 16 7 33 1
2160 17 7 34 1
2161 18 8 9 1
2162 19 8 35 1
2163 20 8 36 1
2164 21 9 10 1
2165 22 10 25 ar
2166 23 10 11 ar
2167 24 11 12 ar
2168 25 11 37 1
2169 26 12 13 1
2170 27 12 17 ar
2171 28 13 14 am
2172 29 13 38 1
2173 30 14 15 1
2174 31 14 16 2
2175 32 15 39 1
2176 33 15 40 1
2177 34 15 41 1
2178 35 17 18 ar
2179 36 18 19 1
2180 37 18 25 ar
2181 38 19 24 1
2182 39 19 20 2
2183 40 20 21 1
2184 41 20 42 1
2185 42 21 22 2
2186 43 21 43 1
2187 44 22 23 1
2188 45 22 24 1
2189 46 23 44 1
2190 47 23 45 1
2191 48 23 46 1
2192########## Name: CHEMBL77279
2193########## Protonation: none
2194########## SMILES: CCCN1C2=C(N=C(C=CC3=CC(OC)=C(OC)C(OC)=C3)N2)C(=O)N(CCC)C1=O
2195########## Long Name: NO_LONG_NAME
2196########## FlexRecCode: 1
2197########## Number: 11
2198########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL77279_0.db2.gz
2199########## Rank: 1
2200########## Setnum: 51
2201########## Matchnum: 2498
2202########## Cloud: 1
2203########## Electrostatic: -3.344923
2204########## Gist: 0.000000
2205########## Van der Waals: -26.316952
2206########## Ligand Polar Desolv: 3.027179
2207########## Ligand Apolar Desolv: -1.183920
2208########## Internal Energy: 0.000000
2209########## Receptor Energy: 0.000000
2210########## Receptor Desolvation: 0.000000
2211########## Receptor Hydrophobic: 0.000000
2212########## Total Energy: -27.818615
2213########## Ligand Charge: 0.000000
2214########## Arbitrary: +999.9990
2215########## Ligand Energy: 0.000000
2216
2217@<TRIPOS>MOLECULE
2218 CHEMBL77279 none
2219 59 61 0 0 0
2220
2221
2222
2223@<TRIPOS>ATOM
2224 1 C1 29.4212 32.0599 67.3086 C.3 1 LIG1 -0.1495
2225 2 C2 29.0818 33.4851 66.8673 C.3 1 LIG1 -0.1424
2226 3 C3 30.2446 34.4169 67.2145 C.3 1 LIG1 0.1051
2227 4 N1 29.9196 35.7815 66.7922 N.am 1 LIG1 -0.5149
2228 5 C4 30.2549 36.1979 65.5256 C.2 1 LIG1 0.2815
2229 6 C5 29.9419 37.4969 65.1331 C.2 1 LIG1 -0.0848
2230 7 N2 30.3681 37.6571 63.8672 N.2 1 LIG1 -0.3915
2231 8 C6 30.9242 36.5394 63.4540 C.2 1 LIG1 0.2586
2232 9 C7 31.5090 36.3202 62.1276 C.2 1 LIG1 -0.0930
2233 10 C8 31.5035 37.3127 61.2168 C.2 1 LIG1 -0.0453
2234 11 C9 32.0907 37.0928 59.8852 C.ar 1 LIG1 0.0082
2235 12 C10 32.2708 35.7920 59.4048 C.ar 1 LIG1 -0.2230
2236 13 C11 32.8229 35.5890 58.1533 C.ar 1 LIG1 0.1495
2237 14 O1 32.9985 34.3243 57.6854 O.3 1 LIG1 -0.3010
2238 15 C12 31.9192 33.7509 56.9447 C.3 1 LIG1 0.0234
2239 16 C13 33.1987 36.6777 57.3719 C.ar 1 LIG1 0.0361
2240 17 O2 33.7405 36.4745 56.1410 O.3 1 LIG1 -0.3128
2241 18 C14 33.0440 37.0331 55.0253 C.3 1 LIG1 0.0354
2242 19 C15 33.0208 37.9738 57.8468 C.ar 1 LIG1 0.1506
2243 20 O3 33.3889 39.0347 57.0796 O.3 1 LIG1 -0.3015
2244 21 C16 33.1781 40.3369 57.6291 C.3 1 LIG1 0.0223
2245 22 C17 32.4645 38.1842 59.0951 C.ar 1 LIG1 -0.2105
2246 23 N3 30.8695 35.6085 64.4657 N.pl3 1 LIG1 -0.5519
2247 24 C18 29.2640 38.3679 66.0974 C.2 1 LIG1 0.5948
2248 25 O4 28.9685 39.5115 65.8030 O.2 1 LIG1 -0.4764
2249 26 N4 28.9742 37.8724 67.3198 N.am 1 LIG1 -0.5515
2250 27 C19 28.2965 38.7230 68.3014 C.3 1 LIG1 0.1126
2251 28 C20 26.7819 38.5631 68.1552 C.3 1 LIG1 -0.1386
2252 29 C21 26.0739 39.4513 69.1804 C.3 1 LIG1 -0.1475
2253 30 C22 29.2926 36.6090 67.6463 C.2 1 LIG1 0.7149
2254 31 O5 29.0137 36.2026 68.7579 O.2 1 LIG1 -0.5257
2255 32 H1 28.5927 31.3960 67.0613 H 1 LIG1 0.0647
2256 33 H2 30.3215 31.7249 66.7937 H 1 LIG1 0.0571
2257 34 H3 29.5910 32.0435 68.3851 H 1 LIG1 0.0631
2258 35 H4 28.9119 33.5015 65.7909 H 1 LIG1 0.0633
2259 36 H5 28.1815 33.8201 67.3825 H 1 LIG1 0.0770
2260 37 H6 30.4145 34.4005 68.2911 H 1 LIG1 0.1122
2261 38 H7 31.1449 34.0818 66.6995 H 1 LIG1 0.0861
2262 39 H8 31.9443 35.3632 61.8807 H 1 LIG1 0.1382
2263 40 H9 31.0683 38.2697 61.4638 H 1 LIG1 0.1436
2264 41 H10 31.9795 34.9468 60.0107 H 1 LIG1 0.1378
2265 42 H11 32.1893 32.7425 56.6310 H 1 LIG1 0.1045
2266 43 H12 31.0291 33.7100 57.5725 H 1 LIG1 0.0581
2267 44 H13 31.7163 34.3628 56.0658 H 1 LIG1 0.0568
2268 45 H14 33.5817 36.7982 54.1066 H 1 LIG1 0.0454
2269 46 H15 32.0396 36.6124 54.9762 H 1 LIG1 0.0938
2270 47 H16 32.9795 38.1149 55.1419 H 1 LIG1 0.0446
2271 48 H17 33.5140 41.0905 56.9169 H 1 LIG1 0.1048
2272 49 H18 32.1167 40.4774 57.8335 H 1 LIG1 0.0593
2273 50 H19 33.7427 40.4359 58.5562 H 1 LIG1 0.0604
2274 51 H20 32.3268 39.1903 59.4630 H 1 LIG1 0.1426
2275 52 H21 31.2068 34.6997 64.4294 H 1 LIG1 0.4301
2276 53 H22 28.5975 38.4285 69.3067 H 1 LIG1 0.1035
2277 54 H23 28.5700 39.7641 68.1305 H 1 LIG1 0.1036
2278 55 H24 26.4807 38.8577 67.1499 H 1 LIG1 0.0690
2279 56 H25 26.5082 37.5220 68.3262 H 1 LIG1 0.0682
2280 57 H26 24.9950 39.3374 69.0763 H 1 LIG1 0.0593
2281 58 H27 26.3750 39.1568 70.1858 H 1 LIG1 0.0600
2282 59 H28 26.3475 40.4924 69.0095 H 1 LIG1 0.0617
2283@<TRIPOS>BOND
2284 1 1 2 1
2285 2 1 32 1
2286 3 1 33 1
2287 4 1 34 1
2288 5 2 3 1
2289 6 2 35 1
2290 7 2 36 1
2291 8 3 4 1
2292 9 3 37 1
2293 10 3 38 1
2294 11 4 30 am
2295 12 4 5 1
2296 13 5 23 1
2297 14 5 6 2
2298 15 6 7 1
2299 16 6 24 1
2300 17 7 8 2
2301 18 8 9 1
2302 19 8 23 1
2303 20 9 10 2
2304 21 9 39 1
2305 22 10 11 1
2306 23 10 40 1
2307 24 11 22 ar
2308 25 11 12 ar
2309 26 12 13 ar
2310 27 12 41 1
2311 28 13 14 1
2312 29 13 16 ar
2313 30 14 15 1
2314 31 15 42 1
2315 32 15 43 1
2316 33 15 44 1
2317 34 16 17 1
2318 35 16 19 ar
2319 36 17 18 1
2320 37 18 45 1
2321 38 18 46 1
2322 39 18 47 1
2323 40 19 20 1
2324 41 19 22 ar
2325 42 20 21 1
2326 43 21 48 1
2327 44 21 49 1
2328 45 21 50 1
2329 46 22 51 1
2330 47 23 52 1
2331 48 24 25 2
2332 49 24 26 am
2333 50 26 27 1
2334 51 26 30 am
2335 52 27 28 1
2336 53 27 53 1
2337 54 27 54 1
2338 55 28 29 1
2339 56 28 55 1
2340 57 28 56 1
2341 58 29 57 1
2342 59 29 58 1
2343 60 29 59 1
2344 61 30 31 2
2345########## Name: CHEMBL179265
2346########## Protonation: none
2347########## SMILES: NC1=NC(C2=CC=CC(N3CCC4(CC3)OCCO4)=C2)=CC2=NC(C3=CC=CO3)=NN21
2348########## Long Name: NO_LONG_NAME
2349########## FlexRecCode: 1
2350########## Number: 4
2351########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL179265_0.db2.gz
2352########## Rank: 1
2353########## Setnum: 37
2354########## Matchnum: 4027
2355########## Cloud: 1
2356########## Electrostatic: -8.792987
2357########## Gist: 0.000000
2358########## Van der Waals: -36.911610
2359########## Ligand Polar Desolv: 3.260170
2360########## Ligand Apolar Desolv: -1.962601
2361########## Internal Energy: 0.000000
2362########## Receptor Energy: 0.000000
2363########## Receptor Desolvation: 0.000000
2364########## Receptor Hydrophobic: 0.000000
2365########## Total Energy: -44.407028
2366########## Ligand Charge: 0.000000
2367########## Arbitrary: +999.9990
2368########## Ligand Energy: 0.000000
2369
2370@<TRIPOS>MOLECULE
2371 CHEMBL179265 none
2372 53 58 0 0 0
2373
2374
2375
2376@<TRIPOS>ATOM
2377 1 N1 33.2189 40.9373 59.1706 N.pl3 1 LIG1 -0.8075
2378 2 C1 33.1180 39.6050 58.8439 C.2 1 LIG1 0.6538
2379 3 N2 32.6691 38.7540 59.7378 N.2 1 LIG1 -0.5484
2380 4 C2 32.5518 37.4447 59.4674 C.2 1 LIG1 0.2534
2381 5 C3 32.0405 36.5180 60.5049 C.ar 1 LIG1 -0.0340
2382 6 C4 31.9228 35.1561 60.2293 C.ar 1 LIG1 -0.1129
2383 7 C5 31.4463 34.2943 61.1970 C.ar 1 LIG1 -0.0952
2384 8 C6 31.0842 34.7766 62.4403 C.ar 1 LIG1 -0.1494
2385 9 C7 31.1977 36.1327 62.7242 C.ar 1 LIG1 0.1065
2386 10 N3 30.8301 36.6163 63.9823 N.pl3 1 LIG1 -0.4889
2387 11 C8 31.9901 37.1678 64.6938 C.3 1 LIG1 0.0638
2388 12 C9 31.5822 37.5486 66.1190 C.3 1 LIG1 -0.1345
2389 13 C10 30.4509 38.5776 66.0617 C.3 1 LIG1 0.2549
2390 14 C11 29.2743 38.0028 65.2699 C.3 1 LIG1 -0.1178
2391 15 C12 29.7530 37.6081 63.8704 C.3 1 LIG1 0.0562
2392 16 O1 30.0223 38.8938 67.3957 O.3 1 LIG1 -0.3688
2393 17 C13 30.7526 40.0949 67.7436 C.3 1 LIG1 0.0146
2394 18 C14 30.7924 40.8435 66.3879 C.3 1 LIG1 0.0199
2395 19 O2 30.9194 39.7743 65.4284 O.3 1 LIG1 -0.3763
2396 20 C15 31.6815 37.0044 61.7605 C.ar 1 LIG1 -0.0902
2397 21 C16 32.9069 36.9586 58.2220 C.2 1 LIG1 -0.2159
2398 22 C17 33.3883 37.8660 57.2611 C.2 1 LIG1 0.3536
2399 23 N4 33.8031 37.7383 56.0105 N.2 1 LIG1 -0.5239
2400 24 C18 34.1628 38.9342 55.5334 C.2 1 LIG1 0.3537
2401 25 C19 34.6777 39.1913 54.1721 C.2 1 LIG1 0.0365
2402 26 C20 34.8587 38.2601 53.1985 C.2 1 LIG1 -0.1267
2403 27 C21 35.3622 38.9421 52.0730 C.2 1 LIG1 -0.2189
2404 28 C22 35.4625 40.2426 52.4119 C.2 1 LIG1 -0.0079
2405 29 O3 35.0435 40.3903 53.6788 O.3 1 LIG1 -0.1609
2406 30 N5 33.9854 39.8502 56.4685 N.2 1 LIG1 -0.3216
2407 31 N6 33.4802 39.1926 57.5975 N.pl3 1 LIG1 -0.3617
2408 32 H1 33.5438 41.5742 58.5149 H 1 LIG1 0.4243
2409 33 H2 32.9614 41.2407 60.0552 H 1 LIG1 0.4295
2410 34 H3 32.2039 34.7754 59.2586 H 1 LIG1 0.1321
2411 35 H4 31.3558 33.2398 60.9813 H 1 LIG1 0.1312
2412 36 H5 30.7118 34.0980 63.1934 H 1 LIG1 0.1312
2413 37 H6 32.7828 36.4204 64.7302 H 1 LIG1 0.0880
2414 38 H7 32.3500 38.0534 64.1700 H 1 LIG1 0.0544
2415 39 H8 31.2396 36.6601 66.6492 H 1 LIG1 0.0924
2416 40 H9 32.4381 37.9772 66.6404 H 1 LIG1 0.0787
2417 41 H10 28.8851 37.1234 65.7829 H 1 LIG1 0.0914
2418 42 H11 28.4892 38.7544 65.1874 H 1 LIG1 0.0834
2419 43 H12 30.1251 38.4914 63.3513 H 1 LIG1 0.0575
2420 44 H13 28.9221 37.1804 63.3096 H 1 LIG1 0.0902
2421 45 H14 30.2151 40.6749 68.4938 H 1 LIG1 0.1107
2422 46 H15 31.7591 39.8543 68.0861 H 1 LIG1 0.0767
2423 47 H16 29.8678 41.3979 66.2266 H 1 LIG1 0.0776
2424 48 H17 31.6547 41.5084 66.3401 H 1 LIG1 0.1009
2425 49 H18 31.7709 38.0582 61.9789 H 1 LIG1 0.1395
2426 50 H19 32.8168 35.9070 57.9930 H 1 LIG1 0.1682
2427 51 H20 34.6560 37.2019 53.2733 H 1 LIG1 0.1633
2428 52 H21 35.6191 38.5053 51.1194 H 1 LIG1 0.1598
2429 53 H22 35.8175 41.0350 51.7696 H 1 LIG1 0.2135
2430@<TRIPOS>BOND
2431 1 1 2 1
2432 2 1 32 1
2433 3 1 33 1
2434 4 2 31 1
2435 5 2 3 2
2436 6 3 4 1
2437 7 4 5 1
2438 8 4 21 2
2439 9 5 20 ar
2440 10 5 6 ar
2441 11 6 7 ar
2442 12 6 34 1
2443 13 7 8 ar
2444 14 7 35 1
2445 15 8 9 ar
2446 16 8 36 1
2447 17 9 10 1
2448 18 9 20 ar
2449 19 10 15 1
2450 20 10 11 1
2451 21 11 12 1
2452 22 11 37 1
2453 23 11 38 1
2454 24 12 13 1
2455 25 12 39 1
2456 26 12 40 1
2457 27 13 19 1
2458 28 13 14 1
2459 29 13 16 1
2460 30 14 15 1
2461 31 14 41 1
2462 32 14 42 1
2463 33 15 43 1
2464 34 15 44 1
2465 35 16 17 1
2466 36 17 18 1
2467 37 17 45 1
2468 38 17 46 1
2469 39 18 19 1
2470 40 18 47 1
2471 41 18 48 1
2472 42 20 49 1
2473 43 21 22 1
2474 44 21 50 1
2475 45 22 31 1
2476 46 22 23 2
2477 47 23 24 1
2478 48 24 25 1
2479 49 24 30 2
2480 50 25 29 1
2481 51 25 26 2
2482 52 26 27 1
2483 53 26 51 1
2484 54 27 28 2
2485 55 27 52 1
2486 56 28 29 1
2487 57 28 53 1
2488 58 30 31 1
2489########## Name: CHEMBL220445
2490########## Protonation: none
2491########## SMILES: CCSC1=NC(N)=NC(C2=CC=CC=C2)=N1
2492########## Long Name: NO_LONG_NAME
2493########## FlexRecCode: 1
2494########## Number: 61
2495########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL220445_0.db2.gz
2496########## Rank: 1
2497########## Setnum: 2
2498########## Matchnum: 2442
2499########## Cloud: 1
2500########## Electrostatic: -6.258765
2501########## Gist: 0.000000
2502########## Van der Waals: -23.283543
2503########## Ligand Polar Desolv: 2.071638
2504########## Ligand Apolar Desolv: -1.844092
2505########## Internal Energy: 0.000000
2506########## Receptor Energy: 0.000000
2507########## Receptor Desolvation: 0.000000
2508########## Receptor Hydrophobic: 0.000000
2509########## Total Energy: -29.314762
2510########## Ligand Charge: 0.000000
2511########## Arbitrary: +999.9990
2512########## Ligand Energy: 0.000000
2513
2514@<TRIPOS>MOLECULE
2515 CHEMBL220445 none
2516 28 29 0 0 0
2517
2518
2519
2520@<TRIPOS>ATOM
2521 1 C1 34.9294 36.9220 52.7314 C.3 1 LIG1 -0.1425
2522 2 C2 34.4003 36.9771 54.1660 C.3 1 LIG1 -0.1155
2523 3 S1 34.5864 38.6571 54.8135 S.3 1 LIG1 0.0334
2524 4 C3 33.9184 38.4380 56.4291 C.ar 1 LIG1 0.3771
2525 5 N1 33.8634 39.4658 57.2710 N.ar 1 LIG1 -0.6183
2526 6 C4 33.3596 39.3008 58.4896 C.ar 1 LIG1 0.6165
2527 7 N2 33.3027 40.3680 59.3631 N.pl3 1 LIG1 -0.8027
2528 8 N3 32.9100 38.1079 58.8675 N.ar 1 LIG1 -0.6076
2529 9 C5 32.9647 37.0793 58.0258 C.ar 1 LIG1 0.4591
2530 10 C6 32.4632 35.7490 58.4471 C.ar 1 LIG1 -0.0608
2531 11 C7 32.5246 34.6680 57.5693 C.ar 1 LIG1 -0.0596
2532 12 C8 32.0568 33.4321 57.9670 C.ar 1 LIG1 -0.1326
2533 13 C9 31.5273 33.2650 59.2340 C.ar 1 LIG1 -0.0898
2534 14 C10 31.4634 34.3343 60.1094 C.ar 1 LIG1 -0.1339
2535 15 C11 31.9339 35.5734 59.7247 C.ar 1 LIG1 -0.0611
2536 16 N4 33.4640 37.2455 56.8050 N.ar 1 LIG1 -0.5721
2537 17 H1 34.8175 35.9103 52.3415 H 1 LIG1 0.0796
2538 18 H2 34.3647 37.6160 52.1089 H 1 LIG1 0.0671
2539 19 H3 35.9833 37.2005 52.7219 H 1 LIG1 0.0670
2540 20 H4 33.3466 36.6986 54.1756 H 1 LIG1 0.0963
2541 21 H5 34.9653 36.2832 54.7885 H 1 LIG1 0.0964
2542 22 H6 33.6304 41.2383 59.0875 H 1 LIG1 0.4187
2543 23 H7 32.9351 40.2475 60.2527 H 1 LIG1 0.4197
2544 24 H8 32.9372 34.7975 56.5796 H 1 LIG1 0.1396
2545 25 H9 32.1039 32.5938 57.2878 H 1 LIG1 0.1311
2546 26 H10 31.1621 32.2961 59.5409 H 1 LIG1 0.1279
2547 27 H11 31.0487 34.1981 61.0972 H 1 LIG1 0.1301
2548 28 H12 31.8838 36.4074 60.4090 H 1 LIG1 0.1369
2549@<TRIPOS>BOND
2550 1 1 2 1
2551 2 1 17 1
2552 3 1 18 1
2553 4 1 19 1
2554 5 2 3 1
2555 6 2 20 1
2556 7 2 21 1
2557 8 3 4 1
2558 9 4 16 ar
2559 10 4 5 ar
2560 11 5 6 ar
2561 12 6 7 1
2562 13 6 8 ar
2563 14 7 22 1
2564 15 7 23 1
2565 16 8 9 ar
2566 17 9 10 1
2567 18 9 16 ar
2568 19 10 15 ar
2569 20 10 11 ar
2570 21 11 12 ar
2571 22 11 24 1
2572 23 12 13 ar
2573 24 12 25 1
2574 25 13 14 ar
2575 26 13 26 1
2576 27 14 15 ar
2577 28 14 27 1
2578 29 15 28 1
2579########## Name: CHEMBL1093313
2580########## Protonation: none
2581########## SMILES: NC1=NC(OC2=CC=CC=C2)=NC2=NC(C3=CC=CO3)=NN21
2582########## Long Name: NO_LONG_NAME
2583########## FlexRecCode: 1
2584########## Number: 1
2585########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL1093313_0.db2.gz
2586########## Rank: 1
2587########## Setnum: 7
2588########## Matchnum: 3780
2589########## Cloud: 1
2590########## Electrostatic: -4.184809
2591########## Gist: 0.000000
2592########## Van der Waals: -29.812979
2593########## Ligand Polar Desolv: 3.164065
2594########## Ligand Apolar Desolv: -1.754260
2595########## Internal Energy: 0.000000
2596########## Receptor Energy: 0.000000
2597########## Receptor Desolvation: 0.000000
2598########## Receptor Hydrophobic: 0.000000
2599########## Total Energy: -32.587982
2600########## Ligand Charge: 0.000000
2601########## Arbitrary: +999.9990
2602########## Ligand Energy: 0.000000
2603
2604@<TRIPOS>MOLECULE
2605 CHEMBL1093313 none
2606 32 35 0 0 0
2607
2608
2609
2610@<TRIPOS>ATOM
2611 1 N1 32.9924 39.4745 59.7099 N.pl3 1 LIG1 -0.7794
2612 2 C1 32.8760 38.2394 59.1282 C.2 1 LIG1 0.7100
2613 3 N2 32.3901 37.2213 59.8160 N.2 1 LIG1 -0.5839
2614 4 C2 32.2736 36.0155 59.2567 C.2 1 LIG1 0.5970
2615 5 O1 31.7726 34.9916 59.9857 O.3 1 LIG1 -0.2085
2616 6 C3 30.8704 35.2831 60.9594 C.ar 1 LIG1 0.0755
2617 7 C4 30.9883 34.7009 62.2130 C.ar 1 LIG1 -0.0970
2618 8 C5 30.0700 34.9989 63.2011 C.ar 1 LIG1 -0.1062
2619 9 C6 29.0338 35.8766 62.9413 C.ar 1 LIG1 -0.1033
2620 10 C7 28.9135 36.4580 61.6924 C.ar 1 LIG1 -0.1082
2621 11 C8 29.8329 36.1680 60.7030 C.ar 1 LIG1 -0.1041
2622 12 N3 32.6377 35.8024 58.0049 N.2 1 LIG1 -0.5683
2623 13 C9 33.1361 36.8065 57.2688 C.2 1 LIG1 0.5375
2624 14 N4 33.5728 36.8894 56.0231 N.2 1 LIG1 -0.5036
2625 15 C10 33.9730 38.1417 55.7688 C.2 1 LIG1 0.3705
2626 16 C11 34.5220 38.6191 54.4825 C.2 1 LIG1 0.0319
2627 17 C12 35.2231 37.8728 53.5881 C.2 1 LIG1 -0.1201
2628 18 C13 35.5465 38.7250 52.5138 C.2 1 LIG1 -0.2194
2629 19 C14 35.0321 39.9367 52.8023 C.2 1 LIG1 -0.0036
2630 20 O2 34.4096 39.8678 53.9899 O.3 1 LIG1 -0.1597
2631 21 N5 33.7997 38.8826 56.8471 N.2 1 LIG1 -0.3138
2632 22 N6 33.2554 38.0503 57.8316 N.pl3 1 LIG1 -0.4115
2633 23 H1 33.3442 40.2202 59.1988 H 1 LIG1 0.4323
2634 24 H2 32.7194 39.6042 60.6315 H 1 LIG1 0.4362
2635 25 H3 31.7974 34.0149 62.4163 H 1 LIG1 0.1286
2636 26 H4 30.1613 34.5457 64.1771 H 1 LIG1 0.1332
2637 27 H5 28.3168 36.1084 63.7150 H 1 LIG1 0.1312
2638 28 H6 28.1028 37.1427 61.4917 H 1 LIG1 0.1343
2639 29 H7 29.7385 36.6223 59.7276 H 1 LIG1 0.1325
2640 30 H8 35.4825 36.8287 53.6831 H 1 LIG1 0.1648
2641 31 H9 36.1019 38.4577 51.6270 H 1 LIG1 0.1607
2642 32 H10 35.1054 40.8163 52.1799 H 1 LIG1 0.2146
2643@<TRIPOS>BOND
2644 1 1 2 1
2645 2 1 23 1
2646 3 1 24 1
2647 4 2 22 1
2648 5 2 3 2
2649 6 3 4 1
2650 7 4 5 1
2651 8 4 12 2
2652 9 5 6 1
2653 10 6 11 ar
2654 11 6 7 ar
2655 12 7 8 ar
2656 13 7 25 1
2657 14 8 9 ar
2658 15 8 26 1
2659 16 9 10 ar
2660 17 9 27 1
2661 18 10 11 ar
2662 19 10 28 1
2663 20 11 29 1
2664 21 12 13 1
2665 22 13 22 1
2666 23 13 14 2
2667 24 14 15 1
2668 25 15 16 1
2669 26 15 21 2
2670 27 16 20 1
2671 28 16 17 2
2672 29 17 18 1
2673 30 17 30 1
2674 31 18 19 2
2675 32 18 31 1
2676 33 19 20 1
2677 34 19 32 1
2678 35 21 22 1
2679########## Name: CHEMBL1079801
2680########## Protonation: none
2681########## SMILES: N#CC1=CC=C(NC(=O)C2CC2)N=C1C1=CC=CO1
2682########## Long Name: NO_LONG_NAME
2683########## FlexRecCode: 1
2684########## Number: 9
2685########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL1079801_0.db2.gz
2686########## Rank: 1
2687########## Setnum: 2
2688########## Matchnum: 5127
2689########## Cloud: 1
2690########## Electrostatic: -1.978376
2691########## Gist: 0.000000
2692########## Van der Waals: -25.903236
2693########## Ligand Polar Desolv: 3.433551
2694########## Ligand Apolar Desolv: -1.610348
2695########## Internal Energy: 0.000000
2696########## Receptor Energy: 0.000000
2697########## Receptor Desolvation: 0.000000
2698########## Receptor Hydrophobic: 0.000000
2699########## Total Energy: -26.058411
2700########## Ligand Charge: 0.000000
2701########## Arbitrary: +999.9990
2702########## Ligand Energy: 0.000000
2703
2704@<TRIPOS>MOLECULE
2705 CHEMBL1079801 none
2706 30 32 0 0 0
2707
2708
2709
2710@<TRIPOS>ATOM
2711 1 N1 31.1717 38.0338 61.6037 N.1 1 LIG1 -0.3969
2712 2 C1 31.5638 37.5567 60.6502 C.1 1 LIG1 0.2552
2713 3 C2 32.0579 36.9552 59.4482 C.ar 1 LIG1 -0.0974
2714 4 C3 32.3345 37.7397 58.3205 C.ar 1 LIG1 0.0067
2715 5 C4 32.8097 37.1152 57.1849 C.ar 1 LIG1 -0.2041
2716 6 C5 33.0004 35.7347 57.1885 C.ar 1 LIG1 0.3980
2717 7 N2 33.4792 35.1079 56.0431 N.am 1 LIG1 -0.6550
2718 8 C6 33.2010 35.6203 54.8280 C.2 1 LIG1 0.5326
2719 9 O1 32.5332 36.6282 54.7334 O.2 1 LIG1 -0.4600
2720 10 C7 33.7197 34.9410 53.5869 C.3 1 LIG1 -0.1989
2721 11 C8 33.3656 33.4659 53.3885 C.3 1 LIG1 -0.1499
2722 12 C9 32.6971 34.5362 52.5233 C.3 1 LIG1 -0.1439
2723 13 N3 32.7341 35.0106 58.2628 N.ar 1 LIG1 -0.4612
2724 14 C10 32.2799 35.5642 59.3814 C.ar 1 LIG1 0.2921
2725 15 C11 31.9965 34.7195 60.5545 C.2 1 LIG1 -0.0098
2726 16 C12 31.6101 33.4135 60.5253 C.2 1 LIG1 -0.1260
2727 17 C13 31.4521 33.0078 61.8632 C.2 1 LIG1 -0.2204
2728 18 C14 31.7460 34.0729 62.6372 C.2 1 LIG1 -0.0113
2729 19 O2 32.0796 35.1025 61.8441 O.3 1 LIG1 -0.1646
2730 20 H1 32.1792 38.8082 58.3394 H 1 LIG1 0.1566
2731 21 H2 33.0318 37.6926 56.2996 H 1 LIG1 0.1540
2732 22 H3 34.0134 34.3017 56.1187 H 1 LIG1 0.4240
2733 23 H4 34.6987 35.2747 53.2426 H 1 LIG1 0.1286
2734 24 H5 34.1117 32.8286 52.9138 H 1 LIG1 0.1083
2735 25 H6 32.7574 32.9867 54.1557 H 1 LIG1 0.1010
2736 26 H7 31.6491 34.7611 52.7214 H 1 LIG1 0.1101
2737 27 H8 33.0034 34.6030 51.4794 H 1 LIG1 0.1071
2738 28 H9 31.4552 32.8068 59.6453 H 1 LIG1 0.1587
2739 29 H10 31.1520 32.0287 62.2059 H 1 LIG1 0.1565
2740 30 H11 31.7207 34.0927 63.7168 H 1 LIG1 0.2098
2741@<TRIPOS>BOND
2742 1 1 2 3
2743 2 2 3 1
2744 3 3 14 ar
2745 4 3 4 ar
2746 5 4 5 ar
2747 6 4 20 1
2748 7 5 6 ar
2749 8 5 21 1
2750 9 6 7 1
2751 10 6 13 ar
2752 11 7 8 am
2753 12 7 22 1
2754 13 8 9 2
2755 14 8 10 1
2756 15 10 12 1
2757 16 10 11 1
2758 17 10 23 1
2759 18 11 12 1
2760 19 11 24 1
2761 20 11 25 1
2762 21 12 26 1
2763 22 12 27 1
2764 23 13 14 ar
2765 24 14 15 1
2766 25 15 19 1
2767 26 15 16 2
2768 27 16 17 1
2769 28 16 28 1
2770 29 17 18 2
2771 30 17 29 1
2772 31 18 19 1
2773 32 18 30 1
2774########## Name: CHEMBL95101
2775########## Protonation: none
2776########## SMILES: CC1=C(C)N(C2=CC=CC=C2)C2=NC(C3=CC=CC=C3)=NC(N)=C12
2777########## Long Name: NO_LONG_NAME
2778########## FlexRecCode: 1
2779########## Number: 35
2780########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL95101_0.db2.gz
2781########## Rank: 1
2782########## Setnum: 1
2783########## Matchnum: 2029
2784########## Cloud: 1
2785########## Electrostatic: -4.987028
2786########## Gist: 0.000000
2787########## Van der Waals: -29.840446
2788########## Ligand Polar Desolv: 3.128938
2789########## Ligand Apolar Desolv: -2.821866
2790########## Internal Energy: 0.000000
2791########## Receptor Energy: 0.000000
2792########## Receptor Desolvation: 0.000000
2793########## Receptor Hydrophobic: 0.000000
2794########## Total Energy: -34.520401
2795########## Ligand Charge: 0.000000
2796########## Arbitrary: +999.9990
2797########## Ligand Energy: 0.000000
2798
2799@<TRIPOS>MOLECULE
2800 CHEMBL95101 none
2801 42 45 0 0 0
2802
2803
2804
2805@<TRIPOS>ATOM
2806 1 C1 34.2109 40.2266 56.6122 C.3 1 LIG1 -0.0816
2807 2 C2 33.8502 38.7634 56.5942 C.2 1 LIG1 -0.1301
2808 3 C3 33.9751 37.9211 55.5550 C.2 1 LIG1 0.0709
2809 4 C4 34.5078 38.2952 54.1958 C.3 1 LIG1 -0.0917
2810 5 N1 33.5452 36.6688 55.9168 N.pl3 1 LIG1 -0.4137
2811 6 C5 33.5369 35.5475 55.0768 C.ar 1 LIG1 0.1214
2812 7 C6 34.2643 34.4156 55.4203 C.ar 1 LIG1 -0.1107
2813 8 C7 34.2537 33.3117 54.5903 C.ar 1 LIG1 -0.1076
2814 9 C8 33.5198 33.3328 53.4184 C.ar 1 LIG1 -0.1094
2815 10 C9 32.7946 34.4585 53.0738 C.ar 1 LIG1 -0.1058
2816 11 C10 32.7969 35.5637 53.9021 C.ar 1 LIG1 -0.0981
2817 12 C11 33.1261 36.6773 57.2218 C.ar 1 LIG1 0.3570
2818 13 N2 32.6311 35.7557 58.0428 N.ar 1 LIG1 -0.5536
2819 14 C12 32.3068 36.0652 59.2882 C.ar 1 LIG1 0.4240
2820 15 C13 31.7584 35.0045 60.1671 C.ar 1 LIG1 -0.0425
2821 16 C14 31.4021 35.3002 61.4820 C.ar 1 LIG1 -0.0698
2822 17 C15 30.8922 34.3090 62.2954 C.ar 1 LIG1 -0.1325
2823 18 C16 30.7344 33.0239 61.8084 C.ar 1 LIG1 -0.1006
2824 19 C17 31.0867 32.7245 60.5046 C.ar 1 LIG1 -0.1327
2825 20 C18 31.5918 33.7091 59.6799 C.ar 1 LIG1 -0.0690
2826 21 N3 32.4545 37.2907 59.7808 N.ar 1 LIG1 -0.5898
2827 22 C19 32.9415 38.2738 59.0323 C.ar 1 LIG1 0.4960
2828 23 N4 33.0938 39.5480 59.5488 N.pl3 1 LIG1 -0.8294
2829 24 C20 33.3034 37.9880 57.7058 C.ar 1 LIG1 -0.2593
2830 25 H1 34.5941 40.5183 55.6344 H 1 LIG1 0.0711
2831 26 H2 33.3246 40.8165 56.8458 H 1 LIG1 0.0725
2832 27 H3 34.9749 40.4032 57.3693 H 1 LIG1 0.0612
2833 28 H4 34.4979 37.4188 53.5479 H 1 LIG1 0.0793
2834 29 H5 33.8817 39.0749 53.7621 H 1 LIG1 0.0714
2835 30 H6 35.5293 38.6625 54.2943 H 1 LIG1 0.0880
2836 31 H7 34.8379 34.3987 56.3351 H 1 LIG1 0.1274
2837 32 H8 34.8195 32.4311 54.8566 H 1 LIG1 0.1323
2838 33 H9 33.5135 32.4685 52.7709 H 1 LIG1 0.1303
2839 34 H10 32.2224 34.4721 52.1578 H 1 LIG1 0.1321
2840 35 H11 32.2301 36.4426 53.6323 H 1 LIG1 0.1255
2841 36 H12 31.5252 36.3031 61.8635 H 1 LIG1 0.1345
2842 37 H13 30.6161 34.5368 63.3143 H 1 LIG1 0.1263
2843 38 H14 30.3350 32.2512 62.4485 H 1 LIG1 0.1242
2844 39 H15 30.9616 31.7193 60.1298 H 1 LIG1 0.1270
2845 40 H16 31.8662 33.4743 58.6622 H 1 LIG1 0.1363
2846 41 H17 32.8437 39.7319 60.4677 H 1 LIG1 0.4085
2847 42 H18 33.4506 40.2576 58.9919 H 1 LIG1 0.4110
2848@<TRIPOS>BOND
2849 1 1 2 1
2850 2 1 25 1
2851 3 1 26 1
2852 4 1 27 1
2853 5 2 24 1
2854 6 2 3 2
2855 7 3 4 1
2856 8 3 5 1
2857 9 4 28 1
2858 10 4 29 1
2859 11 4 30 1
2860 12 5 6 1
2861 13 5 12 1
2862 14 6 11 ar
2863 15 6 7 ar
2864 16 7 8 ar
2865 17 7 31 1
2866 18 8 9 ar
2867 19 8 32 1
2868 20 9 10 ar
2869 21 9 33 1
2870 22 10 11 ar
2871 23 10 34 1
2872 24 11 35 1
2873 25 12 24 ar
2874 26 12 13 ar
2875 27 13 14 ar
2876 28 14 15 1
2877 29 14 21 ar
2878 30 15 20 ar
2879 31 15 16 ar
2880 32 16 17 ar
2881 33 16 36 1
2882 34 17 18 ar
2883 35 17 37 1
2884 36 18 19 ar
2885 37 18 38 1
2886 38 19 20 ar
2887 39 19 39 1
2888 40 20 40 1
2889 41 21 22 ar
2890 42 22 23 1
2891 43 22 24 ar
2892 44 23 41 1
2893 45 23 42 1
2894########## Name: CHEMBL100382
2895########## Protonation: none
2896########## SMILES: O=C(CCC1=CC=CC=C1)NC1=NC2=CC=C(Cl)C=C2C2=NC(C3=CC=CO3)=NN21
2897########## Long Name: NO_LONG_NAME
2898########## FlexRecCode: 1
2899########## Number: 58
2900########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL100382_0.db2.gz
2901########## Rank: 1
2902########## Setnum: 54
2903########## Matchnum: 3938
2904########## Cloud: 1
2905########## Electrostatic: -2.843328
2906########## Gist: 0.000000
2907########## Van der Waals: -25.189024
2908########## Ligand Polar Desolv: 1.627447
2909########## Ligand Apolar Desolv: -1.853130
2910########## Internal Energy: 0.000000
2911########## Receptor Energy: 0.000000
2912########## Receptor Desolvation: 0.000000
2913########## Receptor Hydrophobic: 0.000000
2914########## Total Energy: -28.258036
2915########## Ligand Charge: 0.000000
2916########## Arbitrary: +999.9990
2917########## Ligand Energy: 0.000000
2918
2919@<TRIPOS>MOLECULE
2920 CHEMBL100382 none
2921 46 50 0 0 0
2922
2923
2924
2925@<TRIPOS>ATOM
2926 1 O1 30.0891 38.3903 63.4766 O.2 1 LIG1 -0.4474
2927 2 C1 31.3003 38.3486 63.4348 C.2 1 LIG1 0.5107
2928 3 C2 31.9910 37.6347 62.3015 C.3 1 LIG1 -0.1286
2929 4 C3 31.1192 37.7074 61.0462 C.3 1 LIG1 -0.0658
2930 5 C4 31.8099 36.9934 59.9129 C.ar 1 LIG1 -0.0876
2931 6 C5 32.6700 37.6862 59.0816 C.ar 1 LIG1 -0.1153
2932 7 C6 33.3035 37.0314 58.0420 C.ar 1 LIG1 -0.1180
2933 8 C7 33.0774 35.6835 57.8341 C.ar 1 LIG1 -0.1215
2934 9 C8 32.2179 34.9905 58.6662 C.ar 1 LIG1 -0.1180
2935 10 C9 31.5877 35.6445 59.7083 C.ar 1 LIG1 -0.1153
2936 11 N1 32.0289 38.9455 64.3988 N.am 1 LIG1 -0.6474
2937 12 C10 31.3958 39.6049 65.4345 C.2 1 LIG1 0.6223
2938 13 N2 30.0899 39.6280 65.4549 N.2 1 LIG1 -0.4669
2939 14 C11 29.3977 40.2538 66.4374 C.ar 1 LIG1 0.1638
2940 15 C12 28.0006 40.2701 66.4479 C.ar 1 LIG1 -0.0801
2941 16 C13 27.3322 40.9154 67.4633 C.ar 1 LIG1 -0.0637
2942 17 C14 28.0299 41.5531 68.4816 C.ar 1 LIG1 -0.0466
2943 18 Cl1 27.1589 42.3589 69.7489 Cl 1 LIG1 -0.0494
2944 19 C15 29.4089 41.5506 68.4938 C.ar 1 LIG1 -0.0384
2945 20 C16 30.1043 40.9038 67.4754 C.ar 1 LIG1 -0.0937
2946 21 C17 31.5710 40.8675 67.4360 C.2 1 LIG1 0.3565
2947 22 N3 32.5231 41.3455 68.2065 N.2 1 LIG1 -0.4984
2948 23 C18 33.7187 41.0174 67.7008 C.2 1 LIG1 0.3470
2949 24 C19 35.0254 41.3779 68.2899 C.2 1 LIG1 0.0387
2950 25 C20 35.7354 42.5067 68.0258 C.2 1 LIG1 -0.1337
2951 26 C21 36.9095 42.4385 68.8017 C.2 1 LIG1 -0.2197
2952 27 C22 36.8587 41.2834 69.4939 C.2 1 LIG1 -0.0014
2953 28 O2 35.7168 40.6477 69.1861 O.3 1 LIG1 -0.1525
2954 29 N4 33.5454 40.3207 66.5933 N.2 1 LIG1 -0.2889
2955 30 N5 32.1630 40.2002 66.3967 N.pl3 1 LIG1 -0.3618
2956 31 H1 32.9520 38.1100 62.1045 H 1 LIG1 0.1048
2957 32 H2 32.1506 36.5912 62.5730 H 1 LIG1 0.1047
2958 33 H3 30.1583 37.2321 61.2432 H 1 LIG1 0.0844
2959 34 H4 30.9596 38.7508 60.7747 H 1 LIG1 0.0844
2960 35 H5 32.8467 38.7392 59.2439 H 1 LIG1 0.1224
2961 36 H6 33.9749 37.5727 57.3921 H 1 LIG1 0.1226
2962 37 H7 33.5717 35.1720 57.0216 H 1 LIG1 0.1219
2963 38 H8 32.0410 33.9376 58.5035 H 1 LIG1 0.1226
2964 39 H9 30.9164 35.1031 60.3583 H 1 LIG1 0.1224
2965 40 H10 32.9978 38.9120 64.3654 H 1 LIG1 0.4300
2966 41 H11 27.4472 39.7783 65.6617 H 1 LIG1 0.1581
2967 42 H12 26.2522 40.9266 67.4683 H 1 LIG1 0.1516
2968 43 H13 29.9462 42.0480 69.2878 H 1 LIG1 0.1542
2969 44 H14 35.4540 43.3018 67.3512 H 1 LIG1 0.1609
2970 45 H15 37.7007 43.1729 68.8351 H 1 LIG1 0.1606
2971 46 H16 37.6099 40.9296 70.1843 H 1 LIG1 0.2153
2972@<TRIPOS>BOND
2973 1 1 2 2
2974 2 2 3 1
2975 3 2 11 am
2976 4 3 4 1
2977 5 3 31 1
2978 6 3 32 1
2979 7 4 5 1
2980 8 4 33 1
2981 9 4 34 1
2982 10 5 10 ar
2983 11 5 6 ar
2984 12 6 7 ar
2985 13 6 35 1
2986 14 7 8 ar
2987 15 7 36 1
2988 16 8 9 ar
2989 17 8 37 1
2990 18 9 10 ar
2991 19 9 38 1
2992 20 10 39 1
2993 21 11 12 1
2994 22 11 40 1
2995 23 12 30 1
2996 24 12 13 2
2997 25 13 14 1
2998 26 14 20 ar
2999 27 14 15 ar
3000 28 15 16 ar
3001 29 15 41 1
3002 30 16 17 ar
3003 31 16 42 1
3004 32 17 18 1
3005 33 17 19 ar
3006 34 19 20 ar
3007 35 19 43 1
3008 36 20 21 1
3009 37 21 30 1
3010 38 21 22 2
3011 39 22 23 1
3012 40 23 24 1
3013 41 23 29 2
3014 42 24 28 1
3015 43 24 25 2
3016 44 25 26 1
3017 45 25 44 1
3018 46 26 27 2
3019 47 26 45 1
3020 48 27 28 1
3021 49 27 46 1
3022 50 29 30 1
3023########## Name: CHEMBL461650
3024########## Protonation: none
3025########## SMILES: NC1=NC(C2=CC=CO2)=C2N=NN(CC3=CC=CO3)C2=N1
3026########## Long Name: NO_LONG_NAME
3027########## FlexRecCode: 1
3028########## Number: 25
3029########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL461650_0.db2.gz
3030########## Rank: 1
3031########## Setnum: 83
3032########## Matchnum: 3016
3033########## Cloud: 1
3034########## Electrostatic: -6.391788
3035########## Gist: 0.000000
3036########## Van der Waals: -28.496473
3037########## Ligand Polar Desolv: 3.051327
3038########## Ligand Apolar Desolv: -1.156479
3039########## Internal Energy: 0.000000
3040########## Receptor Energy: 0.000000
3041########## Receptor Desolvation: 0.000000
3042########## Receptor Hydrophobic: 0.000000
3043########## Total Energy: -32.993412
3044########## Ligand Charge: 0.000000
3045########## Arbitrary: +999.9990
3046########## Ligand Energy: 0.000000
3047
3048@<TRIPOS>MOLECULE
3049 CHEMBL461650 none
3050 31 34 0 0 0
3051
3052
3053
3054@<TRIPOS>ATOM
3055 1 N1 33.3716 40.4084 59.2337 N.pl3 1 LIG1 -0.8022
3056 2 C1 33.3762 39.2884 58.4198 C.ar 1 LIG1 0.6227
3057 3 N2 33.8436 39.3983 57.1840 N.ar 1 LIG1 -0.5498
3058 4 C2 33.8696 38.3508 56.3616 C.ar 1 LIG1 0.4102
3059 5 C3 34.3910 38.4823 54.9911 C.2 1 LIG1 -0.0089
3060 6 C4 34.4616 37.4870 54.0627 C.2 1 LIG1 -0.1216
3061 7 C5 35.0208 38.0538 52.9033 C.2 1 LIG1 -0.2249
3062 8 C6 35.2627 39.3532 53.1746 C.2 1 LIG1 0.0019
3063 9 O1 34.8765 39.6094 54.4336 O.3 1 LIG1 -0.1492
3064 10 C7 33.3855 37.1095 56.8351 C.ar 1 LIG1 -0.1550
3065 11 N3 33.2660 35.8857 56.2957 N.2 1 LIG1 -0.1648
3066 12 N4 32.7545 35.0713 57.1517 N.2 1 LIG1 0.0064
3067 13 N5 32.5018 35.7549 58.3508 N.pl3 1 LIG1 -0.3878
3068 14 C8 31.9239 35.1927 59.5739 C.3 1 LIG1 0.2216
3069 15 C9 31.8245 36.2696 60.6235 C.2 1 LIG1 -0.0580
3070 16 C10 30.7705 37.0820 60.8196 C.2 1 LIG1 -0.1663
3071 17 C11 31.1039 37.9323 61.8989 C.2 1 LIG1 -0.2212
3072 18 C12 32.3416 37.5885 62.2978 C.2 1 LIG1 -0.0185
3073 19 O2 32.7709 36.5771 61.5254 O.3 1 LIG1 -0.1665
3074 20 C13 32.9007 37.0483 58.1546 C.ar 1 LIG1 0.3647
3075 21 N6 32.9188 38.1454 58.9049 N.ar 1 LIG1 -0.5803
3076 22 H1 33.0389 40.3460 60.1428 H 1 LIG1 0.4209
3077 23 H2 33.7048 41.2546 58.8963 H 1 LIG1 0.4224
3078 24 H3 34.1488 36.4615 54.1923 H 1 LIG1 0.1598
3079 25 H4 35.2195 37.5449 51.9718 H 1 LIG1 0.1588
3080 26 H5 35.6924 40.0696 52.4903 H 1 LIG1 0.2136
3081 27 H6 30.9294 34.8016 59.3594 H 1 LIG1 0.1345
3082 28 H7 32.5604 34.3869 59.9394 H 1 LIG1 0.1237
3083 29 H8 29.8470 37.0848 60.2596 H 1 LIG1 0.1531
3084 30 H9 30.4839 38.7089 62.3216 H 1 LIG1 0.1527
3085 31 H10 32.8949 38.0458 63.1049 H 1 LIG1 0.2079
3086@<TRIPOS>BOND
3087 1 1 2 1
3088 2 1 22 1
3089 3 1 23 1
3090 4 2 21 ar
3091 5 2 3 ar
3092 6 3 4 ar
3093 7 4 5 1
3094 8 4 10 ar
3095 9 5 9 1
3096 10 5 6 2
3097 11 6 7 1
3098 12 6 24 1
3099 13 7 8 2
3100 14 7 25 1
3101 15 8 9 1
3102 16 8 26 1
3103 17 10 20 ar
3104 18 10 11 1
3105 19 11 12 2
3106 20 12 13 1
3107 21 13 14 1
3108 22 13 20 1
3109 23 14 15 1
3110 24 14 27 1
3111 25 14 28 1
3112 26 15 19 1
3113 27 15 16 2
3114 28 16 17 1
3115 29 16 29 1
3116 30 17 18 2
3117 31 17 30 1
3118 32 18 19 1
3119 33 18 31 1
3120 34 20 21 ar
3121########## Name: CHEMBL118164
3122########## Protonation: none
3123########## SMILES: NC1=CC=C(N2N=C3C(N)=NC4=CC=CC=C4N3C2=O)C=C1
3124########## Long Name: NO_LONG_NAME
3125########## FlexRecCode: 1
3126########## Number: 20
3127########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL118164_0.db2.gz
3128########## Rank: 1
3129########## Setnum: 1
3130########## Matchnum: 7572
3131########## Cloud: 1
3132########## Electrostatic: -7.308720
3133########## Gist: 0.000000
3134########## Van der Waals: -28.668148
3135########## Ligand Polar Desolv: 2.732228
3136########## Ligand Apolar Desolv: -0.974202
3137########## Internal Energy: 0.000000
3138########## Receptor Energy: 0.000000
3139########## Receptor Desolvation: 0.000000
3140########## Receptor Hydrophobic: 0.000000
3141########## Total Energy: -34.218842
3142########## Ligand Charge: 0.000000
3143########## Arbitrary: +999.9990
3144########## Ligand Energy: 0.000000
3145
3146@<TRIPOS>MOLECULE
3147 CHEMBL118164 none
3148 34 37 0 0 0
3149
3150
3151
3152@<TRIPOS>ATOM
3153 1 N1 30.1489 34.5723 65.2077 N.pl3 1 LIG1 -0.8747
3154 2 C1 30.6451 35.1151 64.0184 C.ar 1 LIG1 0.2133
3155 3 C2 30.8082 34.3065 62.9007 C.ar 1 LIG1 -0.1778
3156 4 C3 31.2976 34.8424 61.7267 C.ar 1 LIG1 -0.0675
3157 5 C4 31.6270 36.1902 61.6628 C.ar 1 LIG1 0.1055
3158 6 N2 32.1236 36.7344 60.4706 N.am 1 LIG1 -0.3653
3159 7 N3 32.5012 38.0688 60.2635 N.2 1 LIG1 -0.2317
3160 8 C5 32.9106 38.1851 59.0283 C.2 1 LIG1 0.2439
3161 9 C6 33.4200 39.3229 58.2483 C.2 1 LIG1 0.4920
3162 10 N4 33.5315 40.5678 58.8349 N.pl3 1 LIG1 -0.8058
3163 11 N5 33.7688 39.1549 56.9952 N.2 1 LIG1 -0.5206
3164 12 C7 33.6725 37.9426 56.3856 C.ar 1 LIG1 0.1163
3165 13 C8 34.0553 37.8059 55.0466 C.ar 1 LIG1 -0.0767
3166 14 C9 33.9597 36.5797 54.4256 C.ar 1 LIG1 -0.1072
3167 15 C10 33.4858 35.4776 55.1183 C.ar 1 LIG1 -0.1002
3168 16 C11 33.1034 35.5961 56.4404 C.ar 1 LIG1 -0.1115
3169 17 C12 33.1937 36.8224 57.0817 C.ar 1 LIG1 0.0946
3170 18 N6 32.8089 36.9459 58.4156 N.am 1 LIG1 -0.4718
3171 19 C13 32.3305 36.0680 59.3158 C.2 1 LIG1 0.6547
3172 20 O1 32.1207 34.8837 59.1227 O.2 1 LIG1 -0.5186
3173 21 C14 31.4641 36.9987 62.7803 C.ar 1 LIG1 -0.0824
3174 22 C15 30.9697 36.4642 63.9528 C.ar 1 LIG1 -0.1735
3175 23 H1 30.0294 35.1383 65.9863 H 1 LIG1 0.4005
3176 24 H2 29.9204 33.6307 65.2528 H 1 LIG1 0.4002
3177 25 H3 30.5524 33.2583 62.9505 H 1 LIG1 0.1317
3178 26 H4 31.4248 34.2137 60.8578 H 1 LIG1 0.1373
3179 27 H5 33.2738 40.6919 59.7619 H 1 LIG1 0.4206
3180 28 H6 33.8675 41.3182 58.3203 H 1 LIG1 0.4221
3181 29 H7 34.4251 38.6609 54.5003 H 1 LIG1 0.1451
3182 30 H8 34.2560 36.4770 53.3921 H 1 LIG1 0.1379
3183 31 H9 33.4144 34.5211 54.6221 H 1 LIG1 0.1372
3184 32 H10 32.7343 34.7334 56.9749 H 1 LIG1 0.1466
3185 33 H11 31.7203 38.0468 62.7304 H 1 LIG1 0.1538
3186 34 H12 30.8430 37.0930 64.8218 H 1 LIG1 0.1320
3187@<TRIPOS>BOND
3188 1 1 2 1
3189 2 1 23 1
3190 3 1 24 1
3191 4 2 22 ar
3192 5 2 3 ar
3193 6 3 4 ar
3194 7 3 25 1
3195 8 4 5 ar
3196 9 4 26 1
3197 10 5 6 1
3198 11 5 21 ar
3199 12 6 19 am
3200 13 6 7 1
3201 14 7 8 2
3202 15 8 18 1
3203 16 8 9 1
3204 17 9 10 1
3205 18 9 11 2
3206 19 10 27 1
3207 20 10 28 1
3208 21 11 12 1
3209 22 12 17 ar
3210 23 12 13 ar
3211 24 13 14 ar
3212 25 13 29 1
3213 26 14 15 ar
3214 27 14 30 1
3215 28 15 16 ar
3216 29 15 31 1
3217 30 16 17 ar
3218 31 16 32 1
3219 32 17 18 1
3220 33 18 19 am
3221 34 19 20 2
3222 35 21 22 ar
3223 36 21 33 1
3224 37 22 34 1
3225########## Name: CHEMBL398272
3226########## Protonation: none
3227########## SMILES: CN1CCN(CC(=O)NC2=CC(C3=NC=CS3)=NC(C3=CC=CO3)=N2)CC1
3228########## Long Name: NO_LONG_NAME
3229########## FlexRecCode: 1
3230########## Number: 32
3231########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL398272_0.db2.gz
3232########## Rank: 1
3233########## Setnum: 137
3234########## Matchnum: 1350
3235########## Cloud: 1
3236########## Electrostatic: -1.524277
3237########## Gist: 0.000000
3238########## Van der Waals: -28.064760
3239########## Ligand Polar Desolv: 4.266134
3240########## Ligand Apolar Desolv: -0.904384
3241########## Internal Energy: 0.000000
3242########## Receptor Energy: 0.000000
3243########## Receptor Desolvation: 0.000000
3244########## Receptor Hydrophobic: 0.000000
3245########## Total Energy: -26.227287
3246########## Ligand Charge: 0.000000
3247########## Arbitrary: +999.9990
3248########## Ligand Energy: 0.000000
3249
3250@<TRIPOS>MOLECULE
3251 CHEMBL398272 none
3252 47 50 0 0 0
3253
3254
3255
3256@<TRIPOS>ATOM
3257 1 C1 30.6340 35.0089 64.0553 C.3 1 LIG1 0.0246
3258 2 N1 31.1310 36.0725 63.1722 N.3 1 LIG1 -0.5477
3259 3 C2 30.0216 36.8739 62.6369 C.3 1 LIG1 0.0563
3260 4 C3 30.5842 38.0165 61.7882 C.3 1 LIG1 0.0583
3261 5 N2 31.4004 37.4594 60.7005 N.3 1 LIG1 -0.5239
3262 6 C4 31.8974 38.5229 59.8174 C.3 1 LIG1 0.0396
3263 7 C5 32.2908 37.9300 58.4889 C.2 1 LIG1 0.5039
3264 8 O1 31.7194 36.9451 58.0716 O.2 1 LIG1 -0.4410
3265 9 N3 33.2775 38.4942 57.7648 N.am 1 LIG1 -0.6554
3266 10 C6 33.6406 37.9470 56.5386 C.ar 1 LIG1 0.4229
3267 11 C7 33.4992 36.5804 56.3064 C.ar 1 LIG1 -0.2199
3268 12 C8 33.8763 36.0751 55.0601 C.ar 1 LIG1 0.2697
3269 13 C9 33.7449 34.6324 54.7650 C.2 1 LIG1 0.0831
3270 14 N4 33.8277 33.6715 55.6401 N.2 1 LIG1 -0.4437
3271 15 C10 33.6847 32.4463 55.1971 C.2 1 LIG1 0.0351
3272 16 C11 33.4677 32.3231 53.8810 C.2 1 LIG1 -0.2460
3273 17 S1 33.4437 33.9377 53.1743 S.3 1 LIG1 0.1797
3274 18 N5 34.3559 36.9122 54.1404 N.ar 1 LIG1 -0.5191
3275 19 C12 34.4756 38.2082 54.3996 C.ar 1 LIG1 0.4395
3276 20 C13 35.0104 39.1033 53.3554 C.2 1 LIG1 0.0134
3277 21 C14 35.4031 38.7294 52.1073 C.2 1 LIG1 -0.1185
3278 22 C15 35.8413 39.8965 51.4538 C.2 1 LIG1 -0.2249
3279 23 C16 35.6965 40.9157 52.3252 C.2 1 LIG1 -0.0082
3280 24 O2 35.1893 40.4340 53.4698 O.3 1 LIG1 -0.1535
3281 25 N6 34.1214 38.7216 55.5726 N.ar 1 LIG1 -0.4919
3282 26 C17 32.5098 36.6581 61.2358 C.3 1 LIG1 0.0515
3283 27 C18 31.9472 35.5154 62.0845 C.3 1 LIG1 0.0590
3284 28 H1 30.0333 35.4488 64.8512 H 1 LIG1 0.0693
3285 29 H2 30.0221 34.3147 63.4793 H 1 LIG1 0.0688
3286 30 H3 31.4782 34.4741 64.4905 H 1 LIG1 0.0274
3287 31 H4 29.3821 36.2429 62.0194 H 1 LIG1 0.0446
3288 32 H5 29.4395 37.2857 63.4613 H 1 LIG1 0.0820
3289 33 H6 29.7622 38.5951 61.3664 H 1 LIG1 0.0829
3290 34 H7 31.2017 38.6627 62.4119 H 1 LIG1 0.0465
3291 35 H8 31.1138 39.2654 59.6661 H 1 LIG1 0.1111
3292 36 H9 32.7652 38.9987 60.2743 H 1 LIG1 0.0720
3293 37 H10 33.7345 39.2821 58.0988 H 1 LIG1 0.4243
3294 38 H11 33.1075 35.9273 57.0722 H 1 LIG1 0.1638
3295 39 H12 33.7390 31.5893 55.8522 H 1 LIG1 0.1821
3296 40 H13 33.3278 31.3954 53.3461 H 1 LIG1 0.1855
3297 41 H14 35.3831 37.7305 51.6976 H 1 LIG1 0.1657
3298 42 H15 36.2219 39.9632 50.4453 H 1 LIG1 0.1567
3299 43 H16 35.9437 41.9492 52.1317 H 1 LIG1 0.2115
3300 44 H17 33.0919 36.2462 60.4114 H 1 LIG1 0.0974
3301 45 H18 33.1492 37.2889 61.8532 H 1 LIG1 0.0394
3302 46 H19 32.7691 34.9369 62.5062 H 1 LIG1 0.0800
3303 47 H20 31.3296 34.8692 61.4607 H 1 LIG1 0.0460
3304@<TRIPOS>BOND
3305 1 1 2 1
3306 2 1 28 1
3307 3 1 29 1
3308 4 1 30 1
3309 5 2 27 1
3310 6 2 3 1
3311 7 3 4 1
3312 8 3 31 1
3313 9 3 32 1
3314 10 4 5 1
3315 11 4 33 1
3316 12 4 34 1
3317 13 5 6 1
3318 14 5 26 1
3319 15 6 7 1
3320 16 6 35 1
3321 17 6 36 1
3322 18 7 8 2
3323 19 7 9 am
3324 20 9 10 1
3325 21 9 37 1
3326 22 10 25 ar
3327 23 10 11 ar
3328 24 11 12 ar
3329 25 11 38 1
3330 26 12 13 1
3331 27 12 18 ar
3332 28 13 17 1
3333 29 13 14 2
3334 30 14 15 1
3335 31 15 16 2
3336 32 15 39 1
3337 33 16 17 1
3338 34 16 40 1
3339 35 18 19 ar
3340 36 19 20 1
3341 37 19 25 ar
3342 38 20 24 1
3343 39 20 21 2
3344 40 21 22 1
3345 41 21 41 1
3346 42 22 23 2
3347 43 22 42 1
3348 44 23 24 1
3349 45 23 43 1
3350 46 26 27 1
3351 47 26 44 1
3352 48 26 45 1
3353 49 27 46 1
3354 50 27 47 1
3355########## Name: CHEMBL196258
3356########## Protonation: none
3357########## SMILES: CCCCCC1=NC(N)=C2N=C(N3N=CC=N3)N(C)C2=N1
3358########## Long Name: NO_LONG_NAME
3359########## FlexRecCode: 1
3360########## Number: 47
3361########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL196258_0.db2.gz
3362########## Rank: 1
3363########## Setnum: 8
3364########## Matchnum: 42
3365########## Cloud: 1
3366########## Electrostatic: -7.573733
3367########## Gist: 0.000000
3368########## Van der Waals: -26.278189
3369########## Ligand Polar Desolv: 4.319987
3370########## Ligand Apolar Desolv: -1.447720
3371########## Internal Energy: 0.000000
3372########## Receptor Energy: 0.000000
3373########## Receptor Desolvation: 0.000000
3374########## Receptor Hydrophobic: 0.000000
3375########## Total Energy: -30.979654
3376########## Ligand Charge: 0.000000
3377########## Arbitrary: +999.9990
3378########## Ligand Energy: 0.000000
3379
3380@<TRIPOS>MOLECULE
3381 CHEMBL196258 none
3382 39 41 0 0 0
3383
3384
3385
3386@<TRIPOS>ATOM
3387 1 C1 30.4360 34.3616 64.0179 C.3 1 LIG1 -0.1539
3388 2 C2 30.9519 35.5409 63.1907 C.3 1 LIG1 -0.1258
3389 3 C3 31.3354 35.0536 61.7919 C.3 1 LIG1 -0.1182
3390 4 C4 31.8512 36.2328 60.9647 C.3 1 LIG1 -0.1106
3391 5 C5 32.2347 35.7455 59.5660 C.3 1 LIG1 -0.0471
3392 6 C6 32.7428 36.9069 58.7512 C.ar 1 LIG1 0.3947
3393 7 N1 32.7924 38.1021 59.3103 N.ar 1 LIG1 -0.5812
3394 8 C7 33.2326 39.1595 58.6361 C.ar 1 LIG1 0.5163
3395 9 N2 33.2812 40.4086 59.2312 N.pl3 1 LIG1 -0.8137
3396 10 C8 33.6477 38.9804 57.3058 C.ar 1 LIG1 -0.0997
3397 11 N3 34.1368 39.7991 56.3440 N.2 1 LIG1 -0.4397
3398 12 C9 34.3657 39.1069 55.2589 C.2 1 LIG1 0.5290
3399 13 N4 34.8719 39.6261 54.0698 N.pl3 1 LIG1 -0.2369
3400 14 N5 35.2286 40.9606 53.8225 N.2 1 LIG1 -0.2372
3401 15 C10 35.6593 41.0314 52.5867 C.2 1 LIG1 0.0334
3402 16 C11 35.5953 39.7683 52.0080 C.2 1 LIG1 0.0146
3403 17 N6 35.1300 38.9153 52.8876 N.2 1 LIG1 -0.1863
3404 18 N7 34.0338 37.7970 55.4664 N.pl3 1 LIG1 -0.4636
3405 19 C12 34.1466 36.7089 54.4919 C.3 1 LIG1 0.0762
3406 20 C13 33.5755 37.6887 56.7566 C.ar 1 LIG1 0.3207
3407 21 N8 33.1258 36.6909 57.5100 N.ar 1 LIG1 -0.5505
3408 22 H1 30.1628 34.7089 65.0144 H 1 LIG1 0.0538
3409 23 H2 29.5614 33.9311 63.5306 H 1 LIG1 0.0529
3410 24 H3 31.2166 33.6051 64.0981 H 1 LIG1 0.0541
3411 25 H4 30.1714 36.2974 63.1105 H 1 LIG1 0.0610
3412 26 H5 31.8267 35.9715 63.6779 H 1 LIG1 0.0604
3413 27 H6 32.1158 34.2969 61.8720 H 1 LIG1 0.0647
3414 28 H7 30.4606 34.6230 61.3046 H 1 LIG1 0.0653
3415 29 H8 31.0707 36.9893 60.8845 H 1 LIG1 0.0670
3416 30 H9 32.7260 36.6634 61.4520 H 1 LIG1 0.0655
3417 31 H10 33.0152 34.9889 59.6462 H 1 LIG1 0.0929
3418 32 H11 31.3600 35.3149 59.0787 H 1 LIG1 0.0951
3419 33 H12 32.9922 40.5196 60.1505 H 1 LIG1 0.4124
3420 34 H13 33.6044 41.1729 58.7289 H 1 LIG1 0.4205
3421 35 H14 36.0077 41.9280 52.0957 H 1 LIG1 0.2174
3422 36 H15 35.8862 39.5279 50.9961 H 1 LIG1 0.2178
3423 37 H16 33.8069 35.7779 54.9457 H 1 LIG1 0.0802
3424 38 H17 33.5303 36.9351 53.6218 H 1 LIG1 0.0959
3425 39 H18 35.1867 36.6042 54.1830 H 1 LIG1 0.1027
3426@<TRIPOS>BOND
3427 1 1 2 1
3428 2 1 22 1
3429 3 1 23 1
3430 4 1 24 1
3431 5 2 3 1
3432 6 2 25 1
3433 7 2 26 1
3434 8 3 4 1
3435 9 3 27 1
3436 10 3 28 1
3437 11 4 5 1
3438 12 4 29 1
3439 13 4 30 1
3440 14 5 6 1
3441 15 5 31 1
3442 16 5 32 1
3443 17 6 21 ar
3444 18 6 7 ar
3445 19 7 8 ar
3446 20 8 9 1
3447 21 8 10 ar
3448 22 9 33 1
3449 23 9 34 1
3450 24 10 20 ar
3451 25 10 11 1
3452 26 11 12 2
3453 27 12 13 1
3454 28 12 18 1
3455 29 13 17 1
3456 30 13 14 1
3457 31 14 15 2
3458 32 15 16 1
3459 33 15 35 1
3460 34 16 17 2
3461 35 16 36 1
3462 36 18 19 1
3463 37 18 20 1
3464 38 19 37 1
3465 39 19 38 1
3466 40 19 39 1
3467 41 20 21 ar
3468########## Name: CHEMBL426821
3469########## Protonation: none
3470########## SMILES: CCCCNC(=O)C1=CN2N=C(C3=CC=CO3)N=C2C(N)=N1
3471########## Long Name: NO_LONG_NAME
3472########## FlexRecCode: 1
3473########## Number: 15
3474########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL426821_0.db2.gz
3475########## Rank: 1
3476########## Setnum: 46
3477########## Matchnum: 528
3478########## Cloud: 1
3479########## Electrostatic: -6.378388
3480########## Gist: 0.000000
3481########## Van der Waals: -30.398838
3482########## Ligand Polar Desolv: 3.005551
3483########## Ligand Apolar Desolv: -0.623533
3484########## Internal Energy: 0.000000
3485########## Receptor Energy: 0.000000
3486########## Receptor Desolvation: 0.000000
3487########## Receptor Hydrophobic: 0.000000
3488########## Total Energy: -34.395206
3489########## Ligand Charge: 0.000000
3490########## Arbitrary: +999.9990
3491########## Ligand Energy: 0.000000
3492
3493@<TRIPOS>MOLECULE
3494 CHEMBL426821 none
3495 38 40 0 0 0
3496
3497
3498
3499@<TRIPOS>ATOM
3500 1 C1 32.6445 36.4237 64.7088 C.3 1 LIG1 -0.1536
3501 2 C2 31.6668 37.5509 64.3700 C.3 1 LIG1 -0.1222
3502 3 C3 30.3303 36.9513 63.9283 C.3 1 LIG1 -0.1326
3503 4 C4 30.5476 36.0761 62.6923 C.3 1 LIG1 0.1156
3504 5 N1 31.0995 36.8915 61.6074 N.am 1 LIG1 -0.7067
3505 6 C5 31.9114 36.3311 60.6893 C.2 1 LIG1 0.5874
3506 7 O1 32.1861 35.1489 60.7613 O.2 1 LIG1 -0.5270
3507 8 C6 32.4677 37.1531 59.5957 C.2 1 LIG1 0.0666
3508 9 C7 32.7334 36.5681 58.3942 C.2 1 LIG1 0.0729
3509 10 N2 33.2455 37.3008 57.3709 N.pl3 1 LIG1 -0.2544
3510 11 N3 33.6183 37.0094 56.0538 N.2 1 LIG1 -0.2755
3511 12 C8 34.0584 38.1376 55.5201 C.2 1 LIG1 0.3298
3512 13 C9 34.5567 38.2925 54.1374 C.2 1 LIG1 0.0414
3513 14 C10 34.6347 37.3085 53.2026 C.2 1 LIG1 -0.1363
3514 15 C11 35.1629 37.8974 52.0367 C.2 1 LIG1 -0.2181
3515 16 C12 35.3791 39.1982 52.3145 C.2 1 LIG1 -0.0054
3516 17 O2 35.0070 39.4345 53.5827 O.3 1 LIG1 -0.1540
3517 18 N4 33.9812 39.1140 56.4277 N.2 1 LIG1 -0.4917
3518 19 C13 33.4927 38.6347 57.5563 C.2 1 LIG1 0.2198
3519 20 C14 33.1937 39.2265 58.8606 C.2 1 LIG1 0.4830
3520 21 N5 33.4280 40.5725 59.0928 N.pl3 1 LIG1 -0.8036
3521 22 N6 32.6942 38.4616 59.8090 N.2 1 LIG1 -0.5100
3522 23 H1 33.5966 36.8509 65.0234 H 1 LIG1 0.0548
3523 24 H2 32.2339 35.8170 65.5158 H 1 LIG1 0.0548
3524 25 H3 32.7993 35.8002 63.8282 H 1 LIG1 0.0567
3525 26 H4 31.5121 38.1744 65.2506 H 1 LIG1 0.0660
3526 27 H5 32.0774 38.1576 63.5629 H 1 LIG1 0.0660
3527 28 H6 29.9198 36.3447 64.7355 H 1 LIG1 0.0710
3528 29 H7 29.6339 37.7543 63.6870 H 1 LIG1 0.0710
3529 30 H8 31.2441 35.2730 62.9336 H 1 LIG1 0.0728
3530 31 H9 29.5955 35.6490 62.3776 H 1 LIG1 0.0728
3531 32 H10 30.8803 37.8346 61.5499 H 1 LIG1 0.4127
3532 33 H11 32.5360 35.5156 58.2544 H 1 LIG1 0.1942
3533 34 H12 34.3477 36.2750 53.3294 H 1 LIG1 0.1610
3534 35 H13 35.3581 37.4002 51.0980 H 1 LIG1 0.1602
3535 36 H14 35.7813 39.9299 51.6296 H 1 LIG1 0.2149
3536 37 H15 33.7930 41.1300 58.3879 H 1 LIG1 0.4247
3537 38 H16 33.2271 40.9573 59.9603 H 1 LIG1 0.4206
3538@<TRIPOS>BOND
3539 1 1 2 1
3540 2 1 23 1
3541 3 1 24 1
3542 4 1 25 1
3543 5 2 3 1
3544 6 2 26 1
3545 7 2 27 1
3546 8 3 4 1
3547 9 3 28 1
3548 10 3 29 1
3549 11 4 5 1
3550 12 4 30 1
3551 13 4 31 1
3552 14 5 6 am
3553 15 5 32 1
3554 16 6 7 2
3555 17 6 8 1
3556 18 8 22 1
3557 19 8 9 2
3558 20 9 10 1
3559 21 9 33 1
3560 22 10 19 1
3561 23 10 11 1
3562 24 11 12 2
3563 25 12 13 1
3564 26 12 18 1
3565 27 13 17 1
3566 28 13 14 2
3567 29 14 15 1
3568 30 14 34 1
3569 31 15 16 2
3570 32 15 35 1
3571 33 16 17 1
3572 34 16 36 1
3573 35 18 19 2
3574 36 19 20 1
3575 37 20 21 1
3576 38 20 22 2
3577 39 21 37 1
3578 40 21 38 1
3579########## Name: CHEMBL405234
3580########## Protonation: none
3581########## SMILES: O=C(C1=CC=CS1)C1=C2SC=CC2=NC(NCCO)=N1
3582########## Long Name: NO_LONG_NAME
3583########## FlexRecCode: 1
3584########## Number: 37
3585########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL405234_0.db2.gz
3586########## Rank: 1
3587########## Setnum: 357
3588########## Matchnum: 4364
3589########## Cloud: 1
3590########## Electrostatic: -4.575241
3591########## Gist: 0.000000
3592########## Van der Waals: -29.836962
3593########## Ligand Polar Desolv: 2.556524
3594########## Ligand Apolar Desolv: -1.299339
3595########## Internal Energy: 0.000000
3596########## Receptor Energy: 0.000000
3597########## Receptor Desolvation: 0.000000
3598########## Receptor Hydrophobic: 0.000000
3599########## Total Energy: -33.155014
3600########## Ligand Charge: 0.000000
3601########## Arbitrary: +999.9990
3602########## Ligand Energy: 0.000000
3603
3604@<TRIPOS>MOLECULE
3605 CHEMBL405234 none
3606 31 33 0 0 0
3607
3608
3609
3610@<TRIPOS>ATOM
3611 1 O1 33.4794 36.4040 54.3678 O.2 1 LIG1 -0.4170
3612 2 C1 33.5725 35.4596 55.1300 C.2 1 LIG1 0.4790
3613 3 C2 34.1212 34.1895 54.6568 C.2 1 LIG1 -0.3098
3614 4 C3 33.6073 33.4316 53.6368 C.2 1 LIG1 -0.0452
3615 5 C4 34.3225 32.2842 53.4007 C.2 1 LIG1 -0.1622
3616 6 C5 35.3860 32.1027 54.1957 C.2 1 LIG1 -0.2527
3617 7 S1 35.5507 33.3927 55.3000 S.3 1 LIG1 0.3096
3618 8 C6 33.1354 35.5988 56.5390 C.ar 1 LIG1 0.2070
3619 9 C7 33.2049 36.8428 57.1887 C.ar 1 LIG1 -0.2806
3620 10 S2 33.7505 38.4177 56.6346 S.3 1 LIG1 0.1872
3621 11 C8 33.4038 39.1572 58.1864 C.2 1 LIG1 -0.1632
3622 12 C9 32.9165 38.2759 59.0432 C.2 1 LIG1 -0.1304
3623 13 C10 32.7808 36.9311 58.5238 C.ar 1 LIG1 0.2235
3624 14 N1 32.3257 35.8124 59.1190 N.ar 1 LIG1 -0.5267
3625 15 C11 32.2789 34.6668 58.4687 C.ar 1 LIG1 0.5736
3626 16 N2 31.8011 33.5441 59.1276 N.pl3 1 LIG1 -0.6890
3627 17 C12 31.3598 33.6448 60.5209 C.3 1 LIG1 0.1374
3628 18 C13 32.5431 33.3723 61.4517 C.3 1 LIG1 0.0616
3629 19 O2 32.1127 33.4705 62.8107 O.3 1 LIG1 -0.5712
3630 20 N3 32.6658 34.5497 57.2077 N.ar 1 LIG1 -0.5224
3631 21 H1 32.7276 33.7095 53.0752 H 1 LIG1 0.1519
3632 22 H2 34.0480 31.5788 52.6303 H 1 LIG1 0.1424
3633 23 H3 36.0522 31.2543 54.1423 H 1 LIG1 0.1674
3634 24 H4 33.5675 40.2003 58.4134 H 1 LIG1 0.1828
3635 25 H5 32.6402 38.5392 60.0535 H 1 LIG1 0.1598
3636 26 H6 31.7591 32.6920 58.6659 H 1 LIG1 0.4188
3637 27 H7 30.9734 34.6467 60.7082 H 1 LIG1 0.0772
3638 28 H8 30.5748 32.9120 60.7072 H 1 LIG1 0.0840
3639 29 H9 32.9296 32.3704 61.2643 H 1 LIG1 0.0680
3640 30 H10 33.3282 34.1052 61.2652 H 1 LIG1 0.0550
3641 31 H11 31.4136 32.8462 63.0480 H 1 LIG1 0.3844
3642@<TRIPOS>BOND
3643 1 1 2 2
3644 2 2 3 1
3645 3 2 8 1
3646 4 3 7 1
3647 5 3 4 2
3648 6 4 5 1
3649 7 4 21 1
3650 8 5 6 2
3651 9 5 22 1
3652 10 6 7 1
3653 11 6 23 1
3654 12 8 20 ar
3655 13 8 9 ar
3656 14 9 13 ar
3657 15 9 10 1
3658 16 10 11 1
3659 17 11 12 2
3660 18 11 24 1
3661 19 12 13 1
3662 20 12 25 1
3663 21 13 14 ar
3664 22 14 15 ar
3665 23 15 16 1
3666 24 15 20 ar
3667 25 16 17 1
3668 26 16 26 1
3669 27 17 18 1
3670 28 17 27 1
3671 29 17 28 1
3672 30 18 19 1
3673 31 18 29 1
3674 32 18 30 1
3675 33 19 31 1
3676########## Name: CHEMBL267200
3677########## Protonation: none
3678########## SMILES: NC1=NC(C2=NNC=C2)=C2C=NN(CC3=CC=CC=C3F)C2=N1
3679########## Long Name: NO_LONG_NAME
3680########## FlexRecCode: 1
3681########## Number: 68
3682########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL267200_0.db2.gz
3683########## Rank: 1
3684########## Setnum: 9
3685########## Matchnum: 3371
3686########## Cloud: 1
3687########## Electrostatic: -3.658738
3688########## Gist: 0.000000
3689########## Van der Waals: -29.207153
3690########## Ligand Polar Desolv: 2.590870
3691########## Ligand Apolar Desolv: -0.967701
3692########## Internal Energy: 0.000000
3693########## Receptor Energy: 0.000000
3694########## Receptor Desolvation: 0.000000
3695########## Receptor Hydrophobic: 0.000000
3696########## Total Energy: -31.242722
3697########## Ligand Charge: 0.000000
3698########## Arbitrary: +999.9990
3699########## Ligand Energy: 0.000000
3700
3701@<TRIPOS>MOLECULE
3702 CHEMBL267200 none
3703 35 38 0 0 0
3704
3705
3706
3707@<TRIPOS>ATOM
3708 1 N1 32.3898 32.8459 61.2114 N.pl3 1 LIG1 -0.8120
3709 2 C1 32.2224 34.2113 61.0570 C.ar 1 LIG1 0.6147
3710 3 N2 32.4718 34.7549 59.8725 N.ar 1 LIG1 -0.5685
3711 4 C2 32.3262 36.0609 59.6718 C.ar 1 LIG1 0.3819
3712 5 C3 32.6061 36.6597 58.3469 C.2 1 LIG1 0.1046
3713 6 N3 32.5024 37.9358 58.0350 N.2 1 LIG1 -0.2569
3714 7 N4 32.8567 38.0841 56.6879 N.pl3 1 LIG1 -0.4627
3715 8 C4 33.1753 36.8655 56.1996 C.2 1 LIG1 0.0565
3716 9 C5 33.0366 35.9664 57.1972 C.2 1 LIG1 -0.2242
3717 10 C6 31.8985 36.8623 60.7497 C.ar 1 LIG1 -0.3083
3718 11 C7 31.6377 38.2389 60.9193 C.2 1 LIG1 0.1251
3719 12 N5 31.2602 38.4396 62.1497 N.2 1 LIG1 -0.2510
3720 13 N6 31.2522 37.2245 62.8461 N.pl3 1 LIG1 -0.3823
3721 14 C8 30.8833 37.0432 64.2522 C.3 1 LIG1 0.1873
3722 15 C9 31.5373 38.1153 65.0854 C.ar 1 LIG1 -0.1584
3723 16 C10 32.7929 37.9039 65.6218 C.ar 1 LIG1 -0.0628
3724 17 C11 33.3933 38.8874 66.3863 C.ar 1 LIG1 -0.1366
3725 18 C12 32.7378 40.0826 66.6152 C.ar 1 LIG1 -0.0790
3726 19 C13 31.4814 40.2961 66.0799 C.ar 1 LIG1 -0.1629
3727 20 C14 30.8823 39.3148 65.3088 C.ar 1 LIG1 0.1237
3728 21 F1 29.6543 39.5223 64.7852 F 1 LIG1 -0.1203
3729 22 C15 31.6460 36.2389 61.9895 C.ar 1 LIG1 0.3933
3730 23 N7 31.8148 34.9236 62.0940 N.ar 1 LIG1 -0.5803
3731 24 H1 32.2069 32.4287 62.0679 H 1 LIG1 0.4173
3732 25 H2 32.6860 32.3058 60.4622 H 1 LIG1 0.4178
3733 26 H3 32.8706 38.9174 56.1915 H 1 LIG1 0.4452
3734 27 H4 33.4894 36.6489 55.1892 H 1 LIG1 0.1847
3735 28 H5 33.2172 34.9040 57.1256 H 1 LIG1 0.1579
3736 29 H6 31.7350 38.9982 60.1575 H 1 LIG1 0.1991
3737 30 H7 29.8006 37.1125 64.3558 H 1 LIG1 0.1074
3738 31 H8 31.2188 36.0634 64.5924 H 1 LIG1 0.1105
3739 32 H9 33.3057 36.9702 65.4442 H 1 LIG1 0.1360
3740 33 H10 34.3747 38.7213 66.8052 H 1 LIG1 0.1326
3741 34 H11 33.2075 40.8499 67.2127 H 1 LIG1 0.1343
3742 35 H12 30.9692 41.2298 66.2594 H 1 LIG1 0.1364
3743@<TRIPOS>BOND
3744 1 1 2 1
3745 2 1 24 1
3746 3 1 25 1
3747 4 2 23 ar
3748 5 2 3 ar
3749 6 3 4 ar
3750 7 4 5 1
3751 8 4 10 ar
3752 9 5 9 1
3753 10 5 6 2
3754 11 6 7 1
3755 12 7 8 1
3756 13 7 26 1
3757 14 8 9 2
3758 15 8 27 1
3759 16 9 28 1
3760 17 10 22 ar
3761 18 10 11 1
3762 19 11 12 2
3763 20 11 29 1
3764 21 12 13 1
3765 22 13 14 1
3766 23 13 22 1
3767 24 14 15 1
3768 25 14 30 1
3769 26 14 31 1
3770 27 15 20 ar
3771 28 15 16 ar
3772 29 16 17 ar
3773 30 16 32 1
3774 31 17 18 ar
3775 32 17 33 1
3776 33 18 19 ar
3777 34 18 34 1
3778 35 19 20 ar
3779 36 19 35 1
3780 37 20 21 1
3781 38 22 23 ar
3782########## Name: CHEMBL408624
3783########## Protonation: none
3784########## SMILES: CCC1=NC(C2=CC=CC(C)=N2)=C2SC=CC2=N1
3785########## Long Name: NO_LONG_NAME
3786########## FlexRecCode: 1
3787########## Number: 8
3788########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL408624_0.db2.gz
3789########## Rank: 1
3790########## Setnum: 13
3791########## Matchnum: 3829
3792########## Cloud: 1
3793########## Electrostatic: -2.005338
3794########## Gist: 0.000000
3795########## Van der Waals: -28.719303
3796########## Ligand Polar Desolv: 2.427480
3797########## Ligand Apolar Desolv: -1.766183
3798########## Internal Energy: 0.000000
3799########## Receptor Energy: 0.000000
3800########## Receptor Desolvation: 0.000000
3801########## Receptor Hydrophobic: 0.000000
3802########## Total Energy: -30.063345
3803########## Ligand Charge: 0.000000
3804########## Arbitrary: +999.9990
3805########## Ligand Energy: 0.000000
3806
3807@<TRIPOS>MOLECULE
3808 CHEMBL408624 none
3809 31 33 0 0 0
3810
3811
3812
3813@<TRIPOS>ATOM
3814 1 C1 31.4397 33.7914 60.3659 C.3 1 LIG1 -0.1448
3815 2 C2 31.5767 35.2959 60.6089 C.3 1 LIG1 -0.0527
3816 3 C3 32.1448 35.9539 59.3779 C.ar 1 LIG1 0.3280
3817 4 N1 32.4230 35.2034 58.3294 N.ar 1 LIG1 -0.4969
3818 5 C4 32.9254 35.7391 57.2212 C.ar 1 LIG1 0.2796
3819 6 C5 33.2355 34.8899 56.0460 C.ar 1 LIG1 0.1523
3820 7 C6 32.6053 35.1381 54.8286 C.ar 1 LIG1 -0.1241
3821 8 C7 32.9057 34.3368 53.7398 C.ar 1 LIG1 -0.0741
3822 9 C8 33.8269 33.3132 53.9053 C.ar 1 LIG1 -0.1531
3823 10 C9 34.4150 33.1232 55.1435 C.ar 1 LIG1 0.1343
3824 11 C10 35.4165 32.0123 55.3279 C.3 1 LIG1 -0.1059
3825 12 N2 34.1153 33.9029 56.1611 N.ar 1 LIG1 -0.4655
3826 13 C11 33.1571 37.1249 57.1834 C.ar 1 LIG1 -0.2457
3827 14 S1 33.7969 38.1660 55.9220 S.3 1 LIG1 0.1978
3828 15 C12 33.6402 39.5929 56.9296 C.2 1 LIG1 -0.1781
3829 16 C13 33.1442 39.2914 58.1180 C.2 1 LIG1 -0.1228
3830 17 C14 32.8489 37.8882 58.3167 C.ar 1 LIG1 0.1704
3831 18 N3 32.3380 37.2503 59.3895 N.ar 1 LIG1 -0.4850
3832 19 H1 31.0289 33.3155 61.2563 H 1 LIG1 0.0584
3833 20 H2 30.7729 33.6192 59.5212 H 1 LIG1 0.0579
3834 21 H3 32.4201 33.3681 60.1472 H 1 LIG1 0.0702
3835 22 H4 30.5964 35.7192 60.8277 H 1 LIG1 0.0934
3836 23 H5 32.2436 35.4683 61.4536 H 1 LIG1 0.0931
3837 24 H6 31.8924 35.9440 54.7354 H 1 LIG1 0.1467
3838 25 H7 32.4328 34.5048 52.7834 H 1 LIG1 0.1439
3839 26 H8 34.0823 32.6704 53.0760 H 1 LIG1 0.1420
3840 27 H9 35.7728 32.0118 56.3581 H 1 LIG1 0.0815
3841 28 H10 34.9428 31.0557 55.1069 H 1 LIG1 0.0804
3842 29 H11 36.2580 32.1658 54.6524 H 1 LIG1 0.0791
3843 30 H12 33.9140 40.5906 56.6193 H 1 LIG1 0.1812
3844 31 H13 32.9728 40.0353 58.8820 H 1 LIG1 0.1582
3845@<TRIPOS>BOND
3846 1 1 2 1
3847 2 1 19 1
3848 3 1 20 1
3849 4 1 21 1
3850 5 2 3 1
3851 6 2 22 1
3852 7 2 23 1
3853 8 3 18 ar
3854 9 3 4 ar
3855 10 4 5 ar
3856 11 5 6 1
3857 12 5 13 ar
3858 13 6 12 ar
3859 14 6 7 ar
3860 15 7 8 ar
3861 16 7 24 1
3862 17 8 9 ar
3863 18 8 25 1
3864 19 9 10 ar
3865 20 9 26 1
3866 21 10 11 1
3867 22 10 12 ar
3868 23 11 27 1
3869 24 11 28 1
3870 25 11 29 1
3871 26 13 17 ar
3872 27 13 14 1
3873 28 14 15 1
3874 29 15 16 2
3875 30 15 30 1
3876 31 16 17 1
3877 32 16 31 1
3878 33 17 18 ar
3879########## Name: CHEMBL68738
3880########## Protonation: none
3881########## SMILES: OC[C@H]1O[C@H](N2C=NC3=C(NC4CCCC4)N=CN=C32)[C@@H](O)[C@H]1O
3882########## Long Name: NO_LONG_NAME
3883########## FlexRecCode: 1
3884########## Number: 53
3885########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL68738_0.db2.gz
3886########## Rank: 1
3887########## Setnum: 7
3888########## Matchnum: 3880
3889########## Cloud: 1
3890########## Electrostatic: -3.251361
3891########## Gist: 0.000000
3892########## Van der Waals: -26.136913
3893########## Ligand Polar Desolv: 2.114085
3894########## Ligand Apolar Desolv: -0.311379
3895########## Internal Energy: 0.000000
3896########## Receptor Energy: 0.000000
3897########## Receptor Desolvation: 0.000000
3898########## Receptor Hydrophobic: 0.000000
3899########## Total Energy: -27.585569
3900########## Ligand Charge: 0.000000
3901########## Arbitrary: +999.9990
3902########## Ligand Energy: 0.000000
3903
3904@<TRIPOS>MOLECULE
3905 CHEMBL68738 none
3906 45 48 0 0 0
3907
3908
3909
3910@<TRIPOS>ATOM
3911 1 O1 29.8962 34.6296 65.5499 O.3 1 LIG1 -0.5643
3912 2 C1 30.3907 35.9689 65.4904 C.3 1 LIG1 0.0805
3913 3 C2 30.8543 36.2786 64.0656 C.3 1 LIG1 0.0256
3914 4 H1 31.3679 35.4172 63.6389 H 1 LIG1 0.0928
3915 5 O2 29.7292 36.6525 63.2409 O.3 1 LIG1 -0.3213
3916 6 C3 30.2972 37.3782 62.1288 C.3 1 LIG1 0.3031
3917 7 H2 29.5389 38.0023 61.6560 H 1 LIG1 0.1528
3918 8 N1 30.8719 36.4485 61.1534 N.pl3 1 LIG1 -0.4840
3919 9 C4 30.8876 35.0886 61.2472 C.2 1 LIG1 0.2440
3920 10 N2 31.4775 34.5777 60.2058 N.2 1 LIG1 -0.4537
3921 11 C5 31.8769 35.5744 59.3797 C.ar 1 LIG1 -0.1097
3922 12 C6 32.5450 35.6262 58.1447 C.ar 1 LIG1 0.5095
3923 13 N3 32.9468 34.4651 57.5078 N.pl3 1 LIG1 -0.6843
3924 14 C7 33.6422 34.5388 56.2204 C.3 1 LIG1 0.1450
3925 15 C8 34.5531 33.3068 56.0406 C.3 1 LIG1 -0.1312
3926 16 C9 33.6949 32.3176 55.2135 C.3 1 LIG1 -0.1277
3927 17 C10 32.9502 33.2522 54.2280 C.3 1 LIG1 -0.1247
3928 18 C11 32.6231 34.5042 55.0680 C.3 1 LIG1 -0.1334
3929 19 N4 32.7816 36.8162 57.6021 N.ar 1 LIG1 -0.5869
3930 20 C12 32.4015 37.9292 58.2023 C.ar 1 LIG1 0.3678
3931 21 N5 31.7737 37.9291 59.3595 N.ar 1 LIG1 -0.5607
3932 22 C13 31.4879 36.7865 59.9749 C.ar 1 LIG1 0.3098
3933 23 C14 31.4032 38.2567 62.7543 C.3 1 LIG1 0.0892
3934 24 H3 32.2643 38.3180 62.0888 H 1 LIG1 0.0872
3935 25 O3 30.9014 39.5630 63.0435 O.3 1 LIG1 -0.5290
3936 26 C15 31.7805 37.5149 64.0582 C.3 1 LIG1 0.0465
3937 27 H4 32.8272 37.2112 64.0357 H 1 LIG1 0.0884
3938 28 O4 31.5243 38.3406 65.1961 O.3 1 LIG1 -0.5380
3939 29 H5 29.5843 34.3640 66.4259 H 1 LIG1 0.3877
3940 30 H6 29.5980 36.6618 65.7733 H 1 LIG1 0.0710
3941 31 H7 31.2300 36.0774 66.1773 H 1 LIG1 0.0638
3942 32 H8 30.4722 34.5192 62.0655 H 1 LIG1 0.2222
3943 33 H9 32.7681 33.6025 57.9137 H 1 LIG1 0.4161
3944 34 H10 34.2343 35.4525 56.1680 H 1 LIG1 0.0981
3945 35 H11 35.4567 33.5769 55.4942 H 1 LIG1 0.0770
3946 36 H12 34.8062 32.8749 57.0088 H 1 LIG1 0.0677
3947 37 H13 34.3288 31.6137 54.6741 H 1 LIG1 0.0683
3948 38 H14 32.9883 31.7899 55.8541 H 1 LIG1 0.0651
3949 39 H15 33.5951 33.5135 53.3891 H 1 LIG1 0.0699
3950 40 H16 32.0338 32.7805 53.8736 H 1 LIG1 0.0680
3951 41 H17 31.6112 34.4325 55.4666 H 1 LIG1 0.0715
3952 42 H18 32.7212 35.4006 54.4559 H 1 LIG1 0.0773
3953 43 H19 32.6138 38.8751 57.7263 H 1 LIG1 0.2056
3954 44 H20 31.5546 40.1570 63.4381 H 1 LIG1 0.3938
3955 45 H21 32.0788 39.1315 65.2410 H 1 LIG1 0.3837
3956@<TRIPOS>BOND
3957 1 1 2 1
3958 2 1 29 1
3959 3 2 3 1
3960 4 2 30 1
3961 5 2 31 1
3962 6 3 4 1
3963 7 3 26 1
3964 8 3 5 1
3965 9 5 6 1
3966 10 6 7 1
3967 11 6 8 1
3968 12 6 23 1
3969 13 8 22 1
3970 14 8 9 1
3971 15 9 10 2
3972 16 9 32 1
3973 17 10 11 1
3974 18 11 22 ar
3975 19 11 12 ar
3976 20 12 13 1
3977 21 12 19 ar
3978 22 13 14 1
3979 23 13 33 1
3980 24 14 18 1
3981 25 14 15 1
3982 26 14 34 1
3983 27 15 16 1
3984 28 15 35 1
3985 29 15 36 1
3986 30 16 17 1
3987 31 16 37 1
3988 32 16 38 1
3989 33 17 18 1
3990 34 17 39 1
3991 35 17 40 1
3992 36 18 41 1
3993 37 18 42 1
3994 38 19 20 ar
3995 39 20 21 ar
3996 40 20 43 1
3997 41 21 22 ar
3998 42 23 24 1
3999 43 23 25 1
4000 44 23 26 1
4001 45 25 44 1
4002 46 26 27 1
4003 47 26 28 1
4004 48 28 45 1
4005########## Name: CHEMBL369070
4006########## Protonation: none
4007########## SMILES: NC1=NC(NC[C@H]2CCCN2CC2=CC=CN=C2)=NC2=NC(C3=CC=CO3)=NN21
4008########## Long Name: NO_LONG_NAME
4009########## FlexRecCode: 1
4010########## Number: 38
4011########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL369070_2.db2.gz
4012########## Rank: 1
4013########## Setnum: 93
4014########## Matchnum: 8405
4015########## Cloud: 1
4016########## Electrostatic: -1.511601
4017########## Gist: 0.000000
4018########## Van der Waals: -32.706470
4019########## Ligand Polar Desolv: 3.195022
4020########## Ligand Apolar Desolv: -2.295268
4021########## Internal Energy: 0.000000
4022########## Receptor Energy: 0.000000
4023########## Receptor Desolvation: 0.000000
4024########## Receptor Hydrophobic: 0.000000
4025########## Total Energy: -33.318317
4026########## Ligand Charge: 0.000000
4027########## Arbitrary: +999.9990
4028########## Ligand Energy: 0.000000
4029
4030@<TRIPOS>MOLECULE
4031 CHEMBL369070 none
4032 50 54 0 0 0
4033
4034
4035
4036@<TRIPOS>ATOM
4037 1 N1 32.1483 33.7700 56.5712 N.pl3 1 LIG1 -0.7896
4038 2 C1 32.3985 34.9404 57.2385 C.2 1 LIG1 0.7080
4039 3 N2 32.0774 35.0623 58.5137 N.2 1 LIG1 -0.6190
4040 4 C2 32.3185 36.1999 59.1713 C.2 1 LIG1 0.6521
4041 5 N3 31.9727 36.2985 60.5031 N.pl3 1 LIG1 -0.6685
4042 6 C3 32.5964 37.3198 61.3483 C.3 1 LIG1 0.1470
4043 7 C4 31.6187 37.7384 62.4482 C.3 1 LIG1 0.0405
4044 8 H1 32.1547 38.2091 63.2722 H 1 LIG1 0.0764
4045 9 C5 30.5483 38.7032 61.8796 C.3 1 LIG1 -0.1168
4046 10 C6 29.3796 38.4984 62.8790 C.3 1 LIG1 -0.1395
4047 11 C7 29.4740 36.9966 63.2214 C.3 1 LIG1 0.0355
4048 12 N4 30.8564 36.5676 62.9320 N.3 1 LIG1 -0.5088
4049 13 C8 31.4854 35.9801 64.1223 C.3 1 LIG1 0.0870
4050 14 C9 30.6795 34.7927 64.5821 C.ar 1 LIG1 -0.1767
4051 15 C10 30.2283 33.8540 63.6674 C.ar 1 LIG1 -0.0678
4052 16 C11 29.4905 32.7774 64.1359 C.ar 1 LIG1 -0.1685
4053 17 C12 29.2315 32.6766 65.4895 C.ar 1 LIG1 0.1014
4054 18 N5 29.6769 33.5889 66.3313 N.ar 1 LIG1 -0.4808
4055 19 C13 30.3857 34.6228 65.9221 C.ar 1 LIG1 0.1111
4056 20 N6 32.8831 37.2335 58.5689 N.2 1 LIG1 -0.5911
4057 21 C14 33.2254 37.1532 57.2751 C.2 1 LIG1 0.5453
4058 22 N7 33.7888 38.0011 56.4305 N.2 1 LIG1 -0.5188
4059 23 C15 33.9154 37.4230 55.2294 C.2 1 LIG1 0.3678
4060 24 C16 34.5010 38.0599 54.0313 C.2 1 LIG1 0.0367
4061 25 C17 34.6298 37.4865 52.8054 C.2 1 LIG1 -0.1247
4062 26 C18 35.2354 38.4460 51.9702 C.2 1 LIG1 -0.2192
4063 27 C19 35.4442 39.5462 52.7198 C.2 1 LIG1 -0.0077
4064 28 O1 34.9944 39.3114 53.9628 O.3 1 LIG1 -0.1602
4065 29 N8 33.4354 36.1948 55.2836 N.2 1 LIG1 -0.3241
4066 30 N9 32.9869 35.9887 56.5930 N.pl3 1 LIG1 -0.4182
4067 31 H2 32.3915 33.6831 55.6363 H 1 LIG1 0.4288
4068 32 H3 31.7315 33.0268 57.0350 H 1 LIG1 0.4319
4069 33 H4 31.3166 35.6916 60.8801 H 1 LIG1 0.4166
4070 34 H5 33.5009 36.9138 61.8012 H 1 LIG1 0.0759
4071 35 H6 32.8526 38.1876 60.7403 H 1 LIG1 0.0866
4072 36 H7 30.9023 39.7339 61.8989 H 1 LIG1 0.0781
4073 37 H8 30.2556 38.4111 60.8712 H 1 LIG1 0.0830
4074 38 H9 29.5244 39.1069 63.7716 H 1 LIG1 0.0657
4075 39 H10 28.4241 38.7266 62.4066 H 1 LIG1 0.0796
4076 40 H11 29.2530 36.8425 64.2775 H 1 LIG1 0.0626
4077 41 H12 28.7728 36.4314 62.6073 H 1 LIG1 0.0843
4078 42 H13 32.4979 35.6590 63.8772 H 1 LIG1 0.0960
4079 43 H14 31.5229 36.7240 64.9181 H 1 LIG1 0.0851
4080 44 H15 30.4457 33.9588 62.6146 H 1 LIG1 0.1309
4081 45 H16 29.1227 32.0272 63.4515 H 1 LIG1 0.1375
4082 46 H17 28.6574 31.8414 65.8623 H 1 LIG1 0.1574
4083 47 H18 30.7334 35.3498 66.6411 H 1 LIG1 0.1543
4084 48 H19 34.3270 36.4883 52.5259 H 1 LIG1 0.1640
4085 49 H20 35.4852 38.3230 50.9267 H 1 LIG1 0.1595
4086 50 H21 35.8950 40.4657 52.3766 H 1 LIG1 0.2134
4087@<TRIPOS>BOND
4088 1 1 2 1
4089 2 1 31 1
4090 3 1 32 1
4091 4 2 30 1
4092 5 2 3 2
4093 6 3 4 1
4094 7 4 5 1
4095 8 4 20 2
4096 9 5 6 1
4097 10 5 33 1
4098 11 6 7 1
4099 12 6 34 1
4100 13 6 35 1
4101 14 7 8 1
4102 15 7 12 1
4103 16 7 9 1
4104 17 9 10 1
4105 18 9 36 1
4106 19 9 37 1
4107 20 10 11 1
4108 21 10 38 1
4109 22 10 39 1
4110 23 11 12 1
4111 24 11 40 1
4112 25 11 41 1
4113 26 12 13 1
4114 27 13 14 1
4115 28 13 42 1
4116 29 13 43 1
4117 30 14 19 ar
4118 31 14 15 ar
4119 32 15 16 ar
4120 33 15 44 1
4121 34 16 17 ar
4122 35 16 45 1
4123 36 17 18 ar
4124 37 17 46 1
4125 38 18 19 ar
4126 39 19 47 1
4127 40 20 21 1
4128 41 21 30 1
4129 42 21 22 2
4130 43 22 23 1
4131 44 23 24 1
4132 45 23 29 2
4133 46 24 28 1
4134 47 24 25 2
4135 48 25 26 1
4136 49 25 48 1
4137 50 26 27 2
4138 51 26 49 1
4139 52 27 28 1
4140 53 27 50 1
4141 54 29 30 1
4142########## Name: CHEMBL406298
4143########## Protonation: none
4144########## SMILES: NC1=NC(C2=CC=CO2)=C2SC=CC2=N1
4145########## Long Name: NO_LONG_NAME
4146########## FlexRecCode: 1
4147########## Number: 48
4148########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL406298_0.db2.gz
4149########## Rank: 1
4150########## Setnum: 1
4151########## Matchnum: 5202
4152########## Cloud: 1
4153########## Electrostatic: -6.230115
4154########## Gist: 0.000000
4155########## Van der Waals: -22.132637
4156########## Ligand Polar Desolv: 2.246687
4157########## Ligand Apolar Desolv: -0.973424
4158########## Internal Energy: 0.000000
4159########## Receptor Energy: 0.000000
4160########## Receptor Desolvation: 0.000000
4161########## Receptor Hydrophobic: 0.000000
4162########## Total Energy: -27.089489
4163########## Ligand Charge: 0.000000
4164########## Arbitrary: +999.9990
4165########## Ligand Energy: 0.000000
4166
4167@<TRIPOS>MOLECULE
4168 CHEMBL406298 none
4169 22 24 0 0 0
4170
4171
4172
4173@<TRIPOS>ATOM
4174 1 N1 33.1727 40.5760 58.8074 N.pl3 1 LIG1 -0.8183
4175 2 C1 33.1885 39.3030 58.2581 C.ar 1 LIG1 0.5816
4176 3 N2 32.7655 38.2853 58.9944 N.ar 1 LIG1 -0.5397
4177 4 C2 32.7640 37.0465 58.5041 C.ar 1 LIG1 0.3562
4178 5 C3 32.2924 35.9164 59.3247 C.2 1 LIG1 -0.0085
4179 6 C4 31.8246 35.9955 60.6011 C.2 1 LIG1 -0.1286
4180 7 C5 31.4887 34.6858 60.9913 C.2 1 LIG1 -0.2201
4181 8 C6 31.7644 33.8785 59.9466 C.2 1 LIG1 -0.0076
4182 9 O1 32.2440 34.6255 58.9404 O.3 1 LIG1 -0.1609
4183 10 C7 33.2200 36.8350 57.1884 C.ar 1 LIG1 -0.3058
4184 11 S1 33.3613 35.3728 56.2234 S.3 1 LIG1 0.1582
4185 12 C8 33.9996 36.2786 54.8616 C.2 1 LIG1 -0.1486
4186 13 C9 34.0825 37.5673 55.1524 C.2 1 LIG1 -0.1361
4187 14 C10 33.6590 37.9313 56.4405 C.ar 1 LIG1 0.2246
4188 15 N3 33.6183 39.1512 57.0229 N.ar 1 LIG1 -0.5520
4189 16 H1 33.4728 41.3345 58.2825 H 1 LIG1 0.4177
4190 17 H2 32.8578 40.7086 59.7153 H 1 LIG1 0.4168
4191 18 H3 31.7298 36.8902 61.1983 H 1 LIG1 0.1580
4192 19 H4 31.0865 34.3839 61.9471 H 1 LIG1 0.1583
4193 20 H5 31.6190 32.8087 59.9224 H 1 LIG1 0.2136
4194 21 H6 34.2858 35.8436 53.9154 H 1 LIG1 0.1829
4195 22 H7 34.4524 38.2932 54.4434 H 1 LIG1 0.1582
4196@<TRIPOS>BOND
4197 1 1 2 1
4198 2 1 16 1
4199 3 1 17 1
4200 4 2 15 ar
4201 5 2 3 ar
4202 6 3 4 ar
4203 7 4 5 1
4204 8 4 10 ar
4205 9 5 9 1
4206 10 5 6 2
4207 11 6 7 1
4208 12 6 18 1
4209 13 7 8 2
4210 14 7 19 1
4211 15 8 9 1
4212 16 8 20 1
4213 17 10 14 ar
4214 18 10 11 1
4215 19 11 12 1
4216 20 12 13 2
4217 21 12 21 1
4218 22 13 14 1
4219 23 13 22 1
4220 24 14 15 ar
4221########## Name: CHEMBL1221457
4222########## Protonation: none
4223########## SMILES: CC1=NOC(C2=C(C3=CC=CC=C3)N=C(NC(=O)C3CC3)S2)=N1
4224########## Long Name: NO_LONG_NAME
4225########## FlexRecCode: 1
4226########## Number: 63
4227########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL1221457_0.db2.gz
4228########## Rank: 1
4229########## Setnum: 19
4230########## Matchnum: 2432
4231########## Cloud: 1
4232########## Electrostatic: -4.963024
4233########## Gist: 0.000000
4234########## Van der Waals: -31.598291
4235########## Ligand Polar Desolv: 2.570901
4236########## Ligand Apolar Desolv: -1.319960
4237########## Internal Energy: 0.000000
4238########## Receptor Energy: 0.000000
4239########## Receptor Desolvation: 0.000000
4240########## Receptor Hydrophobic: 0.000000
4241########## Total Energy: -35.310375
4242########## Ligand Charge: 0.000000
4243########## Arbitrary: +999.9990
4244########## Ligand Energy: 0.000000
4245
4246@<TRIPOS>MOLECULE
4247 CHEMBL1221457 none
4248 37 40 0 0 0
4249
4250
4251
4252@<TRIPOS>ATOM
4253 1 C1 35.8953 40.7952 52.0796 C.3 1 LIG1 -0.0643
4254 2 C2 35.4190 39.7846 53.0910 C.2 1 LIG1 0.1765
4255 3 N1 35.6465 38.5039 53.0614 N.2 1 LIG1 -0.3865
4256 4 O1 35.1321 37.9568 54.0137 O.3 1 LIG1 0.0965
4257 5 C3 34.5017 38.8699 54.7735 C.2 1 LIG1 0.2704
4258 6 C4 33.7598 38.6185 56.0099 C.2 1 LIG1 -0.2641
4259 7 C5 33.0866 37.4604 56.3323 C.2 1 LIG1 0.2089
4260 8 C6 33.0260 36.2813 55.4384 C.ar 1 LIG1 -0.0403
4261 9 C7 33.5224 35.0505 55.8682 C.ar 1 LIG1 -0.0797
4262 10 C8 33.4626 33.9555 55.0309 C.ar 1 LIG1 -0.1152
4263 11 C9 32.9124 34.0765 53.7673 C.ar 1 LIG1 -0.1016
4264 12 C10 32.4187 35.2945 53.3352 C.ar 1 LIG1 -0.1230
4265 13 C11 32.4673 36.3955 54.1654 C.ar 1 LIG1 -0.0765
4266 14 N2 32.5013 37.5024 57.5145 N.2 1 LIG1 -0.4997
4267 15 C12 32.6296 38.5943 58.2023 C.2 1 LIG1 0.2428
4268 16 N3 32.0800 38.8019 59.4569 N.am 1 LIG1 -0.6146
4269 17 C13 31.3535 37.8302 60.0436 C.2 1 LIG1 0.5446
4270 18 O2 31.1809 36.7740 59.4733 O.2 1 LIG1 -0.4963
4271 19 C14 30.7557 38.0561 61.4083 C.3 1 LIG1 -0.1962
4272 20 C15 29.4001 37.4101 61.7016 C.3 1 LIG1 -0.1462
4273 21 C16 30.6692 36.8531 62.3498 C.3 1 LIG1 -0.1395
4274 22 S1 33.5739 39.7394 57.3561 S.3 1 LIG1 0.3731
4275 23 N4 34.6900 40.0446 54.1854 N.2 1 LIG1 -0.4772
4276 24 H1 36.4651 40.2888 51.3005 H 1 LIG1 0.0906
4277 25 H2 35.0359 41.2961 51.6340 H 1 LIG1 0.0887
4278 26 H3 36.5295 41.5318 52.5730 H 1 LIG1 0.0929
4279 27 H4 33.9527 34.9550 56.8541 H 1 LIG1 0.1174
4280 28 H5 33.8465 33.0020 55.3624 H 1 LIG1 0.1279
4281 29 H6 32.8686 33.2167 53.1152 H 1 LIG1 0.1266
4282 30 H7 31.9902 35.3827 52.3478 H 1 LIG1 0.1283
4283 31 H8 32.0812 37.3457 53.8272 H 1 LIG1 0.1278
4284 32 H9 32.2181 39.6468 59.9131 H 1 LIG1 0.4300
4285 33 H10 30.9560 39.0305 61.8540 H 1 LIG1 0.1366
4286 34 H11 28.7083 37.9594 62.3401 H 1 LIG1 0.1129
4287 35 H12 28.9407 36.8216 60.9074 H 1 LIG1 0.1039
4288 36 H13 31.0447 35.8983 61.9819 H 1 LIG1 0.1129
4289 37 H14 30.8123 37.0362 63.4147 H 1 LIG1 0.1115
4290@<TRIPOS>BOND
4291 1 1 2 1
4292 2 1 24 1
4293 3 1 25 1
4294 4 1 26 1
4295 5 2 23 1
4296 6 2 3 2
4297 7 3 4 1
4298 8 4 5 1
4299 9 5 6 1
4300 10 5 23 2
4301 11 6 22 1
4302 12 6 7 2
4303 13 7 8 1
4304 14 7 14 1
4305 15 8 13 ar
4306 16 8 9 ar
4307 17 9 10 ar
4308 18 9 27 1
4309 19 10 11 ar
4310 20 10 28 1
4311 21 11 12 ar
4312 22 11 29 1
4313 23 12 13 ar
4314 24 12 30 1
4315 25 13 31 1
4316 26 14 15 2
4317 27 15 16 1
4318 28 15 22 1
4319 29 16 17 am
4320 30 16 32 1
4321 31 17 18 2
4322 32 17 19 1
4323 33 19 21 1
4324 34 19 20 1
4325 35 19 33 1
4326 36 20 21 1
4327 37 20 34 1
4328 38 20 35 1
4329 39 21 36 1
4330 40 21 37 1
4331########## Name: CHEMBL447192
4332########## Protonation: none
4333########## SMILES: N#CC1=C(C2=CC=CO2)C=C(C2=CC=CC=C2)N=C1N
4334########## Long Name: NO_LONG_NAME
4335########## FlexRecCode: 1
4336########## Number: 50
4337########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL447192_0.db2.gz
4338########## Rank: 1
4339########## Setnum: 12
4340########## Matchnum: 911
4341########## Cloud: 1
4342########## Electrostatic: -6.721029
4343########## Gist: 0.000000
4344########## Van der Waals: -26.613201
4345########## Ligand Polar Desolv: 1.836880
4346########## Ligand Apolar Desolv: -1.467715
4347########## Internal Energy: 0.000000
4348########## Receptor Energy: 0.000000
4349########## Receptor Desolvation: 0.000000
4350########## Receptor Hydrophobic: 0.000000
4351########## Total Energy: -32.965065
4352########## Ligand Charge: 0.000000
4353########## Arbitrary: +999.9990
4354########## Ligand Energy: 0.000000
4355
4356@<TRIPOS>MOLECULE
4357 CHEMBL447192 none
4358 31 33 0 0 0
4359
4360
4361
4362@<TRIPOS>ATOM
4363 1 N1 34.6694 40.6152 55.3536 N.1 1 LIG1 -0.4054
4364 2 C1 34.2580 39.8238 56.0569 C.1 1 LIG1 0.2554
4365 3 C2 33.7394 38.8260 56.9437 C.ar 1 LIG1 -0.1428
4366 4 C3 33.5833 37.4884 56.5105 C.ar 1 LIG1 0.1270
4367 5 C4 33.9497 37.0883 55.1403 C.2 1 LIG1 -0.0060
4368 6 C5 34.9291 37.6499 54.3781 C.2 1 LIG1 -0.1620
4369 7 C6 34.9318 36.9616 53.1506 C.2 1 LIG1 -0.2133
4370 8 C7 33.9650 36.0235 53.2208 C.2 1 LIG1 -0.0186
4371 9 O1 33.3781 36.0996 54.4251 O.3 1 LIG1 -0.1596
4372 10 C8 33.0724 36.5566 57.4185 C.ar 1 LIG1 -0.2040
4373 11 C9 32.7389 36.9721 58.7020 C.ar 1 LIG1 0.2618
4374 12 C10 32.1966 35.9870 59.6682 C.ar 1 LIG1 -0.0661
4375 13 C11 31.8516 36.3887 60.9579 C.ar 1 LIG1 -0.0894
4376 14 C12 31.3469 35.4674 61.8528 C.ar 1 LIG1 -0.1255
4377 15 C13 31.1829 34.1475 61.4722 C.ar 1 LIG1 -0.0989
4378 16 C14 31.5237 33.7432 60.1939 C.ar 1 LIG1 -0.1289
4379 17 C15 32.0242 34.6566 59.2887 C.ar 1 LIG1 -0.0691
4380 18 N2 32.8978 38.2369 59.0789 N.ar 1 LIG1 -0.5332
4381 19 C16 33.3816 39.1566 58.2622 C.ar 1 LIG1 0.4679
4382 20 N3 33.5266 40.4597 58.7059 N.pl3 1 LIG1 -0.8335
4383 21 H1 35.5777 38.4657 54.6609 H 1 LIG1 0.1497
4384 22 H2 35.5843 37.1493 52.3108 H 1 LIG1 0.1556
4385 23 H3 33.7083 35.3246 52.4384 H 1 LIG1 0.2114
4386 24 H4 32.9380 35.5258 57.1259 H 1 LIG1 0.1511
4387 25 H5 31.9794 37.4187 61.2560 H 1 LIG1 0.1303
4388 26 H6 31.0795 35.7774 62.8521 H 1 LIG1 0.1289
4389 27 H7 30.7880 33.4299 62.1760 H 1 LIG1 0.1260
4390 28 H8 31.3935 32.7114 59.9023 H 1 LIG1 0.1278
4391 29 H9 32.2894 34.3398 58.2908 H 1 LIG1 0.1370
4392 30 H10 33.8736 41.1398 58.1078 H 1 LIG1 0.4143
4393 31 H11 33.2810 40.6926 59.6149 H 1 LIG1 0.4121
4394@<TRIPOS>BOND
4395 1 1 2 3
4396 2 2 3 1
4397 3 3 19 ar
4398 4 3 4 ar
4399 5 4 5 1
4400 6 4 10 ar
4401 7 5 9 1
4402 8 5 6 2
4403 9 6 7 1
4404 10 6 21 1
4405 11 7 8 2
4406 12 7 22 1
4407 13 8 9 1
4408 14 8 23 1
4409 15 10 11 ar
4410 16 10 24 1
4411 17 11 12 1
4412 18 11 18 ar
4413 19 12 17 ar
4414 20 12 13 ar
4415 21 13 14 ar
4416 22 13 25 1
4417 23 14 15 ar
4418 24 14 26 1
4419 25 15 16 ar
4420 26 15 27 1
4421 27 16 17 ar
4422 28 16 28 1
4423 29 17 29 1
4424 30 18 19 ar
4425 31 19 20 1
4426 32 20 30 1
4427 33 20 31 1
4428########## Name: CHEMBL1095999
4429########## Protonation: none
4430########## SMILES: NC1=NC(C2=CC=CO2)=C2C(=O)C3=CC=CC=C3C2=N1
4431########## Long Name: NO_LONG_NAME
4432########## FlexRecCode: 1
4433########## Number: 65
4434########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL1095999_0.db2.gz
4435########## Rank: 1
4436########## Setnum: 4
4437########## Matchnum: 5794
4438########## Cloud: 1
4439########## Electrostatic: -6.274132
4440########## Gist: 0.000000
4441########## Van der Waals: -26.377178
4442########## Ligand Polar Desolv: 3.254145
4443########## Ligand Apolar Desolv: -1.799290
4444########## Internal Energy: 0.000000
4445########## Receptor Energy: 0.000000
4446########## Receptor Desolvation: 0.000000
4447########## Receptor Hydrophobic: 0.000000
4448########## Total Energy: -31.196455
4449########## Ligand Charge: 0.000000
4450########## Arbitrary: +999.9990
4451########## Ligand Energy: 0.000000
4452
4453@<TRIPOS>MOLECULE
4454 CHEMBL1095999 none
4455 29 32 0 0 0
4456
4457
4458
4459@<TRIPOS>ATOM
4460 1 N1 33.4110 40.4468 59.1011 N.pl3 1 LIG1 -0.8024
4461 2 C1 33.3467 39.2363 58.4429 C.ar 1 LIG1 0.6062
4462 3 N2 32.8828 38.1821 59.0926 N.ar 1 LIG1 -0.5618
4463 4 C2 32.8020 36.9892 58.4948 C.ar 1 LIG1 0.3711
4464 5 C3 32.2851 35.8172 59.2196 C.2 1 LIG1 -0.0105
4465 6 C4 31.6309 34.7574 58.6650 C.2 1 LIG1 -0.1294
4466 7 C5 31.3217 33.8775 59.7169 C.2 1 LIG1 -0.2266
4467 8 C6 31.7956 34.4342 60.8517 C.2 1 LIG1 -0.0009
4468 9 O1 32.3809 35.6015 60.5469 O.3 1 LIG1 -0.1430
4469 10 C7 33.2223 36.8800 57.1561 C.ar 1 LIG1 -0.3381
4470 11 C8 33.2773 35.7619 56.2029 C.2 1 LIG1 0.4605
4471 12 O2 32.9365 34.6150 56.4157 O.2 1 LIG1 -0.4049
4472 13 C9 33.8266 36.2973 54.9313 C.ar 1 LIG1 -0.1439
4473 14 C10 34.0946 35.7025 53.7065 C.ar 1 LIG1 -0.0517
4474 15 C11 34.6175 36.4602 52.6695 C.ar 1 LIG1 -0.1027
4475 16 C12 34.8732 37.8044 52.8512 C.ar 1 LIG1 -0.0955
4476 17 C13 34.6096 38.4105 54.0708 C.ar 1 LIG1 -0.0663
4477 18 C14 34.0859 37.6658 55.1175 C.ar 1 LIG1 -0.0417
4478 19 C15 33.7092 38.0321 56.5063 C.ar 1 LIG1 0.3093
4479 20 N3 33.7485 39.1737 57.1766 N.ar 1 LIG1 -0.5584
4480 21 H1 33.7428 41.2327 58.6396 H 1 LIG1 0.4211
4481 22 H2 33.1207 40.5129 60.0244 H 1 LIG1 0.4216
4482 23 H3 31.3954 34.6205 57.6199 H 1 LIG1 0.1570
4483 24 H4 30.8025 32.9342 59.6330 H 1 LIG1 0.1572
4484 25 H5 31.7197 34.0077 61.8410 H 1 LIG1 0.2116
4485 26 H6 33.8963 34.6508 53.5613 H 1 LIG1 0.1407
4486 27 H7 34.8259 35.9969 51.7165 H 1 LIG1 0.1408
4487 28 H8 35.2812 38.3877 52.0390 H 1 LIG1 0.1403
4488 29 H9 34.8126 39.4627 54.2056 H 1 LIG1 0.1402
4489@<TRIPOS>BOND
4490 1 1 2 1
4491 2 1 21 1
4492 3 1 22 1
4493 4 2 20 ar
4494 5 2 3 ar
4495 6 3 4 ar
4496 7 4 5 1
4497 8 4 10 ar
4498 9 5 9 1
4499 10 5 6 2
4500 11 6 7 1
4501 12 6 23 1
4502 13 7 8 2
4503 14 7 24 1
4504 15 8 9 1
4505 16 8 25 1
4506 17 10 19 ar
4507 18 10 11 1
4508 19 11 12 2
4509 20 11 13 1
4510 21 13 18 ar
4511 22 13 14 ar
4512 23 14 15 ar
4513 24 14 26 1
4514 25 15 16 ar
4515 26 15 27 1
4516 27 16 17 ar
4517 28 16 28 1
4518 29 17 18 ar
4519 30 17 29 1
4520 31 18 19 1
4521 32 19 20 ar
4522########## Name: CHEMBL571672
4523########## Protonation: none
4524########## SMILES: NC1=NC(C(=O)NCC2=CC=CN=C2)=CC(C2=CC=CO2)=N1
4525########## Long Name: NO_LONG_NAME
4526########## FlexRecCode: 1
4527########## Number: 62
4528########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL571672_0.db2.gz
4529########## Rank: 1
4530########## Setnum: 50
4531########## Matchnum: 3199
4532########## Cloud: 1
4533########## Electrostatic: -5.042986
4534########## Gist: 0.000000
4535########## Van der Waals: -28.960777
4536########## Ligand Polar Desolv: 2.579924
4537########## Ligand Apolar Desolv: -0.924100
4538########## Internal Energy: 0.000000
4539########## Receptor Energy: 0.000000
4540########## Receptor Desolvation: 0.000000
4541########## Receptor Hydrophobic: 0.000000
4542########## Total Energy: -32.347942
4543########## Ligand Charge: 0.000000
4544########## Arbitrary: +999.9990
4545########## Ligand Energy: 0.000000
4546
4547@<TRIPOS>MOLECULE
4548 CHEMBL571672 none
4549 35 37 0 0 0
4550
4551
4552
4553@<TRIPOS>ATOM
4554 1 N1 33.0134 40.5958 58.6604 N.pl3 1 LIG1 -0.8158
4555 2 C1 33.0814 39.3031 58.1693 C.ar 1 LIG1 0.5815
4556 3 N2 32.6809 38.3024 58.9365 N.ar 1 LIG1 -0.5536
4557 4 C2 32.7294 37.0433 58.5019 C.ar 1 LIG1 0.1820
4558 5 C3 32.2766 35.9293 59.3720 C.2 1 LIG1 0.5744
4559 6 O1 32.3243 34.7848 58.9676 O.2 1 LIG1 -0.5148
4560 7 N3 31.8125 36.1876 60.6107 N.am 1 LIG1 -0.7046
4561 8 C4 31.3655 35.0881 61.4695 C.3 1 LIG1 0.1641
4562 9 C5 31.5977 35.4521 62.9133 C.ar 1 LIG1 -0.1657
4563 10 C6 32.7948 36.0291 63.3079 C.ar 1 LIG1 -0.0540
4564 11 C7 32.9641 36.3478 64.6469 C.ar 1 LIG1 -0.1736
4565 12 C8 31.9412 36.0817 65.5369 C.ar 1 LIG1 0.1079
4566 13 N4 30.8153 35.5316 65.1258 N.ar 1 LIG1 -0.4844
4567 14 C9 30.6175 35.2203 63.8599 C.ar 1 LIG1 0.1212
4568 15 C10 33.2096 36.7874 57.2221 C.ar 1 LIG1 -0.2137
4569 16 C11 33.6252 37.8742 56.4381 C.ar 1 LIG1 0.3057
4570 17 C12 34.1426 37.6590 55.0738 C.2 1 LIG1 -0.0060
4571 18 C13 34.2662 36.4571 54.4462 C.2 1 LIG1 -0.1258
4572 19 C14 34.7981 36.7193 53.1701 C.2 1 LIG1 -0.2244
4573 20 C15 34.9720 38.0539 53.0804 C.2 1 LIG1 -0.0033
4574 21 O2 34.5697 38.6182 54.2291 O.3 1 LIG1 -0.1620
4575 22 N5 33.5405 39.1042 56.9433 N.ar 1 LIG1 -0.5447
4576 23 H1 33.2980 41.3402 58.1074 H 1 LIG1 0.4182
4577 24 H2 32.6775 40.7574 59.5559 H 1 LIG1 0.4180
4578 25 H3 31.7744 37.1015 60.9335 H 1 LIG1 0.4136
4579 26 H4 30.3028 34.9085 61.3064 H 1 LIG1 0.0866
4580 27 H5 31.9278 34.1863 61.2272 H 1 LIG1 0.0847
4581 28 H6 33.5772 36.2254 62.5898 H 1 LIG1 0.1374
4582 29 H7 33.8840 36.7981 64.9897 H 1 LIG1 0.1391
4583 30 H8 32.0654 36.3266 66.5814 H 1 LIG1 0.1590
4584 31 H9 29.6821 34.7709 63.5606 H 1 LIG1 0.1577
4585 32 H10 33.2615 35.7780 56.8415 H 1 LIG1 0.1632
4586 33 H11 34.0063 35.4896 54.8497 H 1 LIG1 0.1605
4587 34 H12 35.0249 35.9896 52.4067 H 1 LIG1 0.1578
4588 35 H13 35.3659 38.5813 52.2242 H 1 LIG1 0.2136
4589@<TRIPOS>BOND
4590 1 1 2 1
4591 2 1 23 1
4592 3 1 24 1
4593 4 2 22 ar
4594 5 2 3 ar
4595 6 3 4 ar
4596 7 4 5 1
4597 8 4 15 ar
4598 9 5 6 2
4599 10 5 7 am
4600 11 7 8 1
4601 12 7 25 1
4602 13 8 9 1
4603 14 8 26 1
4604 15 8 27 1
4605 16 9 14 ar
4606 17 9 10 ar
4607 18 10 11 ar
4608 19 10 28 1
4609 20 11 12 ar
4610 21 11 29 1
4611 22 12 13 ar
4612 23 12 30 1
4613 24 13 14 ar
4614 25 14 31 1
4615 26 15 16 ar
4616 27 15 32 1
4617 28 16 17 1
4618 29 16 22 ar
4619 30 17 21 1
4620 31 17 18 2
4621 32 18 19 1
4622 33 18 33 1
4623 34 19 20 2
4624 35 19 34 1
4625 36 20 21 1
4626 37 20 35 1
4627########## Name: CHEMBL300624
4628########## Protonation: none
4629########## SMILES: CN1C2=NC(C#CC(C)(C)O)=NC(N)=C2N=C1C1=CC=CC(F)=C1
4630########## Long Name: NO_LONG_NAME
4631########## FlexRecCode: 1
4632########## Number: 14
4633########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL300624_0.db2.gz
4634########## Rank: 1
4635########## Setnum: 3
4636########## Matchnum: 8070
4637########## Cloud: 1
4638########## Electrostatic: -1.657749
4639########## Gist: 0.000000
4640########## Van der Waals: -29.808474
4641########## Ligand Polar Desolv: 2.449768
4642########## Ligand Apolar Desolv: -1.305641
4643########## Internal Energy: 0.000000
4644########## Receptor Energy: 0.000000
4645########## Receptor Desolvation: 0.000000
4646########## Receptor Hydrophobic: 0.000000
4647########## Total Energy: -30.322096
4648########## Ligand Charge: 0.000000
4649########## Arbitrary: +999.9990
4650########## Ligand Energy: 0.000000
4651
4652@<TRIPOS>MOLECULE
4653 CHEMBL300624 none
4654 40 42 0 0 0
4655
4656
4657
4658@<TRIPOS>ATOM
4659 1 C1 31.9561 33.5375 58.7072 C.3 1 LIG1 0.0669
4660 2 N1 32.3744 34.9007 58.3715 N.pl3 1 LIG1 -0.4615
4661 3 C2 32.3469 35.9904 59.2065 C.ar 1 LIG1 0.3084
4662 4 N2 31.9789 36.1916 60.4650 N.ar 1 LIG1 -0.5355
4663 5 C3 32.0723 37.3966 61.0114 C.ar 1 LIG1 0.4983
4664 6 C4 31.6647 37.5723 62.3729 C.1 1 LIG1 -0.0974
4665 7 C5 31.3305 37.7162 63.4891 C.1 1 LIG1 -0.1192
4666 8 C6 30.9115 37.8968 64.8886 C.3 1 LIG1 0.2422
4667 9 C7 31.1089 39.3584 65.2955 C.3 1 LIG1 -0.1756
4668 10 C8 29.4349 37.5227 65.0312 C.3 1 LIG1 -0.1386
4669 11 O1 31.6997 37.0564 65.7340 O.3 1 LIG1 -0.5453
4670 12 N3 32.5322 38.4472 60.3377 N.ar 1 LIG1 -0.5717
4671 13 C9 32.9219 38.3349 59.0746 C.ar 1 LIG1 0.5179
4672 14 N4 33.3994 39.4337 58.3820 N.pl3 1 LIG1 -0.8111
4673 15 C10 32.8397 37.0733 58.4535 C.ar 1 LIG1 -0.0949
4674 16 N5 33.1375 36.6084 57.2264 N.2 1 LIG1 -0.4382
4675 17 C11 32.8725 35.3260 57.1660 C.2 1 LIG1 0.3105
4676 18 C12 33.0716 34.4699 55.9768 C.ar 1 LIG1 0.0045
4677 19 C13 32.4119 34.7650 54.7830 C.ar 1 LIG1 -0.0805
4678 20 C14 32.6015 33.9632 53.6759 C.ar 1 LIG1 -0.0863
4679 21 C15 33.4434 32.8683 53.7466 C.ar 1 LIG1 -0.1361
4680 22 C16 34.1021 32.5689 54.9286 C.ar 1 LIG1 0.1049
4681 23 F1 34.9234 31.4980 54.9906 F 1 LIG1 -0.1330
4682 24 C17 33.9243 33.3672 56.0423 C.ar 1 LIG1 -0.1509
4683 25 H1 31.6052 33.5087 59.7387 H 1 LIG1 0.0857
4684 26 H2 31.1503 33.2302 58.0405 H 1 LIG1 0.1005
4685 27 H3 32.8016 32.8592 58.5919 H 1 LIG1 0.0969
4686 28 H4 30.7987 39.4920 66.3318 H 1 LIG1 0.0731
4687 29 H5 32.1609 39.6250 65.1940 H 1 LIG1 0.0793
4688 30 H6 30.5078 39.9995 64.6507 H 1 LIG1 0.0660
4689 31 H7 29.1246 37.6564 66.0674 H 1 LIG1 0.0694
4690 32 H8 28.8336 38.1638 64.3864 H 1 LIG1 0.0774
4691 33 H9 29.2942 36.4815 64.7412 H 1 LIG1 0.0769
4692 34 H10 32.6486 37.2379 65.6946 H 1 LIG1 0.3840
4693 35 H11 33.4518 40.2976 58.8198 H 1 LIG1 0.4133
4694 36 H12 33.6815 39.3399 57.4588 H 1 LIG1 0.4217
4695 37 H13 31.7537 35.6192 54.7257 H 1 LIG1 0.1456
4696 38 H14 32.0908 34.1913 52.7520 H 1 LIG1 0.1446
4697 39 H15 33.5879 32.2441 52.8773 H 1 LIG1 0.1430
4698 40 H16 34.4377 33.1337 56.9634 H 1 LIG1 0.1447
4699@<TRIPOS>BOND
4700 1 1 2 1
4701 2 1 25 1
4702 3 1 26 1
4703 4 1 27 1
4704 5 2 17 1
4705 6 2 3 1
4706 7 3 15 ar
4707 8 3 4 ar
4708 9 4 5 ar
4709 10 5 6 1
4710 11 5 12 ar
4711 12 6 7 3
4712 13 7 8 1
4713 14 8 9 1
4714 15 8 10 1
4715 16 8 11 1
4716 17 9 28 1
4717 18 9 29 1
4718 19 9 30 1
4719 20 10 31 1
4720 21 10 32 1
4721 22 10 33 1
4722 23 11 34 1
4723 24 12 13 ar
4724 25 13 14 1
4725 26 13 15 ar
4726 27 14 35 1
4727 28 14 36 1
4728 29 15 16 1
4729 30 16 17 2
4730 31 17 18 1
4731 32 18 24 ar
4732 33 18 19 ar
4733 34 19 20 ar
4734 35 19 37 1
4735 36 20 21 ar
4736 37 20 38 1
4737 38 21 22 ar
4738 39 21 39 1
4739 40 22 23 1
4740 41 22 24 ar
4741 42 24 40 1
4742########## Name: CHEMBL106265
4743########## Protonation: none
4744########## SMILES: CN1C2=C(N=C(C3CCCC3)N2)C(=O)N(C)C1=O
4745########## Long Name: NO_LONG_NAME
4746########## FlexRecCode: 1
4747########## Number: 2
4748########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL106265_0.db2.gz
4749########## Rank: 1
4750########## Setnum: 1
4751########## Matchnum: 1380
4752########## Cloud: 1
4753########## Electrostatic: -5.723080
4754########## Gist: 0.000000
4755########## Van der Waals: -23.929203
4756########## Ligand Polar Desolv: 2.921366
4757########## Ligand Apolar Desolv: -1.056537
4758########## Internal Energy: 0.000000
4759########## Receptor Energy: 0.000000
4760########## Receptor Desolvation: 0.000000
4761########## Receptor Hydrophobic: 0.000000
4762########## Total Energy: -27.787453
4763########## Ligand Charge: 0.000000
4764########## Arbitrary: +999.9990
4765########## Ligand Energy: 0.000000
4766
4767@<TRIPOS>MOLECULE
4768 CHEMBL106265 none
4769 34 36 0 0 0
4770
4771
4772
4773@<TRIPOS>ATOM
4774 1 C1 33.6182 40.2657 58.2208 C.3 1 LIG1 0.0669
4775 2 N1 33.3731 38.8357 58.0168 N.am 1 LIG1 -0.5177
4776 3 C2 32.8572 38.0811 59.0453 C.2 1 LIG1 0.2728
4777 4 C3 32.6283 36.7255 58.8421 C.2 1 LIG1 -0.0922
4778 5 N2 32.1257 36.2226 59.9951 N.2 1 LIG1 -0.4016
4779 6 C4 32.0373 37.1788 60.8737 C.2 1 LIG1 0.2429
4780 7 C5 31.5239 37.0210 62.2818 C.3 1 LIG1 -0.0075
4781 8 C6 30.1089 36.3912 62.2756 C.3 1 LIG1 -0.1225
4782 9 C7 30.0092 35.7607 63.6868 C.3 1 LIG1 -0.1240
4783 10 C8 31.4232 35.2047 63.9536 C.3 1 LIG1 -0.1265
4784 11 C9 32.3863 36.0061 63.0602 C.3 1 LIG1 -0.1171
4785 12 N3 32.4808 38.3463 60.3239 N.pl3 1 LIG1 -0.5524
4786 13 C10 32.9488 36.1560 57.5322 C.2 1 LIG1 0.5949
4787 14 O1 32.7655 34.9740 57.3056 O.2 1 LIG1 -0.4803
4788 15 N4 33.4519 36.9716 56.5805 N.am 1 LIG1 -0.5544
4789 16 C11 33.7803 36.4260 55.2612 C.3 1 LIG1 0.0824
4790 17 C12 33.6499 38.2777 56.8251 C.2 1 LIG1 0.7153
4791 18 O2 34.1046 38.9779 55.9409 O.2 1 LIG1 -0.5298
4792 19 H1 33.3379 40.5409 59.2376 H 1 LIG1 0.1147
4793 20 H2 34.6758 40.4789 58.0651 H 1 LIG1 0.0771
4794 21 H3 33.0233 40.8410 57.5115 H 1 LIG1 0.0776
4795 22 H4 31.5131 37.9836 62.7929 H 1 LIG1 0.1175
4796 23 H5 29.3456 37.1575 62.1401 H 1 LIG1 0.0795
4797 24 H6 30.0303 35.6254 61.5038 H 1 LIG1 0.0613
4798 25 H7 29.7517 36.5192 64.4262 H 1 LIG1 0.0740
4799 26 H8 29.2749 34.9552 63.6937 H 1 LIG1 0.0712
4800 27 H9 31.6862 35.3410 65.0025 H 1 LIG1 0.0708
4801 28 H10 31.4641 34.1473 63.6922 H 1 LIG1 0.0658
4802 29 H11 32.8945 35.3374 62.3654 H 1 LIG1 0.0647
4803 30 H12 33.1167 36.5311 63.6757 H 1 LIG1 0.0785
4804 31 H13 32.5206 39.2090 60.7658 H 1 LIG1 0.4275
4805 32 H14 34.1713 37.2211 54.6262 H 1 LIG1 0.1051
4806 33 H15 34.5319 35.6439 55.3683 H 1 LIG1 0.0827
4807 34 H16 32.8822 36.0070 54.8074 H 1 LIG1 0.0829
4808@<TRIPOS>BOND
4809 1 1 2 1
4810 2 1 19 1
4811 3 1 20 1
4812 4 1 21 1
4813 5 2 17 am
4814 6 2 3 1
4815 7 3 12 1
4816 8 3 4 2
4817 9 4 5 1
4818 10 4 13 1
4819 11 5 6 2
4820 12 6 7 1
4821 13 6 12 1
4822 14 7 11 1
4823 15 7 8 1
4824 16 7 22 1
4825 17 8 9 1
4826 18 8 23 1
4827 19 8 24 1
4828 20 9 10 1
4829 21 9 25 1
4830 22 9 26 1
4831 23 10 11 1
4832 24 10 27 1
4833 25 10 28 1
4834 26 11 29 1
4835 27 11 30 1
4836 28 12 31 1
4837 29 13 14 2
4838 30 13 15 am
4839 31 15 16 1
4840 32 15 17 am
4841 33 16 32 1
4842 34 16 33 1
4843 35 16 34 1
4844 36 17 18 2
4845########## Name: CHEMBL601628
4846########## Protonation: none
4847########## SMILES: CCCCNC(=O)C1=CC(N)=C2C(=O)C3=CC=CC=C3C(=O)C2=C1N
4848########## Long Name: NO_LONG_NAME
4849########## FlexRecCode: 1
4850########## Number: 34
4851########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL601628_0.db2.gz
4852########## Rank: 1
4853########## Setnum: 19
4854########## Matchnum: 4540
4855########## Cloud: 1
4856########## Electrostatic: -5.271692
4857########## Gist: 0.000000
4858########## Van der Waals: -33.976097
4859########## Ligand Polar Desolv: 2.791771
4860########## Ligand Apolar Desolv: -1.042890
4861########## Internal Energy: 0.000000
4862########## Receptor Energy: 0.000000
4863########## Receptor Desolvation: 0.000000
4864########## Receptor Hydrophobic: 0.000000
4865########## Total Energy: -37.498905
4866########## Ligand Charge: 0.000000
4867########## Arbitrary: +999.9990
4868########## Ligand Energy: 0.000000
4869
4870@<TRIPOS>MOLECULE
4871 CHEMBL601628 none
4872 44 46 0 0 0
4873
4874
4875
4876@<TRIPOS>ATOM
4877 1 C1 33.0930 37.2191 65.6507 C.3 1 LIG1 -0.1537
4878 2 C2 32.8167 36.6025 64.2781 C.3 1 LIG1 -0.1222
4879 3 C3 31.3117 36.6219 64.0039 C.3 1 LIG1 -0.1332
4880 4 C4 31.0354 36.0052 62.6311 C.3 1 LIG1 0.1170
4881 5 N1 31.7297 36.7793 61.5993 N.am 1 LIG1 -0.7244
4882 6 C5 31.6299 36.4184 60.3046 C.2 1 LIG1 0.5653
4883 7 O1 30.9637 35.4505 59.9930 O.2 1 LIG1 -0.5312
4884 8 C6 32.3300 37.1991 59.2641 C.ar 1 LIG1 -0.1446
4885 9 C7 32.5538 38.5574 59.4504 C.ar 1 LIG1 -0.0897
4886 10 C8 33.2134 39.3044 58.4734 C.ar 1 LIG1 0.2158
4887 11 N2 33.4332 40.6605 58.6681 N.pl3 1 LIG1 -0.8598
4888 12 C9 33.6532 38.6869 57.2991 C.ar 1 LIG1 -0.1409
4889 13 C10 34.3493 39.4687 56.2591 C.2 1 LIG1 0.4424
4890 14 O2 34.7688 40.5831 56.5047 O.2 1 LIG1 -0.4421
4891 15 C11 34.5312 38.8805 54.9146 C.ar 1 LIG1 -0.1198
4892 16 C12 34.9174 39.6748 53.8399 C.ar 1 LIG1 -0.0697
4893 17 C13 35.0833 39.1062 52.5892 C.ar 1 LIG1 -0.1013
4894 18 C14 34.8675 37.7533 52.3995 C.ar 1 LIG1 -0.0987
4895 19 C15 34.4820 36.9488 53.4578 C.ar 1 LIG1 -0.0711
4896 20 C16 34.3108 37.5039 54.7214 C.ar 1 LIG1 -0.1148
4897 21 C17 33.8964 36.6616 55.8644 C.2 1 LIG1 0.4413
4898 22 O3 33.9404 35.4491 55.7825 O.2 1 LIG1 -0.4398
4899 23 C18 33.4308 37.3076 57.1032 C.ar 1 LIG1 -0.1754
4900 24 C19 32.7742 36.5627 58.0878 C.ar 1 LIG1 0.2782
4901 25 N3 32.5563 35.2113 57.9054 N.pl3 1 LIG1 -0.8372
4902 26 H1 34.1654 37.2053 65.8462 H 1 LIG1 0.0572
4903 27 H2 32.7342 38.2483 65.6657 H 1 LIG1 0.0548
4904 28 H3 32.5764 36.6431 66.4185 H 1 LIG1 0.0548
4905 29 H4 33.3334 37.1786 63.5103 H 1 LIG1 0.0661
4906 30 H5 33.1756 35.5734 64.2632 H 1 LIG1 0.0660
4907 31 H6 30.7950 36.0458 64.7716 H 1 LIG1 0.0700
4908 32 H7 30.9528 37.6510 64.0188 H 1 LIG1 0.0702
4909 33 H8 31.3942 34.9760 62.6163 H 1 LIG1 0.0714
4910 34 H9 29.9631 36.0189 62.4358 H 1 LIG1 0.0714
4911 35 H10 32.2612 37.5518 61.8479 H 1 LIG1 0.4004
4912 36 H11 32.2151 39.0382 60.3562 H 1 LIG1 0.1380
4913 37 H12 33.1285 41.0892 59.4832 H 1 LIG1 0.3995
4914 38 H13 33.8917 41.1799 57.9892 H 1 LIG1 0.4106
4915 39 H14 35.0870 40.7320 53.9812 H 1 LIG1 0.1423
4916 40 H15 35.3831 39.7233 51.7551 H 1 LIG1 0.1377
4917 41 H16 35.0006 37.3215 51.4186 H 1 LIG1 0.1378
4918 42 H17 34.3145 35.8932 53.3027 H 1 LIG1 0.1428
4919 43 H18 32.0966 34.6977 58.5879 H 1 LIG1 0.4132
4920 44 H19 32.8631 34.7757 57.0948 H 1 LIG1 0.4055
4921@<TRIPOS>BOND
4922 1 1 2 1
4923 2 1 26 1
4924 3 1 27 1
4925 4 1 28 1
4926 5 2 3 1
4927 6 2 29 1
4928 7 2 30 1
4929 8 3 4 1
4930 9 3 31 1
4931 10 3 32 1
4932 11 4 5 1
4933 12 4 33 1
4934 13 4 34 1
4935 14 5 6 am
4936 15 5 35 1
4937 16 6 7 2
4938 17 6 8 1
4939 18 8 24 ar
4940 19 8 9 ar
4941 20 9 10 ar
4942 21 9 36 1
4943 22 10 11 1
4944 23 10 12 ar
4945 24 11 37 1
4946 25 11 38 1
4947 26 12 23 ar
4948 27 12 13 1
4949 28 13 14 2
4950 29 13 15 1
4951 30 15 20 ar
4952 31 15 16 ar
4953 32 16 17 ar
4954 33 16 39 1
4955 34 17 18 ar
4956 35 17 40 1
4957 36 18 19 ar
4958 37 18 41 1
4959 38 19 20 ar
4960 39 19 42 1
4961 40 20 21 1
4962 41 21 22 2
4963 42 21 23 1
4964 43 23 24 ar
4965 44 24 25 1
4966 45 25 43 1
4967 46 25 44 1
4968########## Name: CHEMBL260615
4969########## Protonation: none
4970########## SMILES: N#CC1=C(C2=CC=CC=C2)N=C(C2=CC=CC=C2)N=C1N
4971########## Long Name: NO_LONG_NAME
4972########## FlexRecCode: 1
4973########## Number: 49
4974########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL260615_0.db2.gz
4975########## Rank: 1
4976########## Setnum: 1
4977########## Matchnum: 6169
4978########## Cloud: 1
4979########## Electrostatic: -0.917485
4980########## Gist: 0.000000
4981########## Van der Waals: -28.384039
4982########## Ligand Polar Desolv: 1.294022
4983########## Ligand Apolar Desolv: -1.623190
4984########## Internal Energy: 0.000000
4985########## Receptor Energy: 0.000000
4986########## Receptor Desolvation: 0.000000
4987########## Receptor Hydrophobic: 0.000000
4988########## Total Energy: -29.630692
4989########## Ligand Charge: 0.000000
4990########## Arbitrary: +999.9990
4991########## Ligand Energy: 0.000000
4992
4993@<TRIPOS>MOLECULE
4994 CHEMBL260615 none
4995 33 35 0 0 0
4996
4997
4998
4999@<TRIPOS>ATOM
5000 1 N1 30.7950 33.4124 63.3814 N.1 1 LIG1 -0.4063
5001 2 C1 31.1545 34.0322 62.4999 C.1 1 LIG1 0.2633
5002 3 C2 31.6076 34.8135 61.3887 C.ar 1 LIG1 -0.2118
5003 4 C3 31.8979 36.1848 61.5367 C.ar 1 LIG1 0.3135
5004 5 C4 31.7403 36.8508 62.8504 C.ar 1 LIG1 -0.0720
5005 6 C5 30.5214 37.4319 63.1990 C.ar 1 LIG1 -0.0888
5006 7 C6 30.3806 38.0503 64.4243 C.ar 1 LIG1 -0.1206
5007 8 C7 31.4455 38.0947 65.3063 C.ar 1 LIG1 -0.0944
5008 9 C8 32.6571 37.5200 64.9663 C.ar 1 LIG1 -0.1249
5009 10 C9 32.8086 36.8940 63.7459 C.ar 1 LIG1 -0.0641
5010 11 N2 32.3159 36.8705 60.4768 N.ar 1 LIG1 -0.5418
5011 12 C10 32.4602 36.2831 59.2975 C.ar 1 LIG1 0.4415
5012 13 C11 32.9292 37.0913 58.1469 C.ar 1 LIG1 -0.0612
5013 14 C12 33.0844 36.5005 56.8935 C.ar 1 LIG1 -0.0611
5014 15 C13 33.5209 37.2580 55.8260 C.ar 1 LIG1 -0.1332
5015 16 C14 33.8049 38.6010 55.9975 C.ar 1 LIG1 -0.0909
5016 17 C15 33.6533 39.1926 57.2388 C.ar 1 LIG1 -0.1341
5017 18 C16 33.2114 38.4467 58.3124 C.ar 1 LIG1 -0.0624
5018 19 N3 32.1992 34.9957 59.1130 N.ar 1 LIG1 -0.5725
5019 20 C17 31.7823 34.2319 60.1152 C.ar 1 LIG1 0.4965
5020 21 N4 31.5135 32.8930 59.9125 N.pl3 1 LIG1 -0.8188
5021 22 H1 29.6895 37.3983 62.5111 H 1 LIG1 0.1230
5022 23 H2 29.4373 38.5010 64.6953 H 1 LIG1 0.1295
5023 24 H3 31.3305 38.5802 66.2643 H 1 LIG1 0.1290
5024 25 H4 33.4849 37.5580 65.6589 H 1 LIG1 0.1318
5025 26 H5 33.7548 36.4455 63.4817 H 1 LIG1 0.1355
5026 27 H6 32.8637 35.4518 56.7586 H 1 LIG1 0.1397
5027 28 H7 33.6415 36.8014 54.8547 H 1 LIG1 0.1299
5028 29 H8 34.1466 39.1899 55.1592 H 1 LIG1 0.1267
5029 30 H9 33.8768 40.2415 57.3669 H 1 LIG1 0.1292
5030 31 H10 33.0935 38.9096 59.2810 H 1 LIG1 0.1376
5031 32 H11 31.2018 32.3440 60.6488 H 1 LIG1 0.4171
5032 33 H12 31.6364 32.5014 59.0336 H 1 LIG1 0.4154
5033@<TRIPOS>BOND
5034 1 1 2 3
5035 2 2 3 1
5036 3 3 20 ar
5037 4 3 4 ar
5038 5 4 5 1
5039 6 4 11 ar
5040 7 5 10 ar
5041 8 5 6 ar
5042 9 6 7 ar
5043 10 6 22 1
5044 11 7 8 ar
5045 12 7 23 1
5046 13 8 9 ar
5047 14 8 24 1
5048 15 9 10 ar
5049 16 9 25 1
5050 17 10 26 1
5051 18 11 12 ar
5052 19 12 13 1
5053 20 12 19 ar
5054 21 13 18 ar
5055 22 13 14 ar
5056 23 14 15 ar
5057 24 14 27 1
5058 25 15 16 ar
5059 26 15 28 1
5060 27 16 17 ar
5061 28 16 29 1
5062 29 17 18 ar
5063 30 17 30 1
5064 31 18 31 1
5065 32 19 20 ar
5066 33 20 21 1
5067 34 21 32 1
5068 35 21 33 1
5069########## Name: CHEMBL256382
5070########## Protonation: none
5071########## SMILES: COC1=CC=C(CC(=O)NC2=CC(C3=NC=CS3)=NC(C3=CC=CC=N3)=N2)C=C1
5072########## Long Name: NO_LONG_NAME
5073########## FlexRecCode: 1
5074########## Number: 7
5075########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL256382_0.db2.gz
5076########## Rank: 1
5077########## Setnum: 102
5078########## Matchnum: 3870
5079########## Cloud: 1
5080########## Electrostatic: -3.472173
5081########## Gist: 0.000000
5082########## Van der Waals: -26.934120
5083########## Ligand Polar Desolv: 2.813595
5084########## Ligand Apolar Desolv: -1.049697
5085########## Internal Energy: 0.000000
5086########## Receptor Energy: 0.000000
5087########## Receptor Desolvation: 0.000000
5088########## Receptor Hydrophobic: 0.000000
5089########## Total Energy: -28.642395
5090########## Ligand Charge: 0.000000
5091########## Arbitrary: +999.9990
5092########## Ligand Energy: 0.000000
5093
5094@<TRIPOS>MOLECULE
5095 CHEMBL256382 none
5096 46 49 0 0 0
5097
5098
5099
5100@<TRIPOS>ATOM
5101 1 C1 21.3992 32.3026 64.2272 C.3 1 LIG1 0.0264
5102 2 O1 22.4222 31.8911 63.3184 O.3 1 LIG1 -0.3177
5103 3 C2 23.7075 31.9978 63.7468 C.ar 1 LIG1 0.1316
5104 4 C3 24.7509 31.6196 62.9144 C.ar 1 LIG1 -0.2067
5105 5 C4 26.0567 31.7295 63.3519 C.ar 1 LIG1 -0.0613
5106 6 C5 26.3240 32.2147 64.6188 C.ar 1 LIG1 -0.1126
5107 7 C6 27.7493 32.3329 65.0938 C.3 1 LIG1 -0.0923
5108 8 C7 28.2879 33.6933 64.7324 C.2 1 LIG1 0.5038
5109 9 O2 27.7515 34.6919 65.1635 O.2 1 LIG1 -0.4528
5110 10 N1 29.3656 33.8000 63.9303 N.am 1 LIG1 -0.6565
5111 11 C8 29.8629 35.0556 63.5968 C.ar 1 LIG1 0.4140
5112 12 C9 29.7335 36.1237 64.4821 C.ar 1 LIG1 -0.2138
5113 13 C10 30.2488 37.3654 64.1034 C.ar 1 LIG1 0.2613
5114 14 C11 30.1380 38.5306 65.0065 C.2 1 LIG1 0.0838
5115 15 N2 29.0245 39.0403 65.4492 N.2 1 LIG1 -0.4460
5116 16 C12 29.1172 40.0776 66.2452 C.2 1 LIG1 0.0346
5117 17 C13 30.3604 40.4977 66.5139 C.2 1 LIG1 -0.2497
5118 18 S1 31.4916 39.4478 65.6625 S.3 1 LIG1 0.1865
5119 19 N3 30.8425 37.4842 62.9156 N.ar 1 LIG1 -0.4925
5120 20 C14 30.9451 36.4442 62.1028 C.ar 1 LIG1 0.4046
5121 21 C15 31.6134 36.6181 60.7889 C.ar 1 LIG1 0.1634
5122 22 C16 32.1249 37.8634 60.4342 C.ar 1 LIG1 -0.1119
5123 23 C17 32.7459 38.0106 59.2047 C.ar 1 LIG1 -0.0850
5124 24 C18 32.8340 36.9057 58.3714 C.ar 1 LIG1 -0.1524
5125 25 C19 32.3032 35.6974 58.7886 C.ar 1 LIG1 0.0948
5126 26 N4 31.7229 35.5843 59.9649 N.ar 1 LIG1 -0.4409
5127 27 N5 30.4720 35.2507 62.4323 N.ar 1 LIG1 -0.4956
5128 28 C20 25.2857 32.5918 65.4505 C.ar 1 LIG1 -0.0620
5129 29 C21 23.9786 32.4887 65.0158 C.ar 1 LIG1 -0.1500
5130 30 H1 20.4230 32.1657 63.7617 H 1 LIG1 0.1013
5131 31 H2 21.4560 31.7024 65.1354 H 1 LIG1 0.0562
5132 32 H3 21.5381 33.3544 64.4775 H 1 LIG1 0.0561
5133 33 H4 24.5426 31.2399 61.9250 H 1 LIG1 0.1286
5134 34 H5 26.8693 31.4359 62.7041 H 1 LIG1 0.1229
5135 35 H6 27.7836 32.2042 66.1756 H 1 LIG1 0.1085
5136 36 H7 28.3563 31.5634 64.6169 H 1 LIG1 0.1080
5137 37 H8 29.7946 33.0012 63.5855 H 1 LIG1 0.4242
5138 38 H9 29.2466 35.9947 65.4375 H 1 LIG1 0.1627
5139 39 H10 28.2457 40.5635 66.6582 H 1 LIG1 0.1810
5140 40 H11 30.6242 41.3330 67.1457 H 1 LIG1 0.1846
5141 41 H12 32.0384 38.7030 61.1080 H 1 LIG1 0.1572
5142 42 H13 33.1519 38.9645 58.9018 H 1 LIG1 0.1410
5143 43 H14 33.3116 36.9873 57.4063 H 1 LIG1 0.1399
5144 44 H15 32.3699 34.8348 58.1422 H 1 LIG1 0.1630
5145 45 H16 25.4971 32.9707 66.4394 H 1 LIG1 0.1279
5146 46 H17 23.1680 32.7834 65.6657 H 1 LIG1 0.1317
5147@<TRIPOS>BOND
5148 1 1 2 1
5149 2 1 30 1
5150 3 1 31 1
5151 4 1 32 1
5152 5 2 3 1
5153 6 3 29 ar
5154 7 3 4 ar
5155 8 4 5 ar
5156 9 4 33 1
5157 10 5 6 ar
5158 11 5 34 1
5159 12 6 7 1
5160 13 6 28 ar
5161 14 7 8 1
5162 15 7 35 1
5163 16 7 36 1
5164 17 8 9 2
5165 18 8 10 am
5166 19 10 11 1
5167 20 10 37 1
5168 21 11 27 ar
5169 22 11 12 ar
5170 23 12 13 ar
5171 24 12 38 1
5172 25 13 14 1
5173 26 13 19 ar
5174 27 14 18 1
5175 28 14 15 2
5176 29 15 16 1
5177 30 16 17 2
5178 31 16 39 1
5179 32 17 18 1
5180 33 17 40 1
5181 34 19 20 ar
5182 35 20 21 1
5183 36 20 27 ar
5184 37 21 26 ar
5185 38 21 22 ar
5186 39 22 23 ar
5187 40 22 41 1
5188 41 23 24 ar
5189 42 23 42 1
5190 43 24 25 ar
5191 44 24 43 1
5192 45 25 26 ar
5193 46 25 44 1
5194 47 28 29 ar
5195 48 28 45 1
5196 49 29 46 1
5197########## Name: CHEMBL330982
5198########## Protonation: none
5199########## SMILES: N1N2C(N=C1C1=CC=CC=C1)=C1N=CN=C1N=C2C1=CC=CC=C1
5200########## Long Name: NO_LONG_NAME
5201########## FlexRecCode: 1
5202########## Number: 10
5203########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL330982_0.db2.gz
5204########## Rank: 1
5205########## Setnum: 1
5206########## Matchnum: 3713
5207########## Cloud: 1
5208########## Electrostatic: -2.944667
5209########## Gist: 0.000000
5210########## Van der Waals: -28.632633
5211########## Ligand Polar Desolv: 6.144393
5212########## Ligand Apolar Desolv: -3.002067
5213########## Internal Energy: 0.000000
5214########## Receptor Energy: 0.000000
5215########## Receptor Desolvation: 0.000000
5216########## Receptor Hydrophobic: 0.000000
5217########## Total Energy: -28.434975
5218########## Ligand Charge: 0.000000
5219########## Arbitrary: +999.9990
5220########## Ligand Energy: 0.000000
5221
5222@<TRIPOS>MOLECULE
5223 CHEMBL330982 none
5224 36 40 0 0 0
5225
5226
5227
5228@<TRIPOS>ATOM
5229 1 N1 34.0710 36.3790 54.8004 N.pl3 1 LIG1 -0.4775
5230 2 N2 33.4702 35.7815 55.9177 N.pl3 1 LIG1 -0.2894
5231 3 C1 33.1745 36.7987 56.7860 C.2 1 LIG1 0.4166
5232 4 N3 33.5693 37.9494 56.2354 N.2 1 LIG1 -0.4741
5233 5 C2 34.1065 37.7250 55.0520 C.2 1 LIG1 0.4379
5234 6 C3 34.6555 38.7545 54.1480 C.ar 1 LIG1 -0.0661
5235 7 C4 34.6383 40.0999 54.5239 C.ar 1 LIG1 -0.0820
5236 8 C5 35.1529 41.0566 53.6740 C.ar 1 LIG1 -0.1190
5237 9 C6 35.6855 40.6863 52.4515 C.ar 1 LIG1 -0.0748
5238 10 C7 35.7058 39.3556 52.0727 C.ar 1 LIG1 -0.1191
5239 11 C8 35.1999 38.3875 52.9147 C.ar 1 LIG1 -0.0425
5240 12 C9 32.5561 36.4726 58.0052 C.2 1 LIG1 -0.0203
5241 13 N4 32.1300 37.1700 59.0688 N.2 1 LIG1 -0.4951
5242 14 C10 31.6172 36.3254 59.9398 C.2 1 LIG1 0.2227
5243 15 N5 31.6931 35.0849 59.4797 N.2 1 LIG1 -0.5055
5244 16 C11 32.2690 35.1094 58.2772 C.2 1 LIG1 0.2160
5245 17 N6 32.5926 34.1709 57.3720 N.2 1 LIG1 -0.3691
5246 18 C12 33.1687 34.4893 56.2370 C.2 1 LIG1 0.3574
5247 19 C13 33.5033 33.4165 55.2767 C.ar 1 LIG1 -0.0539
5248 20 C14 34.3675 32.3859 55.6500 C.ar 1 LIG1 -0.1213
5249 21 C15 34.6751 31.3875 54.7489 C.ar 1 LIG1 -0.1101
5250 22 C16 34.1296 31.4067 53.4775 C.ar 1 LIG1 -0.0939
5251 23 C17 33.2724 32.4253 53.1012 C.ar 1 LIG1 -0.1097
5252 24 C18 32.9518 33.4266 53.9945 C.ar 1 LIG1 -0.0568
5253 25 H1 34.4001 35.9276 54.0072 H 1 LIG1 0.4626
5254 26 H2 34.2227 40.3903 55.4775 H 1 LIG1 0.1252
5255 27 H3 35.1400 42.0970 53.9632 H 1 LIG1 0.1390
5256 28 H4 36.0868 41.4397 51.7899 H 1 LIG1 0.1371
5257 29 H5 36.1229 39.0738 51.1171 H 1 LIG1 0.1417
5258 30 H6 35.2164 37.3493 52.6178 H 1 LIG1 0.1491
5259 31 H7 31.1953 36.6043 60.8940 H 1 LIG1 0.2091
5260 32 H8 34.7945 32.3702 56.6418 H 1 LIG1 0.1117
5261 33 H9 35.3437 30.5895 55.0365 H 1 LIG1 0.1356
5262 34 H10 34.3743 30.6231 52.7758 H 1 LIG1 0.1348
5263 35 H11 32.8499 32.4344 52.1073 H 1 LIG1 0.1389
5264 36 H12 32.2823 34.2211 53.6995 H 1 LIG1 0.1444
5265@<TRIPOS>BOND
5266 1 1 5 1
5267 2 1 2 1
5268 3 1 25 1
5269 4 2 18 1
5270 5 2 3 1
5271 6 3 4 1
5272 7 3 12 2
5273 8 4 5 2
5274 9 5 6 1
5275 10 6 11 ar
5276 11 6 7 ar
5277 12 7 8 ar
5278 13 7 26 1
5279 14 8 9 ar
5280 15 8 27 1
5281 16 9 10 ar
5282 17 9 28 1
5283 18 10 11 ar
5284 19 10 29 1
5285 20 11 30 1
5286 21 12 16 1
5287 22 12 13 1
5288 23 13 14 2
5289 24 14 15 1
5290 25 14 31 1
5291 26 15 16 2
5292 27 16 17 1
5293 28 17 18 2
5294 29 18 19 1
5295 30 19 24 ar
5296 31 19 20 ar
5297 32 20 21 ar
5298 33 20 32 1
5299 34 21 22 ar
5300 35 21 33 1
5301 36 22 23 ar
5302 37 22 34 1
5303 38 23 24 ar
5304 39 23 35 1
5305 40 24 36 1
5306########## Name: CHEMBL1222145
5307########## Protonation: none
5308########## SMILES: CCOC(=O)C1=C(C2=CC=CC=C2)N=C(NC(=O)C2=CC=CO2)S1
5309########## Long Name: NO_LONG_NAME
5310########## FlexRecCode: 1
5311########## Number: 6
5312########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL1222145_0.db2.gz
5313########## Rank: 1
5314########## Setnum: 58
5315########## Matchnum: 5764
5316########## Cloud: 1
5317########## Electrostatic: 1.385269
5318########## Gist: 0.000000
5319########## Van der Waals: -33.340885
5320########## Ligand Polar Desolv: 2.416072
5321########## Ligand Apolar Desolv: -1.928748
5322########## Internal Energy: 0.000000
5323########## Receptor Energy: 0.000000
5324########## Receptor Desolvation: 0.000000
5325########## Receptor Hydrophobic: 0.000000
5326########## Total Energy: -31.468292
5327########## Ligand Charge: 0.000000
5328########## Arbitrary: +999.9990
5329########## Ligand Energy: 0.000000
5330
5331@<TRIPOS>MOLECULE
5332 CHEMBL1222145 none
5333 38 40 0 0 0
5334
5335
5336
5337@<TRIPOS>ATOM
5338 1 C1 30.4622 37.7559 63.4667 C.3 1 LIG1 -0.1533
5339 2 C2 29.4999 37.2820 62.3755 C.3 1 LIG1 0.0636
5340 3 O1 30.2465 36.8612 61.2319 O.3 1 LIG1 -0.3539
5341 4 C3 31.0370 37.7833 60.6430 C.2 1 LIG1 0.5484
5342 5 O2 31.0899 38.9142 61.0897 O.2 1 LIG1 -0.4866
5343 6 C4 31.8042 37.4351 59.5057 C.2 1 LIG1 -0.3607
5344 7 C5 32.3123 36.1840 59.2179 C.2 1 LIG1 0.2464
5345 8 C6 32.1117 35.0057 60.0927 C.ar 1 LIG1 -0.0421
5346 9 C7 31.4654 33.8713 59.6019 C.ar 1 LIG1 -0.0444
5347 10 C8 31.2814 32.7768 60.4217 C.ar 1 LIG1 -0.1275
5348 11 C9 31.7367 32.8030 61.7280 C.ar 1 LIG1 -0.1000
5349 12 C10 32.3778 33.9255 62.2205 C.ar 1 LIG1 -0.1317
5350 13 C11 32.5735 35.0239 61.4087 C.ar 1 LIG1 -0.0769
5351 14 N1 32.9916 36.1384 58.0909 N.2 1 LIG1 -0.5056
5352 15 C12 33.0952 37.2415 57.4130 C.2 1 LIG1 0.2522
5353 16 N2 33.7717 37.3643 56.2140 N.am 1 LIG1 -0.6108
5354 17 C13 33.8210 38.5565 55.5870 C.2 1 LIG1 0.6101
5355 18 O3 33.2699 39.5246 56.0768 O.2 1 LIG1 -0.4779
5356 19 C14 34.5384 38.6867 54.3156 C.2 1 LIG1 -0.0957
5357 20 C15 35.1697 39.8097 53.8613 C.2 1 LIG1 -0.0896
5358 21 C16 35.7181 39.4864 52.6107 C.2 1 LIG1 -0.2269
5359 22 C17 35.4019 38.1968 52.3590 C.2 1 LIG1 0.0176
5360 23 O4 34.6962 37.7166 53.3911 O.3 1 LIG1 -0.1640
5361 24 S1 32.2762 38.5184 58.1989 S.3 1 LIG1 0.3525
5362 25 H1 29.8929 38.0768 64.3389 H 1 LIG1 0.0811
5363 26 H2 31.1253 36.9373 63.7467 H 1 LIG1 0.0672
5364 27 H3 31.0540 38.5908 63.0916 H 1 LIG1 0.0672
5365 28 H4 28.9084 36.4469 62.7505 H 1 LIG1 0.0695
5366 29 H5 28.8367 38.1003 62.0955 H 1 LIG1 0.0695
5367 30 H6 31.1094 33.8497 58.5825 H 1 LIG1 0.1193
5368 31 H7 30.7808 31.8979 60.0429 H 1 LIG1 0.1254
5369 32 H8 31.5906 31.9440 62.3659 H 1 LIG1 0.1240
5370 33 H9 32.7304 33.9403 63.2412 H 1 LIG1 0.1259
5371 34 H10 33.0745 35.8994 61.7942 H 1 LIG1 0.1242
5372 35 H11 34.2110 36.5926 55.8237 H 1 LIG1 0.4333
5373 36 H12 35.2340 40.7620 54.3667 H 1 LIG1 0.1679
5374 37 H13 36.2860 40.1445 51.9698 H 1 LIG1 0.1644
5375 38 H14 35.6770 37.6431 51.4736 H 1 LIG1 0.2179
5376@<TRIPOS>BOND
5377 1 1 2 1
5378 2 1 25 1
5379 3 1 26 1
5380 4 1 27 1
5381 5 2 3 1
5382 6 2 28 1
5383 7 2 29 1
5384 8 3 4 1
5385 9 4 5 2
5386 10 4 6 1
5387 11 6 24 1
5388 12 6 7 2
5389 13 7 8 1
5390 14 7 14 1
5391 15 8 13 ar
5392 16 8 9 ar
5393 17 9 10 ar
5394 18 9 30 1
5395 19 10 11 ar
5396 20 10 31 1
5397 21 11 12 ar
5398 22 11 32 1
5399 23 12 13 ar
5400 24 12 33 1
5401 25 13 34 1
5402 26 14 15 2
5403 27 15 16 1
5404 28 15 24 1
5405 29 16 17 am
5406 30 16 35 1
5407 31 17 18 2
5408 32 17 19 1
5409 33 19 23 1
5410 34 19 20 2
5411 35 20 21 1
5412 36 20 36 1
5413 37 21 22 2
5414 38 21 37 1
5415 39 22 23 1
5416 40 22 38 1
5417########## Name: CHEMBL122806
5418########## Protonation: none
5419########## SMILES: N#CC1=C(C2=CC=CC(O)=C2)C(C#N)=C(SCC2=NC=CN2)N=C1N
5420########## Long Name: NO_LONG_NAME
5421########## FlexRecCode: 1
5422########## Number: 46
5423########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL122806_0.db2.gz
5424########## Rank: 1
5425########## Setnum: 48
5426########## Matchnum: 2956
5427########## Cloud: 1
5428########## Electrostatic: -1.959335
5429########## Gist: 0.000000
5430########## Van der Waals: -29.690727
5431########## Ligand Polar Desolv: 2.940277
5432########## Ligand Apolar Desolv: -0.754436
5433########## Internal Energy: 0.000000
5434########## Receptor Energy: 0.000000
5435########## Receptor Desolvation: 0.000000
5436########## Receptor Hydrophobic: 0.000000
5437########## Total Energy: -29.464222
5438########## Ligand Charge: 0.000000
5439########## Arbitrary: +999.9990
5440########## Ligand Energy: 0.000000
5441
5442@<TRIPOS>MOLECULE
5443 CHEMBL122806 none
5444 37 39 0 0 0
5445
5446
5447
5448@<TRIPOS>ATOM
5449 1 N1 34.7321 38.4562 53.7165 N.1 1 LIG1 -0.3997
5450 2 C1 34.3222 38.1767 54.7384 C.1 1 LIG1 0.2569
5451 3 C2 33.8055 37.8242 56.0266 C.ar 1 LIG1 -0.1519
5452 4 C3 33.3862 36.5057 56.2929 C.ar 1 LIG1 0.1583
5453 5 C4 33.4692 35.4558 55.2534 C.ar 1 LIG1 -0.0706
5454 6 C5 32.3965 35.2424 54.3868 C.ar 1 LIG1 -0.0953
5455 7 C6 32.4773 34.2626 53.4182 C.ar 1 LIG1 -0.0981
5456 8 C7 33.6184 33.4909 53.3030 C.ar 1 LIG1 -0.1260
5457 9 C8 34.6908 33.6962 54.1610 C.ar 1 LIG1 0.1101
5458 10 O1 35.8105 32.9350 54.0430 O.3 1 LIG1 -0.4953
5459 11 C9 34.6221 34.6800 55.1328 C.ar 1 LIG1 -0.1140
5460 12 C10 32.8862 36.2159 57.5777 C.ar 1 LIG1 -0.1132
5461 13 C11 32.4461 34.8932 57.9055 C.1 1 LIG1 0.2542
5462 14 N2 32.0968 33.8440 58.1655 N.1 1 LIG1 -0.3864
5463 15 C12 32.8267 37.2469 58.5343 C.ar 1 LIG1 0.2373
5464 16 S1 32.2041 36.9016 60.1461 S.3 1 LIG1 0.0140
5465 17 C13 30.8032 38.0466 60.1937 C.3 1 LIG1 -0.0246
5466 18 C14 30.0984 37.9233 61.5202 C.2 1 LIG1 0.2000
5467 19 N3 29.6908 38.9178 62.2602 N.2 1 LIG1 -0.4653
5468 20 C15 29.1072 38.4352 63.3672 C.2 1 LIG1 -0.0245
5469 21 C16 29.1552 37.0904 63.3111 C.2 1 LIG1 -0.0375
5470 22 N4 29.7791 36.7652 62.1369 N.pl3 1 LIG1 -0.5585
5471 23 N5 33.2326 38.4729 58.2396 N.ar 1 LIG1 -0.5468
5472 24 C17 33.7139 38.7882 57.0481 C.ar 1 LIG1 0.4986
5473 25 N6 34.1219 40.0834 56.7998 N.pl3 1 LIG1 -0.8198
5474 26 H1 31.5034 35.8432 54.4743 H 1 LIG1 0.1330
5475 27 H2 31.6462 34.0981 52.7482 H 1 LIG1 0.1370
5476 28 H3 33.6760 32.7254 52.5433 H 1 LIG1 0.1355
5477 29 H4 36.5022 33.1510 54.6832 H 1 LIG1 0.3944
5478 30 H5 35.4555 34.8407 55.8006 H 1 LIG1 0.1339
5479 31 H6 31.1639 39.0675 60.0676 H 1 LIG1 0.1161
5480 32 H7 30.1085 37.8046 59.3894 H 1 LIG1 0.1325
5481 33 H8 28.6747 39.0221 64.1641 H 1 LIG1 0.1761
5482 34 H9 28.7714 36.4013 64.0487 H 1 LIG1 0.1833
5483 35 H10 29.9627 35.8700 61.8116 H 1 LIG1 0.4224
5484 36 H11 34.4688 40.3237 55.9263 H 1 LIG1 0.4174
5485 37 H12 34.0618 40.7533 57.4987 H 1 LIG1 0.4164
5486@<TRIPOS>BOND
5487 1 1 2 3
5488 2 2 3 1
5489 3 3 24 ar
5490 4 3 4 ar
5491 5 4 5 1
5492 6 4 12 ar
5493 7 5 11 ar
5494 8 5 6 ar
5495 9 6 7 ar
5496 10 6 26 1
5497 11 7 8 ar
5498 12 7 27 1
5499 13 8 9 ar
5500 14 8 28 1
5501 15 9 10 1
5502 16 9 11 ar
5503 17 10 29 1
5504 18 11 30 1
5505 19 12 13 1
5506 20 12 15 ar
5507 21 13 14 3
5508 22 15 16 1
5509 23 15 23 ar
5510 24 16 17 1
5511 25 17 18 1
5512 26 17 31 1
5513 27 17 32 1
5514 28 18 22 1
5515 29 18 19 2
5516 30 19 20 1
5517 31 20 21 2
5518 32 20 33 1
5519 33 21 22 1
5520 34 21 34 1
5521 35 22 35 1
5522 36 23 24 ar
5523 37 24 25 1
5524 38 25 36 1
5525 39 25 37 1
5526########## Name: CHEMBL124788
5527########## Protonation: none
5528########## SMILES: CCCCC1=NC2=NC=NC2=C2N=C(C3=CC=CC=C3Cl)NN21
5529########## Long Name: NO_LONG_NAME
5530########## FlexRecCode: 1
5531########## Number: 17
5532########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL124788_0.db2.gz
5533########## Rank: 1
5534########## Setnum: 71
5535########## Matchnum: 1209
5536########## Cloud: 1
5537########## Electrostatic: -9.773025
5538########## Gist: 0.000000
5539########## Van der Waals: -25.471603
5540########## Ligand Polar Desolv: 6.007413
5541########## Ligand Apolar Desolv: -2.145364
5542########## Internal Energy: 0.000000
5543########## Receptor Energy: 0.000000
5544########## Receptor Desolvation: 0.000000
5545########## Receptor Hydrophobic: 0.000000
5546########## Total Energy: -31.382580
5547########## Ligand Charge: 0.000000
5548########## Arbitrary: +999.9990
5549########## Ligand Energy: 0.000000
5550
5551@<TRIPOS>MOLECULE
5552 CHEMBL124788 none
5553 38 41 0 0 0
5554
5555
5556
5557@<TRIPOS>ATOM
5558 1 C1 32.5154 39.8584 67.8192 C.3 1 LIG1 -0.1543
5559 2 C2 31.9136 39.9960 66.4192 C.3 1 LIG1 -0.1250
5560 3 C3 31.8223 38.6157 65.7656 C.3 1 LIG1 -0.1049
5561 4 C4 31.2205 38.7532 64.3656 C.3 1 LIG1 -0.0650
5562 5 C5 31.1305 37.3937 63.7216 C.2 1 LIG1 0.3150
5563 6 N1 30.6685 36.3964 64.4200 N.2 1 LIG1 -0.3737
5564 7 C6 30.5668 35.1608 63.8936 C.2 1 LIG1 0.2158
5565 8 N2 30.1457 33.9829 64.3518 N.2 1 LIG1 -0.5081
5566 9 C7 30.2687 33.0825 63.3867 C.2 1 LIG1 0.2206
5567 10 N3 30.7620 33.6401 62.3004 N.2 1 LIG1 -0.4969
5568 11 C8 30.9707 34.9408 62.5521 C.2 1 LIG1 -0.0228
5569 12 C9 31.4655 36.0309 61.8159 C.2 1 LIG1 0.4097
5570 13 N4 31.9183 36.1667 60.5672 N.2 1 LIG1 -0.4547
5571 14 C10 32.2748 37.4176 60.3478 C.2 1 LIG1 0.4299
5572 15 C11 32.8210 37.9465 59.0836 C.ar 1 LIG1 -0.0597
5573 16 C12 33.1675 39.2959 58.9785 C.ar 1 LIG1 -0.0703
5574 17 C13 33.6774 39.7834 57.7936 C.ar 1 LIG1 -0.1166
5575 18 C14 33.8468 38.9400 56.7093 C.ar 1 LIG1 -0.0631
5576 19 C15 33.5060 37.6026 56.8044 C.ar 1 LIG1 -0.1130
5577 20 C16 33.0000 37.0983 57.9860 C.ar 1 LIG1 0.0196
5578 21 Cl1 32.5728 35.4199 58.1039 Cl 1 LIG1 -0.0017
5579 22 N5 32.0535 38.1446 61.4876 N.pl3 1 LIG1 -0.4762
5580 23 N6 31.5280 37.2518 62.4332 N.pl3 1 LIG1 -0.2927
5581 24 H1 32.5806 40.8417 68.2850 H 1 LIG1 0.0553
5582 25 H2 31.8819 39.2106 68.4250 H 1 LIG1 0.0569
5583 26 H3 33.5128 39.4248 67.7449 H 1 LIG1 0.0569
5584 27 H4 30.9163 40.4296 66.4935 H 1 LIG1 0.0618
5585 28 H5 32.5473 40.6437 65.8134 H 1 LIG1 0.0618
5586 29 H6 32.8195 38.1821 65.6913 H 1 LIG1 0.0792
5587 30 H7 31.1886 37.9679 66.3714 H 1 LIG1 0.0793
5588 31 H8 30.2232 39.1868 64.4398 H 1 LIG1 0.0946
5589 32 H9 31.8540 39.4010 63.7597 H 1 LIG1 0.0945
5590 33 H10 30.0027 32.0398 63.4784 H 1 LIG1 0.2070
5591 34 H11 33.0358 39.9558 59.8232 H 1 LIG1 0.1352
5592 35 H12 33.9452 40.8265 57.7113 H 1 LIG1 0.1453
5593 36 H13 34.2467 39.3281 55.7842 H 1 LIG1 0.1464
5594 37 H14 33.6406 36.9506 55.9540 H 1 LIG1 0.1509
5595 38 H15 32.2245 39.0909 61.6150 H 1 LIG1 0.4630
5596@<TRIPOS>BOND
5597 1 1 2 1
5598 2 1 24 1
5599 3 1 25 1
5600 4 1 26 1
5601 5 2 3 1
5602 6 2 27 1
5603 7 2 28 1
5604 8 3 4 1
5605 9 3 29 1
5606 10 3 30 1
5607 11 4 5 1
5608 12 4 31 1
5609 13 4 32 1
5610 14 5 23 1
5611 15 5 6 2
5612 16 6 7 1
5613 17 7 11 1
5614 18 7 8 2
5615 19 8 9 1
5616 20 9 10 2
5617 21 9 33 1
5618 22 10 11 1
5619 23 11 12 2
5620 24 12 23 1
5621 25 12 13 1
5622 26 13 14 2
5623 27 14 15 1
5624 28 14 22 1
5625 29 15 20 ar
5626 30 15 16 ar
5627 31 16 17 ar
5628 32 16 34 1
5629 33 17 18 ar
5630 34 17 35 1
5631 35 18 19 ar
5632 36 18 36 1
5633 37 19 20 ar
5634 38 19 37 1
5635 39 20 21 1
5636 40 22 23 1
5637 41 22 38 1
5638########## Name: CHEMBL360124
5639########## Protonation: none
5640########## SMILES: CC1=CC=C2CC3=C(C4=CC=CC=C4)N=C(N)N=C3C2=C1
5641########## Long Name: NO_LONG_NAME
5642########## FlexRecCode: 1
5643########## Number: 54
5644########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL360124_0.db2.gz
5645########## Rank: 1
5646########## Setnum: 1
5647########## Matchnum: 3208
5648########## Cloud: 1
5649########## Electrostatic: -1.095161
5650########## Gist: 0.000000
5651########## Van der Waals: -29.059364
5652########## Ligand Polar Desolv: 2.408002
5653########## Ligand Apolar Desolv: -2.177897
5654########## Internal Energy: 0.000000
5655########## Receptor Energy: 0.000000
5656########## Receptor Desolvation: 0.000000
5657########## Receptor Hydrophobic: 0.000000
5658########## Total Energy: -29.924421
5659########## Ligand Charge: 0.000000
5660########## Arbitrary: +999.9990
5661########## Ligand Energy: 0.000000
5662
5663@<TRIPOS>MOLECULE
5664 CHEMBL360124 none
5665 36 39 0 0 0
5666
5667
5668
5669@<TRIPOS>ATOM
5670 1 C1 35.2416 36.3483 53.9219 C.3 1 LIG1 -0.1154
5671 2 C2 34.4817 36.7800 55.1497 C.ar 1 LIG1 -0.0930
5672 3 C3 34.4117 38.1212 55.4801 C.ar 1 LIG1 -0.0939
5673 4 C4 33.7148 38.5229 56.6063 C.ar 1 LIG1 -0.1023
5674 5 C5 33.0891 37.5869 57.4011 C.ar 1 LIG1 -0.0729
5675 6 C6 32.2718 37.7133 58.6642 C.3 1 LIG1 -0.0253
5676 7 C7 31.8704 36.3111 59.0402 C.ar 1 LIG1 -0.2497
5677 8 C8 31.1235 35.7823 60.0870 C.ar 1 LIG1 0.2828
5678 9 C9 30.5391 36.6695 61.1220 C.ar 1 LIG1 -0.0557
5679 10 C10 29.1599 36.6984 61.3208 C.ar 1 LIG1 -0.0932
5680 11 C11 28.6217 37.5257 62.2855 C.ar 1 LIG1 -0.1226
5681 12 C12 29.4483 38.3249 63.0545 C.ar 1 LIG1 -0.1028
5682 13 C13 30.8179 38.3001 62.8617 C.ar 1 LIG1 -0.1246
5683 14 C14 31.3676 37.4730 61.9034 C.ar 1 LIG1 -0.0741
5684 15 N1 30.9420 34.4621 60.1426 N.ar 1 LIG1 -0.5595
5685 16 C15 31.4628 33.6693 59.2192 C.ar 1 LIG1 0.5761
5686 17 N2 31.2516 32.3042 59.3114 N.pl3 1 LIG1 -0.8203
5687 18 N3 32.1787 34.1401 58.2099 N.ar 1 LIG1 -0.5626
5688 19 C16 32.4038 35.4486 58.0858 C.ar 1 LIG1 0.2574
5689 20 C17 33.1538 36.2333 57.0771 C.ar 1 LIG1 -0.0658
5690 21 C18 33.8543 35.8364 55.9362 C.ar 1 LIG1 -0.0657
5691 22 H1 35.6663 37.2239 53.4310 H 1 LIG1 0.0729
5692 23 H2 36.0436 35.6691 54.2111 H 1 LIG1 0.0696
5693 24 H3 34.5644 35.8397 53.2357 H 1 LIG1 0.0684
5694 25 H4 34.9019 38.8560 54.8586 H 1 LIG1 0.1317
5695 26 H5 33.6617 39.5707 56.8627 H 1 LIG1 0.1317
5696 27 H6 32.8730 38.1573 59.4577 H 1 LIG1 0.1024
5697 28 H7 31.3858 38.3206 58.4791 H 1 LIG1 0.1039
5698 29 H8 28.5135 36.0752 60.7207 H 1 LIG1 0.1288
5699 30 H9 27.5531 37.5493 62.4402 H 1 LIG1 0.1291
5700 31 H10 29.0228 38.9709 63.8082 H 1 LIG1 0.1263
5701 32 H11 31.4585 38.9266 63.4647 H 1 LIG1 0.1279
5702 33 H12 32.4370 37.4543 61.7539 H 1 LIG1 0.1294
5703 34 H13 30.7292 31.9428 60.0444 H 1 LIG1 0.4161
5704 35 H14 31.6262 31.7093 58.6432 H 1 LIG1 0.4154
5705 36 H15 33.9077 34.7907 55.6718 H 1 LIG1 0.1294
5706@<TRIPOS>BOND
5707 1 1 2 1
5708 2 1 22 1
5709 3 1 23 1
5710 4 1 24 1
5711 5 2 21 ar
5712 6 2 3 ar
5713 7 3 4 ar
5714 8 3 25 1
5715 9 4 5 ar
5716 10 4 26 1
5717 11 5 20 ar
5718 12 5 6 1
5719 13 6 7 1
5720 14 6 27 1
5721 15 6 28 1
5722 16 7 19 ar
5723 17 7 8 ar
5724 18 8 9 1
5725 19 8 15 ar
5726 20 9 14 ar
5727 21 9 10 ar
5728 22 10 11 ar
5729 23 10 29 1
5730 24 11 12 ar
5731 25 11 30 1
5732 26 12 13 ar
5733 27 12 31 1
5734 28 13 14 ar
5735 29 13 32 1
5736 30 14 33 1
5737 31 15 16 ar
5738 32 16 17 1
5739 33 16 18 ar
5740 34 17 34 1
5741 35 17 35 1
5742 36 18 19 ar
5743 37 19 20 1
5744 38 20 21 ar
5745 39 21 36 1
5746########## Name: CHEMBL507754
5747########## Protonation: none
5748########## SMILES: CCCN1C2=C(NC(C3=CC=C(S(C)(=O)=O)C=C3)C2=O)C(=O)N(CCC)C1=O
5749########## Long Name: NO_LONG_NAME
5750########## FlexRecCode: 1
5751########## Number: 61
5752########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL507754_0.db2.gz
5753########## Rank: 1
5754########## Setnum: 77
5755########## Matchnum: 2162
5756########## Cloud: 1
5757########## Electrostatic: -1.482313
5758########## Gist: 0.000000
5759########## Van der Waals: -20.260296
5760########## Ligand Polar Desolv: 1.172365
5761########## Ligand Apolar Desolv: -0.684841
5762########## Internal Energy: 0.000000
5763########## Receptor Energy: 0.000000
5764########## Receptor Desolvation: 0.000000
5765########## Receptor Hydrophobic: 0.000000
5766########## Total Energy: -21.255085
5767########## Ligand Charge: 0.000000
5768########## Arbitrary: +999.9990
5769########## Ligand Energy: 0.000000
5770
5771@<TRIPOS>MOLECULE
5772 CHEMBL507754 none
5773 51 53 0 0 0
5774
5775
5776
5777@<TRIPOS>ATOM
5778 1 C1 29.9104 34.3383 65.8098 C.3 1 LIG1 -0.1480
5779 2 C2 30.2606 35.2284 67.0041 C.3 1 LIG1 -0.1360
5780 3 C3 31.2695 36.2929 66.5680 C.3 1 LIG1 0.1151
5781 4 N1 30.6853 37.1120 65.5030 N.am 1 LIG1 -0.5026
5782 5 C4 29.9726 38.2586 65.8354 C.2 1 LIG1 -0.0529
5783 6 C5 29.4285 39.0223 64.8426 C.2 1 LIG1 0.1203
5784 7 N2 28.7588 40.1174 65.3486 N.pl3 1 LIG1 -0.6763
5785 8 C6 28.8530 40.1012 66.8131 C.3 1 LIG1 0.1379
5786 9 C7 27.4795 40.0052 67.4260 C.ar 1 LIG1 -0.0500
5787 10 C8 26.5407 40.9886 67.1759 C.ar 1 LIG1 -0.1170
5788 11 C9 25.2810 40.9006 67.7381 C.ar 1 LIG1 -0.0208
5789 12 C10 24.9601 39.8287 68.5506 C.ar 1 LIG1 -0.6501
5790 13 S1 23.3542 39.7169 69.2668 S.o2 1 LIG1 2.4990
5791 14 C11 22.3775 38.7943 68.0485 C.3 1 LIG1 -0.6485
5792 15 O1 23.5484 38.9406 70.4416 O.2 1 LIG1 -0.9332
5793 16 O2 22.9105 41.0645 69.3450 O.2 1 LIG1 -0.9336
5794 17 C12 25.8983 38.8448 68.7991 C.ar 1 LIG1 -0.0200
5795 18 C13 27.1568 38.9309 68.2338 C.ar 1 LIG1 -0.1129
5796 19 C14 29.6618 38.8624 67.1359 C.2 1 LIG1 0.4176
5797 20 O3 29.9836 38.4566 68.2334 O.2 1 LIG1 -0.4071
5798 21 C15 29.6289 38.5816 63.4413 C.2 1 LIG1 0.5638
5799 22 O4 29.1662 39.2248 62.5191 O.2 1 LIG1 -0.4829
5800 23 N3 30.3329 37.4566 63.2067 N.am 1 LIG1 -0.5412
5801 24 C16 30.5407 37.0072 61.8279 C.3 1 LIG1 0.1109
5802 25 C17 31.8280 37.6255 61.2786 C.3 1 LIG1 -0.1379
5803 26 C18 32.0450 37.1562 59.8387 C.3 1 LIG1 -0.1478
5804 27 C19 30.8518 36.7457 64.2219 C.2 1 LIG1 0.6927
5805 28 O5 31.4815 35.7353 63.9739 O.2 1 LIG1 -0.5341
5806 29 H1 29.1917 33.5799 66.1204 H 1 LIG1 0.0609
5807 30 H2 29.4761 34.9478 65.0175 H 1 LIG1 0.0592
5808 31 H3 30.8140 33.8531 65.4410 H 1 LIG1 0.0591
5809 32 H4 29.3570 35.7136 67.3729 H 1 LIG1 0.0642
5810 33 H5 30.6952 34.6189 67.7964 H 1 LIG1 0.0685
5811 34 H6 31.5191 36.9272 67.4187 H 1 LIG1 0.1006
5812 35 H7 32.1731 35.8078 66.1989 H 1 LIG1 0.0981
5813 36 H8 28.2998 40.7899 64.8214 H 1 LIG1 0.4385
5814 37 H9 29.3653 40.9945 67.1702 H 1 LIG1 0.1456
5815 38 H10 26.7917 41.8259 66.5416 H 1 LIG1 0.1327
5816 39 H11 24.5478 41.6692 67.5435 H 1 LIG1 0.1473
5817 40 H12 21.3575 38.6767 68.4143 H 1 LIG1 0.1335
5818 41 H13 22.3647 39.3400 67.1050 H 1 LIG1 0.1352
5819 42 H14 22.8236 37.8117 67.8941 H 1 LIG1 0.1327
5820 43 H15 25.6472 38.0073 69.4332 H 1 LIG1 0.1497
5821 44 H16 27.8899 38.1621 68.4283 H 1 LIG1 0.1414
5822 45 H17 30.6224 35.9206 61.8084 H 1 LIG1 0.1061
5823 46 H18 29.6966 37.3193 61.2130 H 1 LIG1 0.1026
5824 47 H19 31.7462 38.7122 61.2982 H 1 LIG1 0.0673
5825 48 H20 32.6721 37.3135 61.8936 H 1 LIG1 0.0703
5826 49 H21 32.9621 37.5966 59.4472 H 1 LIG1 0.0624
5827 50 H22 32.1267 36.0694 59.8191 H 1 LIG1 0.0604
5828 51 H23 31.2009 37.4681 59.2237 H 1 LIG1 0.0593
5829@<TRIPOS>BOND
5830 1 1 2 1
5831 2 1 29 1
5832 3 1 30 1
5833 4 1 31 1
5834 5 2 3 1
5835 6 2 32 1
5836 7 2 33 1
5837 8 3 4 1
5838 9 3 34 1
5839 10 3 35 1
5840 11 4 27 am
5841 12 4 5 1
5842 13 5 19 1
5843 14 5 6 2
5844 15 6 7 1
5845 16 6 21 1
5846 17 7 8 1
5847 18 7 36 1
5848 19 8 9 1
5849 20 8 19 1
5850 21 8 37 1
5851 22 9 18 ar
5852 23 9 10 ar
5853 24 10 11 ar
5854 25 10 38 1
5855 26 11 12 ar
5856 27 11 39 1
5857 28 12 13 1
5858 29 12 17 ar
5859 30 13 14 1
5860 31 13 15 2
5861 32 13 16 2
5862 33 14 40 1
5863 34 14 41 1
5864 35 14 42 1
5865 36 17 18 ar
5866 37 17 43 1
5867 38 18 44 1
5868 39 19 20 2
5869 40 21 22 2
5870 41 21 23 am
5871 42 23 24 1
5872 43 23 27 am
5873 44 24 25 1
5874 45 24 45 1
5875 46 24 46 1
5876 47 25 26 1
5877 48 25 47 1
5878 49 25 48 1
5879 50 26 49 1
5880 51 26 50 1
5881 52 26 51 1
5882 53 27 28 2
5883########## Name: CHEMBL608029
5884########## Protonation: none
5885########## SMILES: CCCCC#CC1=NC(N)=C2N=CN(C3O[C@H](C(=O)NC4CC4)[C@@H](O)[C@H]3O)C2=N1
5886########## Long Name: NO_LONG_NAME
5887########## FlexRecCode: 1
5888########## Number: 33
5889########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL608029_0.db2.gz
5890########## Rank: 1
5891########## Setnum: 218
5892########## Matchnum: 1316
5893########## Cloud: 1
5894########## Electrostatic: -3.519537
5895########## Gist: 0.000000
5896########## Van der Waals: -25.503340
5897########## Ligand Polar Desolv: 2.579840
5898########## Ligand Apolar Desolv: -0.793837
5899########## Internal Energy: 0.000000
5900########## Receptor Energy: 0.000000
5901########## Receptor Desolvation: 0.000000
5902########## Receptor Hydrophobic: 0.000000
5903########## Total Energy: -27.236874
5904########## Ligand Charge: 0.000000
5905########## Arbitrary: +999.9990
5906########## Ligand Energy: 0.000000
5907
5908@<TRIPOS>MOLECULE
5909 CHEMBL608029 none
5910 53 56 0 0 0
5911
5912
5913
5914@<TRIPOS>ATOM
5915 1 C1 34.7636 36.4813 53.3748 C.3 1 LIG1 -0.1547
5916 2 C2 34.3788 37.5891 54.3576 C.3 1 LIG1 -0.1252
5917 3 C3 33.8507 36.9633 55.6500 C.3 1 LIG1 -0.1179
5918 4 C4 33.4660 38.0710 56.6329 C.3 1 LIG1 -0.0120
5919 5 C5 32.9579 37.4690 57.8763 C.1 1 LIG1 -0.0872
5920 6 C6 32.5526 36.9888 58.8680 C.1 1 LIG1 -0.1279
5921 7 C7 32.0582 36.4031 60.0777 C.ar 1 LIG1 0.4999
5922 8 N1 32.0099 35.0776 60.1770 N.ar 1 LIG1 -0.5743
5923 9 C8 31.5602 34.4887 61.2777 C.ar 1 LIG1 0.5141
5924 10 N2 31.5140 33.1088 61.3725 N.pl3 1 LIG1 -0.8157
5925 11 C9 31.1320 35.2969 62.3466 C.ar 1 LIG1 -0.1032
5926 12 N3 30.6304 35.0526 63.5804 N.2 1 LIG1 -0.4573
5927 13 C10 30.3928 36.1814 64.1836 C.2 1 LIG1 0.2652
5928 14 N4 30.7283 37.2237 63.3713 N.pl3 1 LIG1 -0.4652
5929 15 C11 30.6070 38.6477 63.6932 C.3 1 LIG1 0.3072
5930 16 O1 29.2425 38.9607 64.0192 O.3 1 LIG1 -0.3123
5931 17 C12 29.1133 38.8411 65.4522 C.3 1 LIG1 0.0165
5932 18 H1 29.0310 37.7941 65.7442 H 1 LIG1 0.1145
5933 19 C13 27.9230 39.6229 65.9449 C.2 1 LIG1 0.5225
5934 20 O2 27.2018 40.1925 65.1534 O.2 1 LIG1 -0.4993
5935 21 N5 27.6597 39.6892 67.2650 N.am 1 LIG1 -0.6987
5936 22 C14 26.5026 40.4493 67.7439 C.3 1 LIG1 0.0743
5937 23 C15 26.1989 40.4042 69.2427 C.3 1 LIG1 -0.1889
5938 24 C16 26.7752 41.6758 68.6170 C.3 1 LIG1 -0.1851
5939 25 C17 30.4327 39.4545 65.9864 C.3 1 LIG1 0.0529
5940 26 H2 30.3740 40.5426 66.0103 H 1 LIG1 0.0981
5941 27 O3 30.7498 38.9348 67.2794 O.3 1 LIG1 -0.5363
5942 28 C18 31.4616 38.9798 64.9317 C.3 1 LIG1 0.0814
5943 29 H3 32.1699 39.7763 64.7042 H 1 LIG1 0.1043
5944 30 O4 32.1507 37.8161 65.3936 O.3 1 LIG1 -0.5305
5945 31 C19 31.2012 36.6936 62.1967 C.ar 1 LIG1 0.3279
5946 32 N6 31.6691 37.2005 61.0632 N.ar 1 LIG1 -0.5386
5947 33 H4 35.1399 36.9271 52.4540 H 1 LIG1 0.0551
5948 34 H5 35.5377 35.8551 53.8181 H 1 LIG1 0.0542
5949 35 H6 33.8872 35.8727 53.1521 H 1 LIG1 0.0547
5950 36 H7 35.2553 38.1978 54.5802 H 1 LIG1 0.0643
5951 37 H8 33.6046 38.2153 53.9143 H 1 LIG1 0.0648
5952 38 H9 32.9743 36.3546 55.4274 H 1 LIG1 0.0697
5953 39 H10 34.6250 36.3371 56.0933 H 1 LIG1 0.0679
5954 40 H11 34.3424 38.6796 56.8556 H 1 LIG1 0.0945
5955 41 H12 32.6918 38.6973 56.1896 H 1 LIG1 0.0957
5956 42 H13 31.8122 32.5613 60.6293 H 1 LIG1 0.4113
5957 43 H14 31.1833 32.6890 62.1820 H 1 LIG1 0.4204
5958 44 H15 29.9892 36.2781 65.1806 H 1 LIG1 0.2124
5959 45 H16 30.9348 39.2485 62.8448 H 1 LIG1 0.1531
5960 46 H17 28.2365 39.2336 67.8980 H 1 LIG1 0.3994
5961 47 H18 25.6554 40.4968 67.0596 H 1 LIG1 0.1419
5962 48 H19 25.1517 40.4219 69.5449 H 1 LIG1 0.1064
5963 49 H20 26.8601 39.8090 69.8725 H 1 LIG1 0.0998
5964 50 H21 27.8155 41.9173 68.8350 H 1 LIG1 0.0995
5965 51 H22 26.1071 42.5302 68.5073 H 1 LIG1 0.1076
5966 52 H23 31.5672 39.2887 67.6558 H 1 LIG1 0.3840
5967 53 H24 32.7037 37.9694 66.1719 H 1 LIG1 0.3943
5968@<TRIPOS>BOND
5969 1 1 2 1
5970 2 1 33 1
5971 3 1 34 1
5972 4 1 35 1
5973 5 2 3 1
5974 6 2 36 1
5975 7 2 37 1
5976 8 3 4 1
5977 9 3 38 1
5978 10 3 39 1
5979 11 4 5 1
5980 12 4 40 1
5981 13 4 41 1
5982 14 5 6 3
5983 15 6 7 1
5984 16 7 32 ar
5985 17 7 8 ar
5986 18 8 9 ar
5987 19 9 10 1
5988 20 9 11 ar
5989 21 10 42 1
5990 22 10 43 1
5991 23 11 31 ar
5992 24 11 12 1
5993 25 12 13 2
5994 26 13 14 1
5995 27 13 44 1
5996 28 14 15 1
5997 29 14 31 1
5998 30 15 28 1
5999 31 15 16 1
6000 32 15 45 1
6001 33 16 17 1
6002 34 17 18 1
6003 35 17 19 1
6004 36 17 25 1
6005 37 19 20 2
6006 38 19 21 am
6007 39 21 22 1
6008 40 21 46 1
6009 41 22 24 1
6010 42 22 23 1
6011 43 22 47 1
6012 44 23 24 1
6013 45 23 48 1
6014 46 23 49 1
6015 47 24 50 1
6016 48 24 51 1
6017 49 25 26 1
6018 50 25 27 1
6019 51 25 28 1
6020 52 27 52 1
6021 53 28 29 1
6022 54 28 30 1
6023 55 30 53 1
6024 56 31 32 ar
6025########## Name: CHEMBL178589
6026########## Protonation: none
6027########## SMILES: NC1=NC(C2=CC=CN=C2)=CC2=NC(C3=CC=CO3)=NN21
6028########## Long Name: NO_LONG_NAME
6029########## FlexRecCode: 1
6030########## Number: 43
6031########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL178589_0.db2.gz
6032########## Rank: 1
6033########## Setnum: 9
6034########## Matchnum: 3118
6035########## Cloud: 1
6036########## Electrostatic: -7.234986
6037########## Gist: 0.000000
6038########## Van der Waals: -30.421698
6039########## Ligand Polar Desolv: 3.306965
6040########## Ligand Apolar Desolv: -1.832334
6041########## Internal Energy: 0.000000
6042########## Receptor Energy: 0.000000
6043########## Receptor Desolvation: 0.000000
6044########## Receptor Hydrophobic: 0.000000
6045########## Total Energy: -36.182053
6046########## Ligand Charge: 0.000000
6047########## Arbitrary: +999.9990
6048########## Ligand Energy: 0.000000
6049
6050@<TRIPOS>MOLECULE
6051 CHEMBL178589 none
6052 31 34 0 0 0
6053
6054
6055
6056@<TRIPOS>ATOM
6057 1 N1 33.4787 40.4618 58.8740 N.pl3 1 LIG1 -0.8062
6058 2 C1 33.3626 39.1990 58.3414 C.2 1 LIG1 0.6566
6059 3 N2 32.8903 38.2258 59.0862 N.2 1 LIG1 -0.5521
6060 4 C2 32.7580 36.9770 58.6126 C.2 1 LIG1 0.2544
6061 5 C3 32.2206 35.9077 59.4868 C.ar 1 LIG1 -0.1103
6062 6 C4 32.0829 34.6009 59.0086 C.ar 1 LIG1 -0.0275
6063 7 C5 31.5764 33.6385 59.8651 C.ar 1 LIG1 -0.1783
6064 8 C6 31.2263 33.9967 61.1542 C.ar 1 LIG1 0.1172
6065 9 N3 31.3675 35.2382 61.5776 N.ar 1 LIG1 -0.4832
6066 10 C7 31.8497 36.1868 60.8017 C.ar 1 LIG1 0.1345
6067 11 C8 33.1216 36.6863 57.3101 C.2 1 LIG1 -0.2138
6068 12 C9 33.6280 37.7252 56.5083 C.2 1 LIG1 0.3540
6069 13 N4 34.0571 37.7882 55.2575 N.2 1 LIG1 -0.5210
6070 14 C10 34.4398 39.0380 54.9777 C.2 1 LIG1 0.3554
6071 15 C11 34.9761 39.4969 53.6791 C.2 1 LIG1 0.0346
6072 16 C12 35.6813 38.7418 52.7957 C.2 1 LIG1 -0.1252
6073 17 C13 35.9888 39.5767 51.7031 C.2 1 LIG1 -0.2193
6074 18 C14 35.4614 40.7875 51.9709 C.2 1 LIG1 -0.0067
6075 19 O1 34.8459 40.7342 53.1628 O.3 1 LIG1 -0.1607
6076 20 N5 34.2636 39.7991 56.0429 N.2 1 LIG1 -0.3198
6077 21 N6 33.7342 38.9811 57.0494 N.pl3 1 LIG1 -0.3618
6078 22 H1 33.8209 41.1881 58.3296 H 1 LIG1 0.4252
6079 23 H2 33.2147 40.6269 59.7926 H 1 LIG1 0.4299
6080 24 H3 32.3640 34.3491 57.9967 H 1 LIG1 0.1478
6081 25 H4 31.4557 32.6189 59.5301 H 1 LIG1 0.1427
6082 26 H5 30.8306 33.2483 61.8247 H 1 LIG1 0.1620
6083 27 H6 31.9507 37.1916 61.1845 H 1 LIG1 0.1650
6084 28 H7 33.0196 35.6851 56.9181 H 1 LIG1 0.1690
6085 29 H8 35.9538 37.7029 52.9095 H 1 LIG1 0.1637
6086 30 H9 36.5426 39.2988 50.8185 H 1 LIG1 0.1601
6087 31 H10 35.5204 41.6555 51.3309 H 1 LIG1 0.2139
6088@<TRIPOS>BOND
6089 1 1 2 1
6090 2 1 22 1
6091 3 1 23 1
6092 4 2 21 1
6093 5 2 3 2
6094 6 3 4 1
6095 7 4 5 1
6096 8 4 11 2
6097 9 5 10 ar
6098 10 5 6 ar
6099 11 6 7 ar
6100 12 6 24 1
6101 13 7 8 ar
6102 14 7 25 1
6103 15 8 9 ar
6104 16 8 26 1
6105 17 9 10 ar
6106 18 10 27 1
6107 19 11 12 1
6108 20 11 28 1
6109 21 12 21 1
6110 22 12 13 2
6111 23 13 14 1
6112 24 14 15 1
6113 25 14 20 2
6114 26 15 19 1
6115 27 15 16 2
6116 28 16 17 1
6117 29 16 29 1
6118 30 17 18 2
6119 31 17 30 1
6120 32 18 19 1
6121 33 18 31 1
6122 34 20 21 1
6123########## Name: CHEMBL325237
6124########## Protonation: none
6125########## SMILES: NC1=CC(C(=O)N2CCSCC2)=CC2=NC(C3=CC=C(Br)O3)=NN21
6126########## Long Name: NO_LONG_NAME
6127########## FlexRecCode: 1
6128########## Number: 21
6129########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL325237_0.db2.gz
6130########## Rank: 1
6131########## Setnum: 23
6132########## Matchnum: 3891
6133########## Cloud: 1
6134########## Electrostatic: -1.325627
6135########## Gist: 0.000000
6136########## Van der Waals: -30.747492
6137########## Ligand Polar Desolv: 2.242725
6138########## Ligand Apolar Desolv: -1.372519
6139########## Internal Energy: 0.000000
6140########## Receptor Energy: 0.000000
6141########## Receptor Desolvation: 0.000000
6142########## Receptor Hydrophobic: 0.000000
6143########## Total Energy: -31.202913
6144########## Ligand Charge: 0.000000
6145########## Arbitrary: +999.9990
6146########## Ligand Energy: 0.000000
6147
6148@<TRIPOS>MOLECULE
6149 CHEMBL325237 none
6150 38 41 0 0 0
6151
6152
6153
6154@<TRIPOS>ATOM
6155 1 N1 30.5460 34.5059 59.2916 N.pl3 1 LIG1 -0.8415
6156 2 C1 31.0329 35.7744 59.5593 C.2 1 LIG1 0.4623
6157 3 C2 30.7008 36.3896 60.7262 C.2 1 LIG1 -0.2364
6158 4 C3 31.1926 37.6819 61.0065 C.2 1 LIG1 -0.0007
6159 5 C4 30.8376 38.3584 62.2725 C.2 1 LIG1 0.5691
6160 6 O1 30.2457 39.4198 62.2493 O.2 1 LIG1 -0.5092
6161 7 N2 31.1703 37.7980 63.4523 N.am 1 LIG1 -0.6075
6162 8 C5 30.3276 38.0288 64.6267 C.3 1 LIG1 0.1030
6163 9 C6 29.6941 36.7055 65.0695 C.3 1 LIG1 -0.1046
6164 10 S1 31.0179 35.5095 65.4162 S.3 1 LIG1 -0.2471
6165 11 C7 31.9666 35.5216 63.8662 C.3 1 LIG1 -0.1021
6166 12 C8 32.3671 36.9601 63.5440 C.3 1 LIG1 0.1086
6167 13 C9 32.0131 38.3107 60.0817 C.2 1 LIG1 -0.1404
6168 14 C10 32.3350 37.6456 58.8876 C.2 1 LIG1 0.3351
6169 15 N3 33.0788 37.9893 57.8417 N.2 1 LIG1 -0.5192
6170 16 C11 33.0761 37.0015 56.9457 C.2 1 LIG1 0.3459
6171 17 C12 33.7922 37.0182 55.6532 C.2 1 LIG1 0.0663
6172 18 C13 34.2858 35.9325 55.0009 C.2 1 LIG1 -0.1267
6173 19 C14 34.8857 36.4074 53.8180 C.2 1 LIG1 -0.1563
6174 20 C15 34.7301 37.7472 53.8066 C.2 1 LIG1 -0.0086
6175 21 Br1 35.3413 38.9171 52.4524 Br 1 LIG1 0.0668
6176 22 O2 34.0641 38.1116 54.9141 O.3 1 LIG1 -0.1443
6177 23 N4 32.3325 36.0046 57.3952 N.2 1 LIG1 -0.3224
6178 24 N5 31.8440 36.3904 58.6524 N.pl3 1 LIG1 -0.3171
6179 25 H1 30.7840 34.0598 58.4638 H 1 LIG1 0.4167
6180 26 H2 29.9703 34.0618 59.9337 H 1 LIG1 0.4241
6181 27 H3 30.0608 35.8890 61.4377 H 1 LIG1 0.1633
6182 28 H4 30.9363 38.4292 65.4374 H 1 LIG1 0.0944
6183 29 H5 29.5422 38.7416 64.3758 H 1 LIG1 0.0984
6184 30 H6 29.1026 36.8672 65.9705 H 1 LIG1 0.1204
6185 31 H7 29.0548 36.3225 64.2741 H 1 LIG1 0.0885
6186 32 H8 32.8609 34.9089 63.9804 H 1 LIG1 0.1214
6187 33 H9 31.3513 35.1260 63.0580 H 1 LIG1 0.0889
6188 34 H10 32.9013 36.9844 62.5941 H 1 LIG1 0.1099
6189 35 H11 33.0131 37.3429 64.3340 H 1 LIG1 0.0907
6190 36 H12 32.3994 39.3000 60.2774 H 1 LIG1 0.1647
6191 37 H13 34.2293 34.9044 55.3267 H 1 LIG1 0.1739
6192 38 H14 35.3777 35.8117 53.0634 H 1 LIG1 0.1718
6193@<TRIPOS>BOND
6194 1 1 2 1
6195 2 1 25 1
6196 3 1 26 1
6197 4 2 24 1
6198 5 2 3 2
6199 6 3 4 1
6200 7 3 27 1
6201 8 4 5 1
6202 9 4 13 2
6203 10 5 6 2
6204 11 5 7 am
6205 12 7 12 1
6206 13 7 8 1
6207 14 8 9 1
6208 15 8 28 1
6209 16 8 29 1
6210 17 9 10 1
6211 18 9 30 1
6212 19 9 31 1
6213 20 10 11 1
6214 21 11 12 1
6215 22 11 32 1
6216 23 11 33 1
6217 24 12 34 1
6218 25 12 35 1
6219 26 13 14 1
6220 27 13 36 1
6221 28 14 24 1
6222 29 14 15 2
6223 30 15 16 1
6224 31 16 17 1
6225 32 16 23 2
6226 33 17 22 1
6227 34 17 18 2
6228 35 18 19 1
6229 36 18 37 1
6230 37 19 20 2
6231 38 19 38 1
6232 39 20 21 1
6233 40 20 22 1
6234 41 23 24 1
6235########## Name: CHEMBL573589
6236########## Protonation: none
6237########## SMILES: CN1C=C2C(=N1)N=C(NC(=O)COC1=CC=CC=C1)N1N=C(N=C21)C1=CC=CO1
6238########## Long Name: NO_LONG_NAME
6239########## FlexRecCode: 1
6240########## Number: 33
6241########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL573589_0.db2.gz
6242########## Rank: 1
6243########## Setnum: 75
6244########## Matchnum: 4094
6245########## Cloud: 1
6246########## Electrostatic: -3.679917
6247########## Gist: 0.000000
6248########## Van der Waals: -32.680923
6249########## Ligand Polar Desolv: 6.009520
6250########## Ligand Apolar Desolv: -2.390536
6251########## Internal Energy: 0.000000
6252########## Receptor Energy: 0.000000
6253########## Receptor Desolvation: 0.000000
6254########## Receptor Hydrophobic: 0.000000
6255########## Total Energy: -32.741856
6256########## Ligand Charge: 0.000000
6257########## Arbitrary: +999.9990
6258########## Ligand Energy: 0.000000
6259
6260@<TRIPOS>MOLECULE
6261 CHEMBL573589 none
6262 44 48 0 0 0
6263
6264
6265
6266@<TRIPOS>ATOM
6267 1 C1 33.6924 40.5933 58.2677 C.3 1 LIG1 0.0924
6268 2 N1 33.4225 39.1614 58.1159 N.pl3 1 LIG1 -0.3387
6269 3 C2 33.6379 38.4478 56.9970 C.2 1 LIG1 0.1595
6270 4 C3 33.2639 37.1529 57.2472 C.2 1 LIG1 -0.2670
6271 5 C4 32.7873 37.1099 58.6389 C.2 1 LIG1 0.3014
6272 6 N2 32.9069 38.3284 59.1158 N.2 1 LIG1 -0.2498
6273 7 N3 32.3533 35.9224 59.1374 N.2 1 LIG1 -0.4471
6274 8 C5 32.3495 34.8341 58.4197 C.2 1 LIG1 0.6549
6275 9 N4 31.8909 33.6699 59.0055 N.am 1 LIG1 -0.6421
6276 10 C6 31.4645 33.6813 60.2840 C.2 1 LIG1 0.5096
6277 11 O1 31.0620 32.6595 60.7980 O.2 1 LIG1 -0.4167
6278 12 C7 31.4881 34.9640 61.0747 C.3 1 LIG1 0.0504
6279 13 O2 30.9911 34.7206 62.3923 O.3 1 LIG1 -0.2890
6280 14 C8 30.9456 35.7816 63.2402 C.ar 1 LIG1 0.1257
6281 15 C9 30.4798 35.6158 64.5363 C.ar 1 LIG1 -0.2108
6282 16 C10 30.4350 36.6958 65.3964 C.ar 1 LIG1 -0.0798
6283 17 C11 30.8535 37.9415 64.9663 C.ar 1 LIG1 -0.1551
6284 18 C12 31.3178 38.1095 63.6749 C.ar 1 LIG1 -0.0789
6285 19 C13 31.3704 37.0313 62.8128 C.ar 1 LIG1 -0.1449
6286 20 N5 32.7732 34.7780 57.1192 N.pl3 1 LIG1 -0.3752
6287 21 N6 32.8546 33.7385 56.1811 N.2 1 LIG1 -0.2923
6288 22 C14 33.3435 34.2562 55.0713 C.2 1 LIG1 0.3468
6289 23 N7 33.5739 35.5628 55.2592 N.2 1 LIG1 -0.5108
6290 24 C15 33.2386 35.8985 56.4846 C.2 1 LIG1 0.4123
6291 25 C16 33.5971 33.5134 53.8191 C.2 1 LIG1 0.0421
6292 26 C17 33.0375 33.7765 52.6082 C.2 1 LIG1 -0.1361
6293 27 C18 33.5588 32.8284 51.7057 C.2 1 LIG1 -0.2194
6294 28 C19 34.4019 32.0416 52.4029 C.2 1 LIG1 -0.0042
6295 29 O3 34.4271 32.4619 53.6780 O.3 1 LIG1 -0.1531
6296 30 H1 34.0889 40.9894 57.3329 H 1 LIG1 0.0898
6297 31 H2 32.7675 41.1127 58.5191 H 1 LIG1 0.1012
6298 32 H3 34.4213 40.7433 59.0642 H 1 LIG1 0.1021
6299 33 H4 34.0346 38.8272 56.0669 H 1 LIG1 0.2026
6300 34 H5 31.8757 32.8442 58.4965 H 1 LIG1 0.4319
6301 35 H6 32.5112 35.3350 61.1349 H 1 LIG1 0.1035
6302 36 H7 30.8608 35.7064 60.5812 H 1 LIG1 0.1033
6303 37 H8 30.1520 34.6431 64.8726 H 1 LIG1 0.1283
6304 38 H9 30.0724 36.5672 66.4056 H 1 LIG1 0.1269
6305 39 H10 30.8174 38.7847 65.6402 H 1 LIG1 0.1256
6306 40 H11 31.6438 39.0835 63.3412 H 1 LIG1 0.1319
6307 41 H12 31.7331 37.1630 61.8041 H 1 LIG1 0.1340
6308 42 H13 32.3300 34.5604 52.3821 H 1 LIG1 0.1608
6309 43 H14 33.3264 32.7472 50.6542 H 1 LIG1 0.1598
6310 44 H15 34.9669 31.2131 52.0018 H 1 LIG1 0.2143
6311@<TRIPOS>BOND
6312 1 1 2 1
6313 2 1 30 1
6314 3 1 31 1
6315 4 1 32 1
6316 5 2 6 1
6317 6 2 3 1
6318 7 3 4 2
6319 8 3 33 1
6320 9 4 24 1
6321 10 4 5 1
6322 11 5 6 2
6323 12 5 7 1
6324 13 7 8 2
6325 14 8 9 1
6326 15 8 20 1
6327 16 9 10 am
6328 17 9 34 1
6329 18 10 11 2
6330 19 10 12 1
6331 20 12 13 1
6332 21 12 35 1
6333 22 12 36 1
6334 23 13 14 1
6335 24 14 19 ar
6336 25 14 15 ar
6337 26 15 16 ar
6338 27 15 37 1
6339 28 16 17 ar
6340 29 16 38 1
6341 30 17 18 ar
6342 31 17 39 1
6343 32 18 19 ar
6344 33 18 40 1
6345 34 19 41 1
6346 35 20 24 1
6347 36 20 21 1
6348 37 21 22 2
6349 38 22 23 1
6350 39 22 25 1
6351 40 23 24 2
6352 41 25 29 1
6353 42 25 26 2
6354 43 26 27 1
6355 44 26 42 1
6356 45 27 28 2
6357 46 27 43 1
6358 47 28 29 1
6359 48 28 44 1
6360########## Name: CHEMBL609603
6361########## Protonation: none
6362########## SMILES: NC1=NC(C(=O)NCC2=CC=CC=C2Cl)=NC(C2=CC=CO2)=N1
6363########## Long Name: NO_LONG_NAME
6364########## FlexRecCode: 1
6365########## Number: 3
6366########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL609603_0.db2.gz
6367########## Rank: 1
6368########## Setnum: 54
6369########## Matchnum: 311
6370########## Cloud: 1
6371########## Electrostatic: -8.672215
6372########## Gist: 0.000000
6373########## Van der Waals: -28.011208
6374########## Ligand Polar Desolv: 3.532255
6375########## Ligand Apolar Desolv: -1.274618
6376########## Internal Energy: 0.000000
6377########## Receptor Energy: 0.000000
6378########## Receptor Desolvation: 0.000000
6379########## Receptor Hydrophobic: 0.000000
6380########## Total Energy: -34.425785
6381########## Ligand Charge: 0.000000
6382########## Arbitrary: +999.9990
6383########## Ligand Energy: 0.000000
6384
6385@<TRIPOS>MOLECULE
6386 CHEMBL609603 none
6387 35 37 0 0 0
6388
6389
6390
6391@<TRIPOS>ATOM
6392 1 N1 33.3512 41.2556 59.2002 N.pl3 1 LIG1 -0.7962
6393 2 C1 33.2996 39.9923 58.6462 C.ar 1 LIG1 0.6141
6394 3 N2 32.8411 38.9698 59.3634 N.ar 1 LIG1 -0.5877
6395 4 C2 32.7903 37.7539 58.8325 C.ar 1 LIG1 0.3847
6396 5 C3 32.2764 36.6123 59.6373 C.2 1 LIG1 0.5877
6397 6 O1 32.2294 35.5000 59.1525 O.2 1 LIG1 -0.4864
6398 7 N3 31.8631 36.8131 60.9044 N.am 1 LIG1 -0.6981
6399 8 C4 31.3574 35.6894 61.6966 C.3 1 LIG1 0.1591
6400 9 C5 31.6512 35.9305 63.1549 C.ar 1 LIG1 -0.1050
6401 10 C6 32.8962 36.3883 63.5425 C.ar 1 LIG1 -0.0852
6402 11 C7 33.1659 36.6096 64.8805 C.ar 1 LIG1 -0.1161
6403 12 C8 32.1909 36.3725 65.8310 C.ar 1 LIG1 -0.0964
6404 13 C9 30.9452 35.9145 65.4445 C.ar 1 LIG1 -0.1120
6405 14 C10 30.6727 35.6989 64.1055 C.ar 1 LIG1 -0.0200
6406 15 Cl1 29.1086 35.1238 63.6193 Cl 1 LIG1 -0.0586
6407 16 N4 33.1963 37.5556 57.5857 N.ar 1 LIG1 -0.5340
6408 17 C11 33.6565 38.5784 56.8639 C.ar 1 LIG1 0.4879
6409 18 C12 34.1083 38.3596 55.4778 C.2 1 LIG1 0.0042
6410 19 C13 34.6029 39.3111 54.6385 C.2 1 LIG1 -0.1121
6411 20 C14 34.9051 38.6643 53.4266 C.2 1 LIG1 -0.2282
6412 21 C15 34.5844 37.3628 53.5815 C.2 1 LIG1 0.0063
6413 22 O2 34.1094 37.1817 54.8225 O.3 1 LIG1 -0.1459
6414 23 N5 33.7026 39.7990 57.3957 N.ar 1 LIG1 -0.5797
6415 24 H1 33.6798 42.0023 58.6755 H 1 LIG1 0.4225
6416 25 H2 33.0550 41.3974 60.1130 H 1 LIG1 0.4226
6417 26 H3 31.9004 37.7017 61.2916 H 1 LIG1 0.4139
6418 27 H4 30.2807 35.5991 61.5531 H 1 LIG1 0.0893
6419 28 H5 31.8454 34.7693 61.3749 H 1 LIG1 0.0886
6420 29 H6 33.6586 36.5731 62.8004 H 1 LIG1 0.1362
6421 30 H7 34.1390 36.9674 65.1829 H 1 LIG1 0.1332
6422 31 H8 32.4024 36.5447 66.8760 H 1 LIG1 0.1351
6423 32 H9 30.1834 35.7293 66.1874 H 1 LIG1 0.1367
6424 33 H10 34.7368 40.3595 54.8604 H 1 LIG1 0.1638
6425 34 H11 35.3159 39.1229 52.5393 H 1 LIG1 0.1604
6426 35 H12 34.6958 36.5936 52.8317 H 1 LIG1 0.2152
6427@<TRIPOS>BOND
6428 1 1 2 1
6429 2 1 24 1
6430 3 1 25 1
6431 4 2 23 ar
6432 5 2 3 ar
6433 6 3 4 ar
6434 7 4 5 1
6435 8 4 16 ar
6436 9 5 6 2
6437 10 5 7 am
6438 11 7 8 1
6439 12 7 26 1
6440 13 8 9 1
6441 14 8 27 1
6442 15 8 28 1
6443 16 9 14 ar
6444 17 9 10 ar
6445 18 10 11 ar
6446 19 10 29 1
6447 20 11 12 ar
6448 21 11 30 1
6449 22 12 13 ar
6450 23 12 31 1
6451 24 13 14 ar
6452 25 13 32 1
6453 26 14 15 1
6454 27 16 17 ar
6455 28 17 18 1
6456 29 17 23 ar
6457 30 18 22 1
6458 31 18 19 2
6459 32 19 20 1
6460 33 19 33 1
6461 34 20 21 2
6462 35 20 34 1
6463 36 21 22 1
6464 37 21 35 1
6465########## Name: CHEMBL401321
6466########## Protonation: none
6467########## SMILES: CC(=O)NC1=CC(N2C=CC=N2)=NC(C2=CC=CO2)=N1
6468########## Long Name: NO_LONG_NAME
6469########## FlexRecCode: 1
6470########## Number: 59
6471########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL401321_0.db2.gz
6472########## Rank: 1
6473########## Setnum: 1
6474########## Matchnum: 7395
6475########## Cloud: 1
6476########## Electrostatic: -4.319169
6477########## Gist: 0.000000
6478########## Van der Waals: -29.428078
6479########## Ligand Polar Desolv: 4.267959
6480########## Ligand Apolar Desolv: -1.686229
6481########## Internal Energy: 0.000000
6482########## Receptor Energy: 0.000000
6483########## Receptor Desolvation: 0.000000
6484########## Receptor Hydrophobic: 0.000000
6485########## Total Energy: -31.165516
6486########## Ligand Charge: 0.000000
6487########## Arbitrary: +999.9990
6488########## Ligand Energy: 0.000000
6489
6490@<TRIPOS>MOLECULE
6491 CHEMBL401321 none
6492 31 33 0 0 0
6493
6494
6495
6496@<TRIPOS>ATOM
6497 1 C1 31.9219 38.3520 60.4579 C.3 1 LIG1 -0.1719
6498 2 C2 32.5779 37.8449 59.1995 C.2 1 LIG1 0.5021
6499 3 O1 32.8325 36.6651 59.0813 O.2 1 LIG1 -0.4662
6500 4 N1 32.8814 38.7026 58.2050 N.am 1 LIG1 -0.6545
6501 5 C3 33.4868 38.2345 57.0434 C.ar 1 LIG1 0.4375
6502 6 C4 33.8097 39.1141 56.0124 C.ar 1 LIG1 -0.2656
6503 7 C5 34.4148 38.6027 54.8686 C.ar 1 LIG1 0.4523
6504 8 N2 34.7559 39.4483 53.8113 N.pl3 1 LIG1 -0.3328
6505 9 C6 35.3423 39.0741 52.6440 C.2 1 LIG1 0.0841
6506 10 C7 35.5031 40.1867 51.8919 C.2 1 LIG1 -0.2575
6507 11 C8 35.0017 41.2743 52.6169 C.2 1 LIG1 0.0755
6508 12 N3 34.5493 40.8331 53.7620 N.2 1 LIG1 -0.2833
6509 13 N4 34.6642 37.3004 54.7954 N.ar 1 LIG1 -0.5533
6510 14 C9 34.3432 36.4892 55.7969 C.ar 1 LIG1 0.4644
6511 15 C10 34.6365 35.0480 55.6778 C.2 1 LIG1 0.0110
6512 16 C11 34.3626 34.0972 56.6120 C.2 1 LIG1 -0.1150
6513 17 C12 34.8079 32.8707 56.0845 C.2 1 LIG1 -0.2250
6514 18 C13 35.3267 33.1289 54.8666 C.2 1 LIG1 -0.0055
6515 19 O2 35.2169 34.4434 54.6224 O.3 1 LIG1 -0.1542
6516 20 N5 33.7695 36.9439 56.9052 N.ar 1 LIG1 -0.5067
6517 21 H1 31.7729 39.4289 60.3813 H 1 LIG1 0.1011
6518 22 H2 30.9579 37.8601 60.5886 H 1 LIG1 0.0946
6519 23 H3 32.5603 38.1333 61.3139 H 1 LIG1 0.0943
6520 24 H4 32.6777 39.6462 58.2994 H 1 LIG1 0.4258
6521 25 H5 33.5950 40.1690 56.0990 H 1 LIG1 0.1642
6522 26 H6 35.6283 38.0702 52.3668 H 1 LIG1 0.1867
6523 27 H7 35.9416 40.2287 50.9058 H 1 LIG1 0.1620
6524 28 H8 34.9865 42.3019 52.2850 H 1 LIG1 0.1987
6525 29 H9 33.8942 34.2535 57.5724 H 1 LIG1 0.1666
6526 30 H10 34.7461 31.9051 56.5644 H 1 LIG1 0.1582
6527 31 H11 35.7560 32.3981 54.1975 H 1 LIG1 0.2126
6528@<TRIPOS>BOND
6529 1 1 2 1
6530 2 1 21 1
6531 3 1 22 1
6532 4 1 23 1
6533 5 2 3 2
6534 6 2 4 am
6535 7 4 5 1
6536 8 4 24 1
6537 9 5 20 ar
6538 10 5 6 ar
6539 11 6 7 ar
6540 12 6 25 1
6541 13 7 8 1
6542 14 7 13 ar
6543 15 8 12 1
6544 16 8 9 1
6545 17 9 10 2
6546 18 9 26 1
6547 19 10 11 1
6548 20 10 27 1
6549 21 11 12 2
6550 22 11 28 1
6551 23 13 14 ar
6552 24 14 15 1
6553 25 14 20 ar
6554 26 15 19 1
6555 27 15 16 2
6556 28 16 17 1
6557 29 16 29 1
6558 30 17 18 2
6559 31 17 30 1
6560 32 18 19 1
6561 33 18 31 1
6562########## Name: CHEMBL369573
6563########## Protonation: none
6564########## SMILES: NC1=NC(C2=CC=CC=C2)=C2C(=O)C3=CC=CC=C3C2=N1
6565########## Long Name: NO_LONG_NAME
6566########## FlexRecCode: 1
6567########## Number: 17
6568########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL369573_0.db2.gz
6569########## Rank: 1
6570########## Setnum: 2
6571########## Matchnum: 8163
6572########## Cloud: 1
6573########## Electrostatic: 0.382905
6574########## Gist: 0.000000
6575########## Van der Waals: -32.113205
6576########## Ligand Polar Desolv: 2.353567
6577########## Ligand Apolar Desolv: -2.097043
6578########## Internal Energy: 0.000000
6579########## Receptor Energy: 0.000000
6580########## Receptor Desolvation: 0.000000
6581########## Receptor Hydrophobic: 0.000000
6582########## Total Energy: -31.473778
6583########## Ligand Charge: 0.000000
6584########## Arbitrary: +999.9990
6585########## Ligand Energy: 0.000000
6586
6587@<TRIPOS>MOLECULE
6588 CHEMBL369573 none
6589 32 35 0 0 0
6590
6591
6592
6593@<TRIPOS>ATOM
6594 1 N1 34.5012 38.4435 54.4746 N.pl3 1 LIG1 -0.8042
6595 2 C1 34.1396 37.4118 55.3155 C.ar 1 LIG1 0.6024
6596 3 N2 34.4045 36.1679 54.9496 N.ar 1 LIG1 -0.5704
6597 4 C2 34.0735 35.1392 55.7308 C.ar 1 LIG1 0.3417
6598 5 C3 34.3721 33.7486 55.3177 C.ar 1 LIG1 -0.0808
6599 6 C4 35.1923 32.9440 56.1086 C.ar 1 LIG1 -0.0598
6600 7 C5 35.4668 31.6492 55.7184 C.ar 1 LIG1 -0.1271
6601 8 C6 34.9305 31.1487 54.5455 C.ar 1 LIG1 -0.0932
6602 9 C7 34.1168 31.9421 53.7564 C.ar 1 LIG1 -0.1342
6603 10 C8 33.8298 33.2364 54.1390 C.ar 1 LIG1 -0.0661
6604 11 C9 33.4367 35.4029 56.9528 C.ar 1 LIG1 -0.3482
6605 12 C10 32.9396 34.5436 58.0404 C.2 1 LIG1 0.4639
6606 13 O1 32.9946 33.3307 58.0842 O.2 1 LIG1 -0.4133
6607 14 C11 32.3585 35.4380 59.0732 C.ar 1 LIG1 -0.1472
6608 15 C12 31.7546 35.1824 60.2965 C.ar 1 LIG1 -0.0507
6609 16 C13 31.2938 36.2345 61.0734 C.ar 1 LIG1 -0.1043
6610 17 C14 31.4336 37.5357 60.6346 C.ar 1 LIG1 -0.0942
6611 18 C15 32.0349 37.8042 59.4138 C.ar 1 LIG1 -0.0680
6612 19 C16 32.5015 36.7623 58.6254 C.ar 1 LIG1 -0.0398
6613 20 C17 33.1743 36.7431 57.3019 C.ar 1 LIG1 0.3068
6614 21 N3 33.5424 37.7031 56.4670 N.ar 1 LIG1 -0.5628
6615 22 H1 34.3207 39.3620 54.7284 H 1 LIG1 0.4196
6616 23 H2 34.9397 38.2506 53.6310 H 1 LIG1 0.4209
6617 24 H3 35.6117 33.3336 57.0242 H 1 LIG1 0.1349
6618 25 H4 36.1019 31.0253 56.3297 H 1 LIG1 0.1290
6619 26 H5 35.1482 30.1348 54.2443 H 1 LIG1 0.1266
6620 27 H6 33.7016 31.5461 52.8414 H 1 LIG1 0.1283
6621 28 H7 33.1945 33.8548 53.5224 H 1 LIG1 0.1293
6622 29 H8 31.6436 34.1654 60.6426 H 1 LIG1 0.1407
6623 30 H9 30.8237 36.0350 62.0250 H 1 LIG1 0.1406
6624 31 H10 31.0721 38.3498 61.2454 H 1 LIG1 0.1400
6625 32 H11 32.1400 38.8249 59.0769 H 1 LIG1 0.1396
6626@<TRIPOS>BOND
6627 1 1 2 1
6628 2 1 22 1
6629 3 1 23 1
6630 4 2 21 ar
6631 5 2 3 ar
6632 6 3 4 ar
6633 7 4 5 1
6634 8 4 11 ar
6635 9 5 10 ar
6636 10 5 6 ar
6637 11 6 7 ar
6638 12 6 24 1
6639 13 7 8 ar
6640 14 7 25 1
6641 15 8 9 ar
6642 16 8 26 1
6643 17 9 10 ar
6644 18 9 27 1
6645 19 10 28 1
6646 20 11 20 ar
6647 21 11 12 1
6648 22 12 13 2
6649 23 12 14 1
6650 24 14 19 ar
6651 25 14 15 ar
6652 26 15 16 ar
6653 27 15 29 1
6654 28 16 17 ar
6655 29 16 30 1
6656 30 17 18 ar
6657 31 17 31 1
6658 32 18 19 ar
6659 33 18 32 1
6660 34 19 20 1
6661 35 20 21 ar
6662########## Name: CHEMBL591999
6663########## Protonation: none
6664########## SMILES: CCCCC#CC1=NC(N)=C2N=CN([C@@H]3C[C@H](NC(=O)CC)[C@@H](O)[C@H]3O)C2=N1
6665########## Long Name: NO_LONG_NAME
6666########## FlexRecCode: 1
6667########## Number: 36
6668########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL591999_0.db2.gz
6669########## Rank: 1
6670########## Setnum: 568
6671########## Matchnum: 3488
6672########## Cloud: 1
6673########## Electrostatic: -6.682161
6674########## Gist: 0.000000
6675########## Van der Waals: -25.120806
6676########## Ligand Polar Desolv: 3.470654
6677########## Ligand Apolar Desolv: -0.237626
6678########## Internal Energy: 0.000000
6679########## Receptor Energy: 0.000000
6680########## Receptor Desolvation: 0.000000
6681########## Receptor Hydrophobic: 0.000000
6682########## Total Energy: -28.569939
6683########## Ligand Charge: 0.000000
6684########## Arbitrary: +999.9990
6685########## Ligand Energy: 0.000000
6686
6687@<TRIPOS>MOLECULE
6688 CHEMBL591999 none
6689 54 56 0 0 0
6690
6691
6692
6693@<TRIPOS>ATOM
6694 1 C1 33.1122 35.5694 53.6411 C.3 1 LIG1 -0.1546
6695 2 C2 32.7292 36.5561 54.7461 C.3 1 LIG1 -0.1255
6696 3 C3 33.8993 37.5058 55.0098 C.3 1 LIG1 -0.1178
6697 4 C4 33.5163 38.4924 56.1148 C.3 1 LIG1 -0.0135
6698 5 C5 33.1990 37.7510 57.3462 C.1 1 LIG1 -0.0797
6699 6 C6 32.9459 37.1596 58.3283 C.1 1 LIG1 -0.1338
6700 7 C7 32.6371 36.4384 59.5263 C.ar 1 LIG1 0.5058
6701 8 N1 32.7244 35.1112 59.5179 N.ar 1 LIG1 -0.5733
6702 9 C8 32.4489 34.3994 60.6032 C.ar 1 LIG1 0.5157
6703 10 N2 32.5427 33.0186 60.5856 N.pl3 1 LIG1 -0.8142
6704 11 C9 32.0598 35.0779 61.7725 C.ar 1 LIG1 -0.1091
6705 12 N3 31.7143 34.6929 63.0239 N.2 1 LIG1 -0.4521
6706 13 C10 31.4356 35.7436 63.7399 C.2 1 LIG1 0.2455
6707 14 N4 31.5854 36.8721 62.9897 N.pl3 1 LIG1 -0.4645
6708 15 C11 31.3648 38.2485 63.4404 C.3 1 LIG1 0.1471
6709 16 H1 32.0178 38.9291 62.8941 H 1 LIG1 0.1323
6710 17 C12 31.6353 38.3583 64.9551 C.3 1 LIG1 -0.1356
6711 18 C13 30.5649 39.3573 65.4607 C.3 1 LIG1 0.1560
6712 19 H2 30.8697 40.3844 65.2599 H 1 LIG1 0.1162
6713 20 N5 30.3083 39.1639 66.8901 N.am 1 LIG1 -0.7295
6714 21 C14 29.3592 39.8935 67.5091 C.2 1 LIG1 0.5108
6715 22 O1 28.7176 40.7102 66.8827 O.2 1 LIG1 -0.5162
6716 23 C15 29.0953 39.6948 68.9795 C.3 1 LIG1 -0.1435
6717 24 C16 28.0253 38.6170 69.1644 C.3 1 LIG1 -0.1389
6718 25 C17 29.3205 38.9795 64.6195 C.3 1 LIG1 0.0585
6719 26 H3 28.8209 38.1100 65.0465 H 1 LIG1 0.0748
6720 27 O2 28.4174 40.0841 64.5386 O.3 1 LIG1 -0.5318
6721 28 C18 29.8932 38.6438 63.2258 C.3 1 LIG1 0.0628
6722 29 H4 29.3433 37.8114 62.7867 H 1 LIG1 0.0723
6723 30 O3 29.8107 39.7882 62.3739 O.3 1 LIG1 -0.5405
6724 31 C19 31.9814 36.4817 61.7347 C.ar 1 LIG1 0.3137
6725 32 N6 32.2792 37.1165 60.6082 N.ar 1 LIG1 -0.5386
6726 33 H5 32.2785 34.8928 53.4533 H 1 LIG1 0.0543
6727 34 H6 33.3472 36.1184 52.7293 H 1 LIG1 0.0546
6728 35 H7 33.9837 34.9942 53.9537 H 1 LIG1 0.0553
6729 36 H8 31.8576 37.1312 54.4335 H 1 LIG1 0.0647
6730 37 H9 32.4942 36.0070 55.6579 H 1 LIG1 0.0649
6731 38 H10 34.7708 36.9306 55.3223 H 1 LIG1 0.0696
6732 39 H11 34.1342 38.0549 54.0979 H 1 LIG1 0.0681
6733 40 H12 34.3499 39.1691 56.3026 H 1 LIG1 0.0959
6734 41 H13 32.6448 39.0676 55.8022 H 1 LIG1 0.0968
6735 42 H14 32.8123 32.5613 59.7738 H 1 LIG1 0.4123
6736 43 H15 32.3389 32.5084 61.3850 H 1 LIG1 0.4208
6737 44 H16 31.1305 35.7243 64.7757 H 1 LIG1 0.2206
6738 45 H17 31.5095 37.3885 65.4365 H 1 LIG1 0.0900
6739 46 H18 32.6369 38.7482 65.1366 H 1 LIG1 0.1000
6740 47 H19 30.8215 38.5107 67.3909 H 1 LIG1 0.4007
6741 48 H20 30.0148 39.3826 69.4746 H 1 LIG1 0.0925
6742 49 H21 28.7474 40.6309 69.4159 H 1 LIG1 0.0931
6743 50 H22 27.8345 38.4732 70.2278 H 1 LIG1 0.0622
6744 51 H23 27.1058 38.9290 68.6691 H 1 LIG1 0.0620
6745 52 H24 28.3733 37.6808 68.7279 H 1 LIG1 0.0622
6746 53 H25 28.0892 40.3875 65.3961 H 1 LIG1 0.3744
6747 54 H26 30.1947 39.6541 61.4967 H 1 LIG1 0.3859
6748@<TRIPOS>BOND
6749 1 1 2 1
6750 2 1 33 1
6751 3 1 34 1
6752 4 1 35 1
6753 5 2 3 1
6754 6 2 36 1
6755 7 2 37 1
6756 8 3 4 1
6757 9 3 38 1
6758 10 3 39 1
6759 11 4 5 1
6760 12 4 40 1
6761 13 4 41 1
6762 14 5 6 3
6763 15 6 7 1
6764 16 7 32 ar
6765 17 7 8 ar
6766 18 8 9 ar
6767 19 9 10 1
6768 20 9 11 ar
6769 21 10 42 1
6770 22 10 43 1
6771 23 11 31 ar
6772 24 11 12 1
6773 25 12 13 2
6774 26 13 14 1
6775 27 13 44 1
6776 28 14 15 1
6777 29 14 31 1
6778 30 15 16 1
6779 31 15 28 1
6780 32 15 17 1
6781 33 17 18 1
6782 34 17 45 1
6783 35 17 46 1
6784 36 18 19 1
6785 37 18 20 1
6786 38 18 25 1
6787 39 20 21 am
6788 40 20 47 1
6789 41 21 22 2
6790 42 21 23 1
6791 43 23 24 1
6792 44 23 48 1
6793 45 23 49 1
6794 46 24 50 1
6795 47 24 51 1
6796 48 24 52 1
6797 49 25 26 1
6798 50 25 27 1
6799 51 25 28 1
6800 52 27 53 1
6801 53 28 29 1
6802 54 28 30 1
6803 55 30 54 1
6804 56 31 32 ar
6805########## Name: CHEMBL409915
6806########## Protonation: none
6807########## SMILES: NC1=NC(C2=CC=CO2)=C2N=CN(C(=O)NCC3=CC=CS3)C2=N1
6808########## Long Name: NO_LONG_NAME
6809########## FlexRecCode: 1
6810########## Number: 20
6811########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL409915_0.db2.gz
6812########## Rank: 1
6813########## Setnum: 46
6814########## Matchnum: 3135
6815########## Cloud: 1
6816########## Electrostatic: -6.847397
6817########## Gist: 0.000000
6818########## Van der Waals: -32.369125
6819########## Ligand Polar Desolv: 3.811277
6820########## Ligand Apolar Desolv: -1.545801
6821########## Internal Energy: 0.000000
6822########## Receptor Energy: 0.000000
6823########## Receptor Desolvation: 0.000000
6824########## Receptor Hydrophobic: 0.000000
6825########## Total Energy: -36.951046
6826########## Ligand Charge: 0.000000
6827########## Arbitrary: +999.9990
6828########## Ligand Energy: 0.000000
6829
6830@<TRIPOS>MOLECULE
6831 CHEMBL409915 none
6832 36 39 0 0 0
6833
6834
6835
6836@<TRIPOS>ATOM
6837 1 N1 33.3344 40.4063 59.3683 N.pl3 1 LIG1 -0.8076
6838 2 C1 33.3736 39.3664 58.4539 C.ar 1 LIG1 0.6028
6839 3 N2 33.8380 39.6037 57.2362 N.ar 1 LIG1 -0.5431
6840 4 C2 33.8955 38.6351 56.3209 C.ar 1 LIG1 0.3705
6841 5 C3 34.4135 38.9056 54.9689 C.2 1 LIG1 0.0048
6842 6 C4 34.5140 38.0014 53.9549 C.2 1 LIG1 -0.1332
6843 7 C5 35.0573 38.6872 52.8531 C.2 1 LIG1 -0.2234
6844 8 C6 35.2605 39.9629 53.2417 C.2 1 LIG1 -0.0069
6845 9 O1 34.8655 40.0924 54.5175 O.3 1 LIG1 -0.1488
6846 10 C7 33.4496 37.3466 56.6777 C.ar 1 LIG1 -0.0931
6847 11 N3 33.3618 36.1593 56.0314 N.2 1 LIG1 -0.4175
6848 12 C8 32.8678 35.2611 56.8312 C.2 1 LIG1 0.2531
6849 13 N4 32.6041 35.8201 58.0546 N.am 1 LIG1 -0.4704
6850 14 C9 32.0878 35.1889 59.1277 C.2 1 LIG1 0.7102
6851 15 O2 31.8092 34.0080 59.0623 O.2 1 LIG1 -0.5078
6852 16 N5 31.8805 35.8678 60.2734 N.am 1 LIG1 -0.7219
6853 17 C10 31.3191 35.1819 61.4399 C.3 1 LIG1 0.2102
6854 18 C11 31.1885 36.1570 62.5814 C.2 1 LIG1 -0.2211
6855 19 C12 31.5263 37.4467 62.5337 C.2 1 LIG1 -0.1020
6856 20 C13 31.3161 38.1485 63.7082 C.2 1 LIG1 -0.1426
6857 21 C14 30.8079 37.4288 64.7097 C.2 1 LIG1 -0.1980
6858 22 S1 30.5607 35.7705 64.1782 S.3 1 LIG1 0.1234
6859 23 C15 32.9661 37.1482 57.9827 C.ar 1 LIG1 0.3664
6860 24 N6 32.9502 38.1689 58.8297 N.ar 1 LIG1 -0.5472
6861 25 H1 33.0030 40.2502 60.2665 H 1 LIG1 0.4206
6862 26 H2 33.6421 41.2897 59.1117 H 1 LIG1 0.4206
6863 27 H3 34.2317 36.9595 53.9902 H 1 LIG1 0.1576
6864 28 H4 35.2716 38.2708 51.8799 H 1 LIG1 0.1567
6865 29 H5 35.6692 40.7508 52.6264 H 1 LIG1 0.2115
6866 30 H6 32.6911 34.2281 56.5703 H 1 LIG1 0.2318
6867 31 H7 32.1028 36.8105 60.3256 H 1 LIG1 0.4046
6868 32 H8 30.3364 34.7829 61.1887 H 1 LIG1 0.0951
6869 33 H9 31.9787 34.3652 61.7334 H 1 LIG1 0.0869
6870 34 H10 31.9329 37.9081 61.6460 H 1 LIG1 0.1443
6871 35 H11 31.5465 39.1990 63.8062 H 1 LIG1 0.1450
6872 36 H12 30.5797 37.8074 65.6951 H 1 LIG1 0.1683
6873@<TRIPOS>BOND
6874 1 1 2 1
6875 2 1 25 1
6876 3 1 26 1
6877 4 2 24 ar
6878 5 2 3 ar
6879 6 3 4 ar
6880 7 4 5 1
6881 8 4 10 ar
6882 9 5 9 1
6883 10 5 6 2
6884 11 6 7 1
6885 12 6 27 1
6886 13 7 8 2
6887 14 7 28 1
6888 15 8 9 1
6889 16 8 29 1
6890 17 10 23 ar
6891 18 10 11 1
6892 19 11 12 2
6893 20 12 13 1
6894 21 12 30 1
6895 22 13 14 am
6896 23 13 23 1
6897 24 14 15 2
6898 25 14 16 am
6899 26 16 17 1
6900 27 16 31 1
6901 28 17 18 1
6902 29 17 32 1
6903 30 17 33 1
6904 31 18 22 1
6905 32 18 19 2
6906 33 19 20 1
6907 34 19 34 1
6908 35 20 21 2
6909 36 20 35 1
6910 37 21 22 1
6911 38 21 36 1
6912 39 23 24 ar
6913########## Name: CHEMBL354419
6914########## Protonation: none
6915########## SMILES: NC1=NC(C2=CC=CC(N3CCC(=O)CC3)=C2)=CC2=NC(C3=CC=CO3)=NN21
6916########## Long Name: NO_LONG_NAME
6917########## FlexRecCode: 1
6918########## Number: 12
6919########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL354419_0.db2.gz
6920########## Rank: 1
6921########## Setnum: 31
6922########## Matchnum: 40
6923########## Cloud: 1
6924########## Electrostatic: -7.188965
6925########## Gist: 0.000000
6926########## Van der Waals: -35.709824
6927########## Ligand Polar Desolv: 3.363562
6928########## Ligand Apolar Desolv: -2.107087
6929########## Internal Energy: 0.000000
6930########## Receptor Energy: 0.000000
6931########## Receptor Desolvation: 0.000000
6932########## Receptor Hydrophobic: 0.000000
6933########## Total Energy: -41.642311
6934########## Ligand Charge: 0.000000
6935########## Arbitrary: +999.9990
6936########## Ligand Energy: 0.000000
6937
6938@<TRIPOS>MOLECULE
6939 CHEMBL354419 none
6940 46 50 0 0 0
6941
6942
6943
6944@<TRIPOS>ATOM
6945 1 N1 33.4237 40.5530 59.0827 N.pl3 1 LIG1 -0.8071
6946 2 C1 33.3009 39.2785 58.5804 C.2 1 LIG1 0.6545
6947 3 N2 32.8289 38.3246 59.3500 N.2 1 LIG1 -0.5492
6948 4 C2 32.6897 37.0656 58.9063 C.2 1 LIG1 0.2514
6949 5 C3 32.1529 36.0188 59.8078 C.ar 1 LIG1 -0.0318
6950 6 C4 32.0123 34.7085 59.3520 C.ar 1 LIG1 -0.1109
6951 7 C5 31.5120 33.7346 60.1932 C.ar 1 LIG1 -0.0943
6952 8 C6 31.1487 34.0536 61.4877 C.ar 1 LIG1 -0.1502
6953 9 C7 31.2849 35.3571 61.9509 C.ar 1 LIG1 0.1035
6954 10 N3 30.9160 35.6755 63.2602 N.pl3 1 LIG1 -0.4908
6955 11 C8 29.7840 36.6105 63.2753 C.3 1 LIG1 0.0616
6956 12 C9 29.2542 36.7456 64.7074 C.3 1 LIG1 -0.1679
6957 13 C10 30.4121 37.1220 65.6078 C.2 1 LIG1 0.3578
6958 14 O1 30.3237 38.0404 66.3870 O.2 1 LIG1 -0.4520
6959 15 C11 31.6845 36.3082 65.4986 C.3 1 LIG1 -0.1672
6960 16 C12 32.0599 36.2009 64.0161 C.3 1 LIG1 0.0543
6961 17 C13 31.7926 36.3401 61.1151 C.ar 1 LIG1 -0.0901
6962 18 C14 33.0459 36.7433 57.6092 C.2 1 LIG1 -0.2148
6963 19 C15 33.5520 37.7614 56.7809 C.2 1 LIG1 0.3533
6964 20 N4 33.9746 37.7937 55.5269 N.2 1 LIG1 -0.5232
6965 21 C16 34.3602 39.0354 55.2159 C.2 1 LIG1 0.3544
6966 22 C17 34.8909 39.4620 53.9041 C.2 1 LIG1 0.0356
6967 23 C18 35.0627 38.6657 52.8158 C.2 1 LIG1 -0.1262
6968 24 C19 35.5879 39.4819 51.7945 C.2 1 LIG1 -0.2191
6969 25 C20 35.7095 40.7233 52.3046 C.2 1 LIG1 -0.0073
6970 26 O2 35.2828 40.7087 53.5775 O.3 1 LIG1 -0.1607
6971 27 N5 34.1921 39.8217 56.2640 N.2 1 LIG1 -0.3208
6972 28 N6 33.6656 39.0291 57.2921 N.pl3 1 LIG1 -0.3617
6973 29 H1 33.7657 41.2653 58.5199 H 1 LIG1 0.4246
6974 30 H2 33.1645 40.7405 59.9984 H 1 LIG1 0.4296
6975 31 H3 32.2943 34.4554 58.3408 H 1 LIG1 0.1331
6976 32 H4 31.4039 32.7203 59.8381 H 1 LIG1 0.1323
6977 33 H5 30.7576 33.2878 62.1413 H 1 LIG1 0.1321
6978 34 H6 30.1129 37.5856 62.9159 H 1 LIG1 0.0520
6979 35 H7 28.9919 36.2328 62.6287 H 1 LIG1 0.0976
6980 36 H8 28.4913 37.5232 64.7453 H 1 LIG1 0.0986
6981 37 H9 28.8289 35.7963 65.0330 H 1 LIG1 0.1108
6982 38 H10 32.4862 36.8041 66.0458 H 1 LIG1 0.0988
6983 39 H11 31.5201 35.3119 65.9091 H 1 LIG1 0.1106
6984 40 H12 32.9098 35.5276 63.9041 H 1 LIG1 0.0985
6985 41 H13 32.3248 37.1874 63.6358 H 1 LIG1 0.0541
6986 42 H14 31.8997 37.3535 61.4729 H 1 LIG1 0.1411
6987 43 H15 32.9383 35.7337 57.2413 H 1 LIG1 0.1682
6988 44 H16 34.8399 37.6111 52.7474 H 1 LIG1 0.1633
6989 45 H17 35.8446 39.1714 50.7924 H 1 LIG1 0.1599
6990 46 H18 36.0843 41.5873 51.7760 H 1 LIG1 0.2137
6991@<TRIPOS>BOND
6992 1 1 2 1
6993 2 1 29 1
6994 3 1 30 1
6995 4 2 28 1
6996 5 2 3 2
6997 6 3 4 1
6998 7 4 5 1
6999 8 4 18 2
7000 9 5 17 ar
7001 10 5 6 ar
7002 11 6 7 ar
7003 12 6 31 1
7004 13 7 8 ar
7005 14 7 32 1
7006 15 8 9 ar
7007 16 8 33 1
7008 17 9 10 1
7009 18 9 17 ar
7010 19 10 16 1
7011 20 10 11 1
7012 21 11 12 1
7013 22 11 34 1
7014 23 11 35 1
7015 24 12 13 1
7016 25 12 36 1
7017 26 12 37 1
7018 27 13 14 2
7019 28 13 15 1
7020 29 15 16 1
7021 30 15 38 1
7022 31 15 39 1
7023 32 16 40 1
7024 33 16 41 1
7025 34 17 42 1
7026 35 18 19 1
7027 36 18 43 1
7028 37 19 28 1
7029 38 19 20 2
7030 39 20 21 1
7031 40 21 22 1
7032 41 21 27 2
7033 42 22 26 1
7034 43 22 23 2
7035 44 23 24 1
7036 45 23 44 1
7037 46 24 25 2
7038 47 24 45 1
7039 48 25 26 1
7040 49 25 46 1
7041 50 27 28 1
7042########## Name: CHEMBL248298
7043########## Protonation: none
7044########## SMILES: CCCN1C=NC2=C1N=C(N)N1N=C(C3=CC=CO3)N=C21
7045########## Long Name: NO_LONG_NAME
7046########## FlexRecCode: 1
7047########## Number: 16
7048########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL248298_0.db2.gz
7049########## Rank: 1
7050########## Setnum: 7
7051########## Matchnum: 319
7052########## Cloud: 1
7053########## Electrostatic: -5.333264
7054########## Gist: 0.000000
7055########## Van der Waals: -29.601673
7056########## Ligand Polar Desolv: 4.310738
7057########## Ligand Apolar Desolv: -2.173144
7058########## Internal Energy: 0.000000
7059########## Receptor Energy: 0.000000
7060########## Receptor Desolvation: 0.000000
7061########## Receptor Hydrophobic: 0.000000
7062########## Total Energy: -32.797344
7063########## Ligand Charge: 0.000000
7064########## Arbitrary: +999.9990
7065########## Ligand Energy: 0.000000
7066
7067@<TRIPOS>MOLECULE
7068 CHEMBL248298 none
7069 34 37 0 0 0
7070
7071
7072
7073@<TRIPOS>ATOM
7074 1 C1 30.8997 34.3624 62.3950 C.3 1 LIG1 -0.1497
7075 2 C2 31.4583 34.4537 60.9735 C.3 1 LIG1 -0.1406
7076 3 C3 31.7793 35.9129 60.6443 C.3 1 LIG1 0.1078
7077 4 N1 32.3142 36.0002 59.2833 N.pl3 1 LIG1 -0.4512
7078 5 C4 32.5005 34.9605 58.4217 C.2 1 LIG1 0.2298
7079 6 N2 32.9928 35.4013 57.2994 N.2 1 LIG1 -0.4339
7080 7 C5 33.1507 36.7416 57.3739 C.2 1 LIG1 -0.0266
7081 8 C6 32.7140 37.1445 58.6400 C.2 1 LIG1 0.2879
7082 9 N3 32.7625 38.4377 58.9804 N.2 1 LIG1 -0.5437
7083 10 C7 33.2100 39.3598 58.1628 C.2 1 LIG1 0.6696
7084 11 N4 33.2292 40.6698 58.5857 N.pl3 1 LIG1 -0.8069
7085 12 N5 33.6575 39.0667 56.9085 N.pl3 1 LIG1 -0.3629
7086 13 N6 34.1742 39.8366 55.8586 N.2 1 LIG1 -0.2956
7087 14 C8 34.4444 39.0078 54.8671 C.2 1 LIG1 0.3451
7088 15 C9 35.0096 39.3960 53.5577 C.2 1 LIG1 0.0438
7089 16 C10 35.2867 38.5540 52.5272 C.2 1 LIG1 -0.1378
7090 17 C11 35.8073 39.3460 51.4846 C.2 1 LIG1 -0.2203
7091 18 C12 35.8220 40.6192 51.9257 C.2 1 LIG1 -0.0044
7092 19 O1 35.3340 40.6465 53.1763 O.3 1 LIG1 -0.1517
7093 20 N7 34.1266 37.7607 55.2346 N.2 1 LIG1 -0.5003
7094 21 C13 33.6448 37.7703 56.4620 C.2 1 LIG1 0.3980
7095 22 H1 30.6709 33.3228 62.6295 H 1 LIG1 0.0600
7096 23 H2 31.6393 34.7400 63.1010 H 1 LIG1 0.0595
7097 24 H3 29.9907 34.9596 62.4671 H 1 LIG1 0.0635
7098 25 H4 32.3673 33.8564 60.9013 H 1 LIG1 0.0718
7099 26 H5 30.7186 34.0762 60.2675 H 1 LIG1 0.0713
7100 27 H6 30.8704 36.5101 60.7165 H 1 LIG1 0.0978
7101 28 H7 32.5191 36.2904 61.3503 H 1 LIG1 0.1037
7102 29 H8 32.2738 33.9267 58.6373 H 1 LIG1 0.2283
7103 30 H9 32.9150 40.8972 59.4748 H 1 LIG1 0.4289
7104 31 H10 33.5569 41.3655 57.9944 H 1 LIG1 0.4253
7105 32 H11 35.1368 37.4845 52.5108 H 1 LIG1 0.1602
7106 33 H12 36.1328 38.9983 50.5152 H 1 LIG1 0.1595
7107 34 H13 36.1650 41.4759 51.3647 H 1 LIG1 0.2142
7108@<TRIPOS>BOND
7109 1 1 2 1
7110 2 1 22 1
7111 3 1 23 1
7112 4 1 24 1
7113 5 2 3 1
7114 6 2 25 1
7115 7 2 26 1
7116 8 3 4 1
7117 9 3 27 1
7118 10 3 28 1
7119 11 4 8 1
7120 12 4 5 1
7121 13 5 6 2
7122 14 5 29 1
7123 15 6 7 1
7124 16 7 21 1
7125 17 7 8 2
7126 18 8 9 1
7127 19 9 10 2
7128 20 10 11 1
7129 21 10 12 1
7130 22 11 30 1
7131 23 11 31 1
7132 24 12 21 1
7133 25 12 13 1
7134 26 13 14 2
7135 27 14 15 1
7136 28 14 20 1
7137 29 15 19 1
7138 30 15 16 2
7139 31 16 17 1
7140 32 16 32 1
7141 33 17 18 2
7142 34 17 33 1
7143 35 18 19 1
7144 36 18 34 1
7145 37 20 21 2
7146########## Name: CHEMBL113542
7147########## Protonation: none
7148########## SMILES: CC1CCCN(C(=O)C2=CN3N=C(C4=CC=C(Br)O4)N=C3C(N)=C2)C1
7149########## Long Name: NO_LONG_NAME
7150########## FlexRecCode: 1
7151########## Number: 19
7152########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL113542_0.db2.gz
7153########## Rank: 1
7154########## Setnum: 60
7155########## Matchnum: 7620
7156########## Cloud: 1
7157########## Electrostatic: -3.075249
7158########## Gist: 0.000000
7159########## Van der Waals: -30.750191
7160########## Ligand Polar Desolv: 2.543366
7161########## Ligand Apolar Desolv: -1.185065
7162########## Internal Energy: 0.000000
7163########## Receptor Energy: 0.000000
7164########## Receptor Desolvation: 0.000000
7165########## Receptor Hydrophobic: 0.000000
7166########## Total Energy: -32.467136
7167########## Ligand Charge: 0.000000
7168########## Arbitrary: +999.9990
7169########## Ligand Energy: 0.000000
7170
7171@<TRIPOS>MOLECULE
7172 CHEMBL113542 none
7173 43 46 0 0 0
7174
7175
7176
7177@<TRIPOS>ATOM
7178 1 C1 29.4663 36.1204 65.7716 C.3 1 LIG1 -0.1471
7179 2 C2 30.3709 36.4827 64.5920 C.3 1 LIG1 -0.1067
7180 3 C3 31.6681 37.1038 65.1150 C.3 1 LIG1 -0.1171
7181 4 C4 32.5597 37.4966 63.9348 C.3 1 LIG1 -0.1357
7182 5 C5 32.9145 36.2432 63.1287 C.3 1 LIG1 0.1032
7183 6 N1 31.6715 35.5603 62.7448 N.am 1 LIG1 -0.6011
7184 7 C6 31.4265 35.2535 61.4556 C.2 1 LIG1 0.5772
7185 8 O1 30.7532 34.2792 61.1799 O.2 1 LIG1 -0.5162
7186 9 C7 31.9756 36.1003 60.3780 C.2 1 LIG1 -0.0861
7187 10 C8 32.2806 35.5484 59.1542 C.2 1 LIG1 0.0766
7188 11 N2 32.7858 36.3188 58.1589 N.pl3 1 LIG1 -0.2495
7189 12 N3 33.1801 36.0365 56.8426 N.2 1 LIG1 -0.2944
7190 13 C9 33.6015 37.1724 56.3139 C.2 1 LIG1 0.3270
7191 14 C10 34.1108 37.3373 54.9368 C.2 1 LIG1 0.0760
7192 15 C11 34.2193 36.3547 54.0034 C.2 1 LIG1 -0.1406
7193 16 C12 34.7479 36.9535 52.8430 C.2 1 LIG1 -0.1555
7194 17 C13 34.9345 38.2600 53.1225 C.2 1 LIG1 -0.0099
7195 18 Br1 35.6239 39.5554 51.9300 Br 1 LIG1 0.0666
7196 19 O2 34.5431 38.4888 54.3863 O.3 1 LIG1 -0.1375
7197 20 N4 33.4946 38.1469 57.2199 N.2 1 LIG1 -0.5155
7198 21 C14 33.0021 37.6553 58.3484 C.2 1 LIG1 0.2549
7199 22 C15 32.6978 38.2510 59.5957 C.2 1 LIG1 0.2544
7200 23 N5 32.9160 39.6164 59.7958 N.pl3 1 LIG1 -0.8450
7201 24 C16 32.1844 37.4826 60.5987 C.2 1 LIG1 -0.1573
7202 25 C17 30.7008 35.2178 63.7932 C.3 1 LIG1 0.1148
7203 26 H1 29.2318 37.0207 66.3396 H 1 LIG1 0.0581
7204 27 H2 28.5438 35.6754 65.3988 H 1 LIG1 0.0605
7205 28 H3 29.9789 35.4070 66.4169 H 1 LIG1 0.0593
7206 29 H4 29.8592 37.1971 63.9471 H 1 LIG1 0.0755
7207 30 H5 31.4344 37.9905 65.7044 H 1 LIG1 0.0687
7208 31 H6 32.1911 36.3801 65.7401 H 1 LIG1 0.0668
7209 32 H7 32.0278 38.2017 63.2960 H 1 LIG1 0.0692
7210 33 H8 33.4731 37.9602 64.3074 H 1 LIG1 0.0786
7211 34 H9 33.4661 36.5288 62.2329 H 1 LIG1 0.0842
7212 35 H10 33.5242 35.5769 63.7388 H 1 LIG1 0.0764
7213 36 H11 32.1166 34.4943 58.9857 H 1 LIG1 0.1775
7214 37 H12 33.9521 35.3157 54.1276 H 1 LIG1 0.1705
7215 38 H13 34.9635 36.4601 51.9068 H 1 LIG1 0.1710
7216 39 H14 33.2773 40.1600 59.0784 H 1 LIG1 0.4140
7217 40 H15 32.7060 40.0207 60.6522 H 1 LIG1 0.4116
7218 41 H16 31.9474 37.9234 61.5557 H 1 LIG1 0.1537
7219 42 H17 31.1300 34.4677 64.4577 H 1 LIG1 0.0733
7220 43 H18 29.7918 34.8268 63.3361 H 1 LIG1 0.0959
7221@<TRIPOS>BOND
7222 1 1 2 1
7223 2 1 26 1
7224 3 1 27 1
7225 4 1 28 1
7226 5 2 25 1
7227 6 2 3 1
7228 7 2 29 1
7229 8 3 4 1
7230 9 3 30 1
7231 10 3 31 1
7232 11 4 5 1
7233 12 4 32 1
7234 13 4 33 1
7235 14 5 6 1
7236 15 5 34 1
7237 16 5 35 1
7238 17 6 7 am
7239 18 6 25 1
7240 19 7 8 2
7241 20 7 9 1
7242 21 9 24 1
7243 22 9 10 2
7244 23 10 11 1
7245 24 10 36 1
7246 25 11 21 1
7247 26 11 12 1
7248 27 12 13 2
7249 28 13 14 1
7250 29 13 20 1
7251 30 14 19 1
7252 31 14 15 2
7253 32 15 16 1
7254 33 15 37 1
7255 34 16 17 2
7256 35 16 38 1
7257 36 17 18 1
7258 37 17 19 1
7259 38 20 21 2
7260 39 21 22 1
7261 40 22 23 1
7262 41 22 24 2
7263 42 23 39 1
7264 43 23 40 1
7265 44 24 41 1
7266 45 25 42 1
7267 46 25 43 1
7268########## Name: CHEMBL312449
7269########## Protonation: none
7270########## SMILES: CCC1=NN=C2N1C1=CC(Cl)=C(Cl)C=C1N=C2N
7271########## Long Name: NO_LONG_NAME
7272########## FlexRecCode: 1
7273########## Number: 42
7274########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL312449_0.db2.gz
7275########## Rank: 1
7276########## Setnum: 1
7277########## Matchnum: 7025
7278########## Cloud: 1
7279########## Electrostatic: -6.740589
7280########## Gist: 0.000000
7281########## Van der Waals: -26.651318
7282########## Ligand Polar Desolv: 1.588870
7283########## Ligand Apolar Desolv: -1.284192
7284########## Internal Energy: 0.000000
7285########## Receptor Energy: 0.000000
7286########## Receptor Desolvation: 0.000000
7287########## Receptor Hydrophobic: 0.000000
7288########## Total Energy: -33.087231
7289########## Ligand Charge: 0.000000
7290########## Arbitrary: +999.9990
7291########## Ligand Energy: 0.000000
7292
7293@<TRIPOS>MOLECULE
7294 CHEMBL312449 none
7295 27 29 0 0 0
7296
7297
7298
7299@<TRIPOS>ATOM
7300 1 C1 31.3691 33.8459 60.3976 C.3 1 LIG1 -0.1563
7301 2 C2 31.9477 34.4801 59.1313 C.3 1 LIG1 -0.0495
7302 3 C3 32.2617 35.9304 59.3942 C.2 1 LIG1 0.2042
7303 4 N1 32.0823 36.5694 60.5244 N.2 1 LIG1 -0.2601
7304 5 N2 32.4558 37.7959 60.4035 N.2 1 LIG1 -0.2277
7305 6 C4 32.8952 37.9995 59.1799 C.2 1 LIG1 0.1188
7306 7 N3 32.7835 36.8046 58.5120 N.pl3 1 LIG1 -0.3791
7307 8 C5 33.1794 36.7311 57.1867 C.ar 1 LIG1 0.0603
7308 9 C6 33.0775 35.5365 56.4861 C.ar 1 LIG1 -0.0903
7309 10 C7 33.4741 35.4729 55.1656 C.ar 1 LIG1 -0.0315
7310 11 Cl1 33.3431 33.9761 54.2961 Cl 1 LIG1 -0.0277
7311 12 C8 33.9770 36.5998 54.5285 C.ar 1 LIG1 -0.0077
7312 13 Cl2 34.4710 36.5035 52.8670 Cl 1 LIG1 -0.0256
7313 14 C9 34.0856 37.7931 55.2067 C.ar 1 LIG1 -0.0686
7314 15 C10 33.6876 37.8748 56.5470 C.ar 1 LIG1 0.1720
7315 16 N4 33.7950 39.0530 57.2130 N.2 1 LIG1 -0.5479
7316 17 C11 33.4349 39.1626 58.4715 C.2 1 LIG1 0.5236
7317 18 N5 33.5555 40.3755 59.1232 N.pl3 1 LIG1 -0.7963
7318 19 H1 31.1419 32.7968 60.2074 H 1 LIG1 0.0700
7319 20 H2 32.0967 33.9193 61.2059 H 1 LIG1 0.0567
7320 21 H3 30.4563 34.3695 60.6818 H 1 LIG1 0.0811
7321 22 H4 32.8606 33.9564 58.8472 H 1 LIG1 0.1154
7322 23 H5 31.2202 34.4066 58.3229 H 1 LIG1 0.0919
7323 24 H6 32.6876 34.6559 56.9751 H 1 LIG1 0.1600
7324 25 H7 34.4779 38.6657 54.7055 H 1 LIG1 0.1666
7325 26 H8 33.2828 40.4571 60.0505 H 1 LIG1 0.4227
7326 27 H9 33.9131 41.1451 58.6534 H 1 LIG1 0.4251
7327@<TRIPOS>BOND
7328 1 1 2 1
7329 2 1 19 1
7330 3 1 20 1
7331 4 1 21 1
7332 5 2 3 1
7333 6 2 22 1
7334 7 2 23 1
7335 8 3 7 1
7336 9 3 4 2
7337 10 4 5 1
7338 11 5 6 2
7339 12 6 17 1
7340 13 6 7 1
7341 14 7 8 1
7342 15 8 15 ar
7343 16 8 9 ar
7344 17 9 10 ar
7345 18 9 24 1
7346 19 10 11 1
7347 20 10 12 ar
7348 21 12 13 1
7349 22 12 14 ar
7350 23 14 15 ar
7351 24 14 25 1
7352 25 15 16 1
7353 26 16 17 2
7354 27 17 18 1
7355 28 18 26 1
7356 29 18 27 1
7357########## Name: CHEMBL303198
7358########## Protonation: none
7359########## SMILES: NC1=NC2=CC=C(Cl)C=C2N2C(C3=CC=CC=C3)=NN=C12
7360########## Long Name: NO_LONG_NAME
7361########## FlexRecCode: 1
7362########## Number: 2
7363########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL303198_0.db2.gz
7364########## Rank: 1
7365########## Setnum: 1
7366########## Matchnum: 1489
7367########## Cloud: 1
7368########## Electrostatic: -2.702595
7369########## Gist: 0.000000
7370########## Van der Waals: -27.544649
7371########## Ligand Polar Desolv: 2.238312
7372########## Ligand Apolar Desolv: -2.066921
7373########## Internal Energy: 0.000000
7374########## Receptor Energy: 0.000000
7375########## Receptor Desolvation: 0.000000
7376########## Receptor Hydrophobic: 0.000000
7377########## Total Energy: -30.075853
7378########## Ligand Charge: 0.000000
7379########## Arbitrary: +999.9990
7380########## Ligand Energy: 0.000000
7381
7382@<TRIPOS>MOLECULE
7383 CHEMBL303198 none
7384 31 34 0 0 0
7385
7386
7387
7388@<TRIPOS>ATOM
7389 1 N1 32.5594 38.6675 60.2955 N.pl3 1 LIG1 -0.7996
7390 2 C1 32.9312 38.3603 59.0000 C.2 1 LIG1 0.5153
7391 3 N2 33.4115 39.2970 58.2134 N.2 1 LIG1 -0.5446
7392 4 C2 33.7854 39.0254 56.9371 C.ar 1 LIG1 0.1565
7393 5 C3 34.2937 40.0478 56.1258 C.ar 1 LIG1 -0.0748
7394 6 C4 34.6734 39.7741 54.8319 C.ar 1 LIG1 -0.0832
7395 7 C5 34.5564 38.4887 54.3220 C.ar 1 LIG1 -0.0316
7396 8 Cl1 35.0408 38.1611 52.6874 Cl 1 LIG1 -0.0490
7397 9 C6 34.0576 37.4687 55.1073 C.ar 1 LIG1 -0.1061
7398 10 C7 33.6691 37.7250 56.4158 C.ar 1 LIG1 0.0568
7399 11 N3 33.1684 36.7094 57.2112 N.pl3 1 LIG1 -0.3748
7400 12 C8 32.9300 35.3820 57.0304 C.2 1 LIG1 0.2374
7401 13 C9 33.1758 34.6062 55.7965 C.ar 1 LIG1 -0.0360
7402 14 C10 32.1771 34.4955 54.8275 C.ar 1 LIG1 -0.0960
7403 15 C11 32.4131 33.7698 53.6782 C.ar 1 LIG1 -0.1143
7404 16 C12 33.6362 33.1526 53.4849 C.ar 1 LIG1 -0.0936
7405 17 C13 34.6303 33.2583 54.4414 C.ar 1 LIG1 -0.1151
7406 18 C14 34.4095 33.9857 55.5926 C.ar 1 LIG1 -0.0700
7407 19 N4 32.4383 34.9166 58.1643 N.2 1 LIG1 -0.2436
7408 20 N5 32.3570 35.8646 59.0314 N.2 1 LIG1 -0.2329
7409 21 C15 32.7961 36.9892 58.5039 C.2 1 LIG1 0.1271
7410 22 H1 32.2107 37.9743 60.8774 H 1 LIG1 0.4240
7411 23 H2 32.6512 39.5756 60.6240 H 1 LIG1 0.4217
7412 24 H3 34.3872 41.0506 56.5155 H 1 LIG1 0.1572
7413 25 H4 35.0645 40.5647 54.2088 H 1 LIG1 0.1506
7414 26 H5 33.9692 36.4710 54.7037 H 1 LIG1 0.1562
7415 27 H6 31.2219 34.9766 54.9773 H 1 LIG1 0.1259
7416 28 H7 31.6412 33.6832 52.9278 H 1 LIG1 0.1349
7417 29 H8 33.8156 32.5854 52.5835 H 1 LIG1 0.1328
7418 30 H9 35.5827 32.7737 54.2846 H 1 LIG1 0.1356
7419 31 H10 35.1862 34.0674 56.3385 H 1 LIG1 0.1331
7420@<TRIPOS>BOND
7421 1 1 2 1
7422 2 1 22 1
7423 3 1 23 1
7424 4 2 21 1
7425 5 2 3 2
7426 6 3 4 1
7427 7 4 10 ar
7428 8 4 5 ar
7429 9 5 6 ar
7430 10 5 24 1
7431 11 6 7 ar
7432 12 6 25 1
7433 13 7 8 1
7434 14 7 9 ar
7435 15 9 10 ar
7436 16 9 26 1
7437 17 10 11 1
7438 18 11 21 1
7439 19 11 12 1
7440 20 12 13 1
7441 21 12 19 2
7442 22 13 18 ar
7443 23 13 14 ar
7444 24 14 15 ar
7445 25 14 27 1
7446 26 15 16 ar
7447 27 15 28 1
7448 28 16 17 ar
7449 29 16 29 1
7450 30 17 18 ar
7451 31 17 30 1
7452 32 18 31 1
7453 33 19 20 1
7454 34 20 21 2
7455########## Name: CHEMBL17859
7456########## Protonation: none
7457########## SMILES: NC1=C2N=CN(C3SC(CO)C(O)C3O)C2=NC(Cl)=N1
7458########## Long Name: NO_LONG_NAME
7459########## FlexRecCode: 1
7460########## Number: 16
7461########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL17859_0.db2.gz
7462########## Rank: 1
7463########## Setnum: 53
7464########## Matchnum: 96
7465########## Cloud: 1
7466########## Electrostatic: -6.793053
7467########## Gist: 0.000000
7468########## Van der Waals: -24.360359
7469########## Ligand Polar Desolv: 2.203501
7470########## Ligand Apolar Desolv: 0.444137
7471########## Internal Energy: 0.000000
7472########## Receptor Energy: 0.000000
7473########## Receptor Desolvation: 0.000000
7474########## Receptor Hydrophobic: 0.000000
7475########## Total Energy: -28.505774
7476########## Ligand Charge: 0.000000
7477########## Arbitrary: +999.9990
7478########## Ligand Energy: 0.000000
7479
7480@<TRIPOS>MOLECULE
7481 CHEMBL17859 none
7482 32 34 0 0 0
7483
7484
7485
7486@<TRIPOS>ATOM
7487 1 N1 33.4758 40.4970 58.8362 N.pl3 1 LIG1 -0.8096
7488 2 C1 33.3790 39.2345 58.2777 C.ar 1 LIG1 0.5250
7489 3 C2 33.7771 39.0035 56.9501 C.ar 1 LIG1 -0.1005
7490 4 N2 34.2877 39.7758 55.9607 N.2 1 LIG1 -0.4574
7491 5 C3 34.4828 39.0478 54.8999 C.2 1 LIG1 0.2852
7492 6 N3 34.1084 37.7597 55.1439 N.pl3 1 LIG1 -0.4395
7493 7 C4 34.1767 36.6432 54.1978 C.3 1 LIG1 0.1928
7494 8 S1 35.0951 35.2255 54.9262 S.3 1 LIG1 -0.2088
7495 9 C5 34.2270 33.9491 53.9256 C.3 1 LIG1 -0.0763
7496 10 C6 34.2027 32.6072 54.6601 C.3 1 LIG1 0.0890
7497 11 O1 35.4615 31.9514 54.4959 O.3 1 LIG1 -0.5724
7498 12 C7 32.8039 34.5307 53.8005 C.3 1 LIG1 0.0833
7499 13 O2 31.9764 33.9486 54.8099 O.3 1 LIG1 -0.5440
7500 14 C8 32.7754 36.0461 53.9537 C.3 1 LIG1 0.0935
7501 15 O3 31.9308 36.3834 55.0560 O.3 1 LIG1 -0.5300
7502 16 C9 33.6561 37.7008 56.4378 C.ar 1 LIG1 0.3216
7503 17 N4 33.1735 36.7410 57.2202 N.ar 1 LIG1 -0.5452
7504 18 C10 32.8123 37.0036 58.4599 C.ar 1 LIG1 0.4309
7505 19 Cl1 32.1884 35.7136 59.4399 Cl 1 LIG1 0.0340
7506 20 N5 32.9125 38.2116 58.9865 N.ar 1 LIG1 -0.5777
7507 21 H1 33.2034 40.6427 59.7557 H 1 LIG1 0.4135
7508 22 H2 33.8197 41.2352 58.3094 H 1 LIG1 0.4229
7509 23 H3 34.8819 39.4105 53.9642 H 1 LIG1 0.2259
7510 24 H4 34.6306 36.9608 53.2591 H 1 LIG1 0.1424
7511 25 H5 34.6923 33.8434 52.9455 H 1 LIG1 0.1190
7512 26 H6 34.0169 32.7768 55.7207 H 1 LIG1 0.0631
7513 27 H7 33.4106 31.9818 54.2481 H 1 LIG1 0.0744
7514 28 H8 36.2138 32.4518 54.8409 H 1 LIG1 0.3941
7515 29 H9 32.4010 34.2697 52.8219 H 1 LIG1 0.0822
7516 30 H10 31.9034 32.9861 54.7518 H 1 LIG1 0.3888
7517 31 H11 32.3585 36.4842 53.0469 H 1 LIG1 0.0885
7518 32 H12 31.8221 37.3347 55.1913 H 1 LIG1 0.3914
7519@<TRIPOS>BOND
7520 1 1 2 1
7521 2 1 21 1
7522 3 1 22 1
7523 4 2 20 ar
7524 5 2 3 ar
7525 6 3 16 ar
7526 7 3 4 1
7527 8 4 5 2
7528 9 5 6 1
7529 10 5 23 1
7530 11 6 7 1
7531 12 6 16 1
7532 13 7 14 1
7533 14 7 8 1
7534 15 7 24 1
7535 16 8 9 1
7536 17 9 10 1
7537 18 9 12 1
7538 19 9 25 1
7539 20 10 11 1
7540 21 10 26 1
7541 22 10 27 1
7542 23 11 28 1
7543 24 12 13 1
7544 25 12 14 1
7545 26 12 29 1
7546 27 13 30 1
7547 28 14 15 1
7548 29 14 31 1
7549 30 15 32 1
7550 31 16 17 ar
7551 32 17 18 ar
7552 33 18 19 1
7553 34 18 20 ar
7554########## Name: CHEMBL558291
7555########## Protonation: none
7556########## SMILES: NC1=NC(C(=O)NCC2=CC=CO2)=CC(C2=CC=CO2)=N1
7557########## Long Name: NO_LONG_NAME
7558########## FlexRecCode: 1
7559########## Number: 58
7560########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL558291_0.db2.gz
7561########## Rank: 1
7562########## Setnum: 111
7563########## Matchnum: 4412
7564########## Cloud: 1
7565########## Electrostatic: -5.489207
7566########## Gist: 0.000000
7567########## Van der Waals: -29.134588
7568########## Ligand Polar Desolv: 2.752237
7569########## Ligand Apolar Desolv: -0.945951
7570########## Internal Energy: 0.000000
7571########## Receptor Energy: 0.000000
7572########## Receptor Desolvation: 0.000000
7573########## Receptor Hydrophobic: 0.000000
7574########## Total Energy: -32.817509
7575########## Ligand Charge: 0.000000
7576########## Arbitrary: +999.9990
7577########## Ligand Energy: 0.000000
7578
7579@<TRIPOS>MOLECULE
7580 CHEMBL558291 none
7581 33 35 0 0 0
7582
7583
7584
7585@<TRIPOS>ATOM
7586 1 N1 33.3436 40.3603 59.2783 N.pl3 1 LIG1 -0.8156
7587 2 C1 33.3843 39.3904 58.2912 C.ar 1 LIG1 0.5816
7588 3 N2 33.0330 38.1511 58.5932 N.ar 1 LIG1 -0.5531
7589 4 C2 33.0575 37.1878 57.6723 C.ar 1 LIG1 0.1826
7590 5 C3 32.6606 35.8014 58.0235 C.2 1 LIG1 0.5764
7591 6 O1 32.6859 34.9297 57.1777 O.2 1 LIG1 -0.5142
7592 7 N3 32.2720 35.5096 59.2806 N.am 1 LIG1 -0.7059
7593 8 C4 31.8802 34.1411 59.6272 C.3 1 LIG1 0.2018
7594 9 C5 31.4922 34.0830 61.0823 C.2 1 LIG1 -0.0441
7595 10 C6 31.4943 35.1200 61.9390 C.2 1 LIG1 -0.1778
7596 11 C7 31.0639 34.6194 63.1892 C.2 1 LIG1 -0.2186
7597 12 C8 30.8246 33.3064 63.0216 C.2 1 LIG1 -0.0246
7598 13 O2 31.0801 32.9883 61.7420 O.3 1 LIG1 -0.1707
7599 14 C9 33.4597 37.4992 56.3780 C.ar 1 LIG1 -0.2131
7600 15 C10 33.8248 38.8242 56.0957 C.ar 1 LIG1 0.3056
7601 16 C11 34.2588 39.2087 54.7396 C.2 1 LIG1 -0.0058
7602 17 C12 34.3465 38.3795 53.6633 C.2 1 LIG1 -0.1258
7603 18 C13 34.7995 39.1620 52.5850 C.2 1 LIG1 -0.2245
7604 19 C14 34.9649 40.4176 53.0492 C.2 1 LIG1 -0.0033
7605 20 O3 34.6320 40.4431 54.3486 O.3 1 LIG1 -0.1620
7606 21 N4 33.7685 39.7308 57.0705 N.ar 1 LIG1 -0.5444
7607 22 H1 33.5926 41.2745 59.0705 H 1 LIG1 0.4182
7608 23 H2 33.0623 40.1265 60.1767 H 1 LIG1 0.4182
7609 24 H3 32.2518 36.2057 59.9558 H 1 LIG1 0.4159
7610 25 H4 31.0321 33.8393 59.0126 H 1 LIG1 0.1056
7611 26 H5 32.7176 33.4669 59.4472 H 1 LIG1 0.0914
7612 27 H6 31.7721 36.1394 61.7148 H 1 LIG1 0.1520
7613 28 H7 30.9497 35.1830 64.1033 H 1 LIG1 0.1522
7614 29 H8 30.4813 32.6245 63.7855 H 1 LIG1 0.2066
7615 30 H9 33.4904 36.7406 55.6099 H 1 LIG1 0.1637
7616 31 H10 34.1135 37.3251 53.6413 H 1 LIG1 0.1605
7617 32 H11 34.9809 38.8214 51.5762 H 1 LIG1 0.1578
7618 33 H12 35.3051 41.2633 52.4699 H 1 LIG1 0.2135
7619@<TRIPOS>BOND
7620 1 1 2 1
7621 2 1 22 1
7622 3 1 23 1
7623 4 2 21 ar
7624 5 2 3 ar
7625 6 3 4 ar
7626 7 4 5 1
7627 8 4 14 ar
7628 9 5 6 2
7629 10 5 7 am
7630 11 7 8 1
7631 12 7 24 1
7632 13 8 9 1
7633 14 8 25 1
7634 15 8 26 1
7635 16 9 13 1
7636 17 9 10 2
7637 18 10 11 1
7638 19 10 27 1
7639 20 11 12 2
7640 21 11 28 1
7641 22 12 13 1
7642 23 12 29 1
7643 24 14 15 ar
7644 25 14 30 1
7645 26 15 16 1
7646 27 15 21 ar
7647 28 16 20 1
7648 29 16 17 2
7649 30 17 18 1
7650 31 17 31 1
7651 32 18 19 2
7652 33 18 32 1
7653 34 19 20 1
7654 35 19 33 1
7655########## Name: CHEMBL183674
7656########## Protonation: none
7657########## SMILES: NC1=NC(C#CC(O)C2(O)CCC2)=CN2N=C(C3=CC=CO3)N=C12
7658########## Long Name: NO_LONG_NAME
7659########## FlexRecCode: 1
7660########## Number: 3
7661########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL183674_0.db2.gz
7662########## Rank: 1
7663########## Setnum: 11
7664########## Matchnum: 8424
7665########## Cloud: 1
7666########## Electrostatic: -4.245237
7667########## Gist: 0.000000
7668########## Van der Waals: -28.927563
7669########## Ligand Polar Desolv: 2.681832
7670########## Ligand Apolar Desolv: -0.339300
7671########## Internal Energy: 0.000000
7672########## Receptor Energy: 0.000000
7673########## Receptor Desolvation: 0.000000
7674########## Receptor Hydrophobic: 0.000000
7675########## Total Energy: -30.830267
7676########## Ligand Charge: 0.000000
7677########## Arbitrary: +999.9990
7678########## Ligand Energy: 0.000000
7679
7680@<TRIPOS>MOLECULE
7681 CHEMBL183674 none
7682 39 42 0 0 0
7683
7684
7685
7686@<TRIPOS>ATOM
7687 1 N1 33.2022 34.9274 56.6510 N.pl3 1 LIG1 -0.8042
7688 2 C1 33.1169 36.1475 57.3031 C.2 1 LIG1 0.4824
7689 3 N2 32.6660 36.2071 58.5388 N.2 1 LIG1 -0.5090
7690 4 C2 32.5755 37.3803 59.1883 C.2 1 LIG1 0.2332
7691 5 C3 32.0803 37.4067 60.5317 C.1 1 LIG1 -0.0980
7692 6 C4 31.6744 37.4284 61.6331 C.1 1 LIG1 -0.1484
7693 7 C5 31.1654 37.4555 63.0139 C.3 1 LIG1 0.2054
7694 8 O1 31.1603 38.8017 63.4934 O.3 1 LIG1 -0.5359
7695 9 C6 29.7407 36.8983 63.0434 C.3 1 LIG1 0.0763
7696 10 O2 28.8972 37.4785 62.0466 O.3 1 LIG1 -0.5346
7697 11 C7 29.6809 35.3622 63.0857 C.3 1 LIG1 -0.1635
7698 12 C8 28.5186 35.5133 64.0813 C.3 1 LIG1 -0.1363
7699 13 C9 29.1142 36.8829 64.4478 C.3 1 LIG1 -0.1143
7700 14 C10 32.9490 38.5462 58.5867 C.2 1 LIG1 0.0222
7701 15 N3 33.4207 38.5279 57.3095 N.pl3 1 LIG1 -0.2406
7702 16 N4 33.8749 39.5144 56.4266 N.2 1 LIG1 -0.2819
7703 17 C11 34.2123 38.8996 55.3033 C.2 1 LIG1 0.3295
7704 18 C12 34.7463 39.5599 54.0937 C.2 1 LIG1 0.0428
7705 19 C13 35.0906 38.9411 52.9333 C.2 1 LIG1 -0.1379
7706 20 C14 35.5470 39.9461 52.0574 C.2 1 LIG1 -0.2183
7707 21 C15 35.4596 41.1164 52.7195 C.2 1 LIG1 -0.0059
7708 22 O3 34.9708 40.8800 53.9476 O.3 1 LIG1 -0.1540
7709 23 N5 33.9947 37.5903 55.4359 N.2 1 LIG1 -0.4936
7710 24 C16 33.5203 37.3369 56.6448 C.2 1 LIG1 0.2080
7711 25 H1 33.5404 34.8854 55.7428 H 1 LIG1 0.4251
7712 26 H2 32.9275 34.1150 57.1043 H 1 LIG1 0.4202
7713 27 H3 31.8072 36.8457 63.6499 H 1 LIG1 0.1364
7714 28 H4 32.0325 39.2191 63.5025 H 1 LIG1 0.3861
7715 29 H5 29.2058 37.3396 61.1408 H 1 LIG1 0.3781
7716 30 H6 29.3880 34.9104 62.1379 H 1 LIG1 0.0760
7717 31 H7 30.5693 34.9023 63.5182 H 1 LIG1 0.0929
7718 32 H8 27.5405 35.5759 63.6044 H 1 LIG1 0.0857
7719 33 H9 28.5469 34.7922 64.8982 H 1 LIG1 0.0734
7720 34 H10 29.8478 36.8387 65.2527 H 1 LIG1 0.1002
7721 35 H11 28.3639 37.6587 64.5996 H 1 LIG1 0.0811
7722 36 H12 32.8705 39.4811 59.1217 H 1 LIG1 0.1860
7723 37 H13 35.0266 37.8837 52.7233 H 1 LIG1 0.1604
7724 38 H14 35.9005 39.8050 51.0467 H 1 LIG1 0.1600
7725 39 H15 35.7340 42.0843 52.3267 H 1 LIG1 0.2147
7726@<TRIPOS>BOND
7727 1 1 2 1
7728 2 1 25 1
7729 3 1 26 1
7730 4 2 24 1
7731 5 2 3 2
7732 6 3 4 1
7733 7 4 5 1
7734 8 4 14 2
7735 9 5 6 3
7736 10 6 7 1
7737 11 7 8 1
7738 12 7 9 1
7739 13 7 27 1
7740 14 8 28 1
7741 15 9 13 1
7742 16 9 10 1
7743 17 9 11 1
7744 18 10 29 1
7745 19 11 12 1
7746 20 11 30 1
7747 21 11 31 1
7748 22 12 13 1
7749 23 12 32 1
7750 24 12 33 1
7751 25 13 34 1
7752 26 13 35 1
7753 27 14 15 1
7754 28 14 36 1
7755 29 15 24 1
7756 30 15 16 1
7757 31 16 17 2
7758 32 17 18 1
7759 33 17 23 1
7760 34 18 22 1
7761 35 18 19 2
7762 36 19 20 1
7763 37 19 37 1
7764 38 20 21 2
7765 39 20 38 1
7766 40 21 22 1
7767 41 21 39 1
7768 42 23 24 2
7769########## Name: CHEMBL177330
7770########## Protonation: none
7771########## SMILES: NC1=NC(C2=CC=CC=N2)=CC2=NC(C3=CC=CO3)=NN21
7772########## Long Name: NO_LONG_NAME
7773########## FlexRecCode: 1
7774########## Number: 56
7775########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL177330_0.db2.gz
7776########## Rank: 1
7777########## Setnum: 1
7778########## Matchnum: 10432
7779########## Cloud: 1
7780########## Electrostatic: -6.691085
7781########## Gist: 0.000000
7782########## Van der Waals: -28.907032
7783########## Ligand Polar Desolv: 2.826688
7784########## Ligand Apolar Desolv: -1.691744
7785########## Internal Energy: 0.000000
7786########## Receptor Energy: 0.000000
7787########## Receptor Desolvation: 0.000000
7788########## Receptor Hydrophobic: 0.000000
7789########## Total Energy: -34.463173
7790########## Ligand Charge: 0.000000
7791########## Arbitrary: +999.9990
7792########## Ligand Energy: 0.000000
7793
7794@<TRIPOS>MOLECULE
7795 CHEMBL177330 none
7796 31 34 0 0 0
7797
7798
7799
7800@<TRIPOS>ATOM
7801 1 N1 33.3463 40.3936 59.2124 N.pl3 1 LIG1 -0.8074
7802 2 C1 33.2938 39.1954 58.5388 C.2 1 LIG1 0.6527
7803 3 N2 33.6868 39.1416 57.2870 N.2 1 LIG1 -0.5469
7804 4 C2 33.6549 37.9967 56.5870 C.2 1 LIG1 0.2402
7805 5 C3 34.1082 37.9796 55.1760 C.ar 1 LIG1 0.1584
7806 6 C4 34.5713 39.1534 54.5846 C.ar 1 LIG1 -0.1222
7807 7 C5 34.9914 39.1216 53.2657 C.ar 1 LIG1 -0.0805
7808 8 C6 34.9345 37.9162 52.5814 C.ar 1 LIG1 -0.1558
7809 9 C7 34.4633 36.7889 53.2306 C.ar 1 LIG1 0.1043
7810 10 N3 34.0749 36.8452 54.4875 N.ar 1 LIG1 -0.4634
7811 11 C8 33.2003 36.8332 57.1801 C.2 1 LIG1 -0.1736
7812 12 C9 32.7780 36.8854 58.5213 C.2 1 LIG1 0.3474
7813 13 N4 32.3013 35.9837 59.3650 N.2 1 LIG1 -0.5173
7814 14 C10 32.0503 36.5617 60.5437 C.2 1 LIG1 0.3533
7815 15 C11 31.5102 35.8735 61.7349 C.2 1 LIG1 0.0357
7816 16 C12 31.1925 34.5544 61.8186 C.2 1 LIG1 -0.1258
7817 17 C13 30.7172 34.3336 63.1264 C.2 1 LIG1 -0.2192
7818 18 C14 30.7677 35.5165 63.7698 C.2 1 LIG1 -0.0073
7819 19 O1 31.2527 36.4433 62.9281 O.3 1 LIG1 -0.1607
7820 20 N5 32.3612 37.8441 60.4779 N.2 1 LIG1 -0.3184
7821 21 N6 32.8403 38.0847 59.1838 N.pl3 1 LIG1 -0.3588
7822 22 H1 33.0637 40.4418 60.1392 H 1 LIG1 0.4249
7823 23 H2 33.6697 41.1894 58.7620 H 1 LIG1 0.4296
7824 24 H3 34.6017 40.0749 55.1471 H 1 LIG1 0.1485
7825 25 H4 35.3550 40.0153 52.7804 H 1 LIG1 0.1415
7826 26 H5 35.2545 37.8583 51.5515 H 1 LIG1 0.1412
7827 27 H6 34.4173 35.8491 52.7005 H 1 LIG1 0.1652
7828 28 H7 33.1697 35.9063 56.6266 H 1 LIG1 0.1773
7829 29 H8 31.2860 33.8181 61.0341 H 1 LIG1 0.1637
7830 30 H9 30.3768 33.3939 63.5359 H 1 LIG1 0.1600
7831 31 H10 30.4712 35.6895 64.7939 H 1 LIG1 0.2137
7832@<TRIPOS>BOND
7833 1 1 2 1
7834 2 1 22 1
7835 3 1 23 1
7836 4 2 21 1
7837 5 2 3 2
7838 6 3 4 1
7839 7 4 5 1
7840 8 4 11 2
7841 9 5 10 ar
7842 10 5 6 ar
7843 11 6 7 ar
7844 12 6 24 1
7845 13 7 8 ar
7846 14 7 25 1
7847 15 8 9 ar
7848 16 8 26 1
7849 17 9 10 ar
7850 18 9 27 1
7851 19 11 12 1
7852 20 11 28 1
7853 21 12 21 1
7854 22 12 13 2
7855 23 13 14 1
7856 24 14 15 1
7857 25 14 20 2
7858 26 15 19 1
7859 27 15 16 2
7860 28 16 17 1
7861 29 16 29 1
7862 30 17 18 2
7863 31 17 30 1
7864 32 18 19 1
7865 33 18 31 1
7866 34 20 21 1
7867########## Name: CHEMBL272679
7868########## Protonation: none
7869########## SMILES: CC1=CC=C(C2=NC(NC(=O)CC3CC[NH+](C)CC3)=CC(N3N=C(C)C=C3C)=N2)O1
7870########## Long Name: NO_LONG_NAME
7871########## FlexRecCode: 1
7872########## Number: 32
7873########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL272679_0.db2.gz
7874########## Rank: 1
7875########## Setnum: 104
7876########## Matchnum: 2183
7877########## Cloud: 1
7878########## Electrostatic: -5.378590
7879########## Gist: 0.000000
7880########## Van der Waals: -21.384426
7881########## Ligand Polar Desolv: 4.521092
7882########## Ligand Apolar Desolv: -1.638834
7883########## Internal Energy: 0.000000
7884########## Receptor Energy: 0.000000
7885########## Receptor Desolvation: 0.000000
7886########## Receptor Hydrophobic: 0.000000
7887########## Total Energy: -23.880756
7888########## Ligand Charge: 1.000000
7889########## Arbitrary: +999.9990
7890########## Ligand Energy: 0.000000
7891
7892@<TRIPOS>MOLECULE
7893 CHEMBL272679 none
7894 59 62 0 0 0
7895
7896
7897
7898@<TRIPOS>ATOM
7899 1 C1 27.2817 38.6432 70.9791 C.3 1 LIG1 -0.0827
7900 2 C2 28.0225 38.2935 69.7143 C.2 1 LIG1 0.0300
7901 3 C3 29.1911 38.8339 69.3125 C.2 1 LIG1 -0.2286
7902 4 C4 29.5263 38.2282 68.0871 C.2 1 LIG1 -0.1113
7903 5 C5 28.5338 37.3414 67.8039 C.2 1 LIG1 0.0073
7904 6 C6 28.4614 36.4738 66.6125 C.ar 1 LIG1 0.4629
7905 7 N1 27.8453 35.3008 66.7020 N.ar 1 LIG1 -0.5074
7906 8 C7 27.7618 34.4952 65.6490 C.ar 1 LIG1 0.4314
7907 9 N2 27.1144 33.2681 65.7504 N.am 1 LIG1 -0.6515
7908 10 C8 26.5003 32.7393 64.6735 C.2 1 LIG1 0.5067
7909 11 O1 26.5122 33.3331 63.6162 O.2 1 LIG1 -0.4646
7910 12 C9 25.7989 31.4100 64.7832 C.3 1 LIG1 -0.1381
7911 13 C10 25.8508 30.6930 63.4327 C.3 1 LIG1 -0.0856
7912 14 C11 25.5982 29.1964 63.6373 C.3 1 LIG1 -0.1508
7913 15 C12 25.5724 28.4982 62.2760 C.3 1 LIG1 -0.0043
7914 16 N3 24.5014 29.0682 61.4499 N.4 1 LIG1 -0.3856
7915 17 H1 23.6208 28.9797 61.9344 H 1 LIG1 0.4236
7916 18 C13 24.4311 28.3438 60.1738 C.3 1 LIG1 -0.0473
7917 19 C14 24.7745 30.4867 61.1896 C.3 1 LIG1 -0.0054
7918 20 C15 24.7696 31.2615 62.5091 C.3 1 LIG1 -0.1436
7919 21 C16 28.3305 34.8952 64.4418 C.ar 1 LIG1 -0.2610
7920 22 C17 28.9679 36.1307 64.3856 C.ar 1 LIG1 0.4604
7921 23 N4 29.5511 36.5715 63.1961 N.pl3 1 LIG1 -0.3379
7922 24 N5 29.1239 36.2545 61.9001 N.2 1 LIG1 -0.2868
7923 25 C18 29.9170 36.8528 61.0493 C.2 1 LIG1 0.1072
7924 26 C19 29.8145 36.7807 59.5475 C.3 1 LIG1 -0.0781
7925 27 C20 30.8769 37.5717 61.7713 C.2 1 LIG1 -0.2562
7926 28 C21 30.6310 37.3895 63.0887 C.2 1 LIG1 0.1171
7927 29 C22 31.4174 37.9798 64.2307 C.3 1 LIG1 -0.1094
7928 30 N6 29.0095 36.8880 65.4757 N.ar 1 LIG1 -0.5438
7929 31 O2 27.6318 37.3888 68.8039 O.3 1 LIG1 -0.1510
7930 32 H2 27.8338 39.4093 71.5235 H 1 LIG1 0.0816
7931 33 H3 26.2904 39.0198 70.7271 H 1 LIG1 0.0932
7932 34 H4 27.1851 37.7537 71.6015 H 1 LIG1 0.0932
7933 35 H5 29.7615 39.5892 69.8326 H 1 LIG1 0.1572
7934 36 H6 30.4017 38.4287 67.4873 H 1 LIG1 0.1626
7935 37 H7 27.1049 32.7931 66.5961 H 1 LIG1 0.4266
7936 38 H8 26.2941 30.7992 65.5381 H 1 LIG1 0.1061
7937 39 H9 24.7595 31.5701 65.0698 H 1 LIG1 0.1114
7938 40 H10 26.8312 30.8395 62.9795 H 1 LIG1 0.1006
7939 41 H11 26.3950 28.7730 64.2486 H 1 LIG1 0.1291
7940 42 H12 24.6402 29.0542 64.1376 H 1 LIG1 0.0843
7941 43 H13 26.5308 28.6409 61.7768 H 1 LIG1 0.1297
7942 44 H14 25.3928 27.4325 62.4182 H 1 LIG1 0.1305
7943 45 H15 23.6361 28.7664 59.5594 H 1 LIG1 0.1237
7944 46 H16 25.3829 28.4366 59.6506 H 1 LIG1 0.1234
7945 47 H17 24.2225 27.2912 60.3646 H 1 LIG1 0.1215
7946 48 H18 25.7499 30.5870 60.7136 H 1 LIG1 0.1292
7947 49 H19 24.0060 30.8891 60.5296 H 1 LIG1 0.1318
7948 50 H20 23.7945 31.1621 62.9860 H 1 LIG1 0.0905
7949 51 H21 24.9743 32.3142 62.3139 H 1 LIG1 0.1142
7950 52 H22 28.2783 34.2606 63.5696 H 1 LIG1 0.1623
7951 53 H23 30.6086 37.3785 59.1002 H 1 LIG1 0.0854
7952 54 H24 29.9148 35.7441 59.2257 H 1 LIG1 0.0861
7953 55 H25 28.8460 37.1676 59.2304 H 1 LIG1 0.0779
7954 56 H26 31.6715 38.1699 61.3504 H 1 LIG1 0.1616
7955 57 H27 32.2265 38.5941 63.8356 H 1 LIG1 0.0788
7956 58 H28 30.7600 38.5957 64.8445 H 1 LIG1 0.1030
7957 59 H29 31.8344 37.1766 64.8383 H 1 LIG1 0.0886
7958@<TRIPOS>BOND
7959 1 1 2 1
7960 2 1 32 1
7961 3 1 33 1
7962 4 1 34 1
7963 5 2 31 1
7964 6 2 3 2
7965 7 3 4 1
7966 8 3 35 1
7967 9 4 5 2
7968 10 4 36 1
7969 11 5 6 1
7970 12 5 31 1
7971 13 6 30 ar
7972 14 6 7 ar
7973 15 7 8 ar
7974 16 8 9 1
7975 17 8 21 ar
7976 18 9 10 am
7977 19 9 37 1
7978 20 10 11 2
7979 21 10 12 1
7980 22 12 13 1
7981 23 12 38 1
7982 24 12 39 1
7983 25 13 20 1
7984 26 13 14 1
7985 27 13 40 1
7986 28 14 15 1
7987 29 14 41 1
7988 30 14 42 1
7989 31 15 16 1
7990 32 15 43 1
7991 33 15 44 1
7992 34 16 17 1
7993 35 16 18 1
7994 36 16 19 1
7995 37 18 45 1
7996 38 18 46 1
7997 39 18 47 1
7998 40 19 20 1
7999 41 19 48 1
8000 42 19 49 1
8001 43 20 50 1
8002 44 20 51 1
8003 45 21 22 ar
8004 46 21 52 1
8005 47 22 23 1
8006 48 22 30 ar
8007 49 23 28 1
8008 50 23 24 1
8009 51 24 25 2
8010 52 25 26 1
8011 53 25 27 1
8012 54 26 53 1
8013 55 26 54 1
8014 56 26 55 1
8015 57 27 28 2
8016 58 27 56 1
8017 59 28 29 1
8018 60 29 57 1
8019 61 29 58 1
8020 62 29 59 1
8021########## Name: CHEMBL190
8022########## Protonation: none
8023########## SMILES: CN1C2=C(N=CN2)C(=O)N(C)C1=O
8024########## Long Name: NO_LONG_NAME
8025########## FlexRecCode: 1
8026########## Number: 58
8027########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL190_0.db2.gz
8028########## Rank: 1
8029########## Setnum: 1
8030########## Matchnum: 3679
8031########## Cloud: 1
8032########## Electrostatic: -5.569955
8033########## Gist: 0.000000
8034########## Van der Waals: -16.607037
8035########## Ligand Polar Desolv: 3.416850
8036########## Ligand Apolar Desolv: -0.814433
8037########## Internal Energy: 0.000000
8038########## Receptor Energy: 0.000000
8039########## Receptor Desolvation: 0.000000
8040########## Receptor Hydrophobic: 0.000000
8041########## Total Energy: -19.574574
8042########## Ligand Charge: 0.000000
8043########## Arbitrary: +999.9990
8044########## Ligand Energy: 0.000000
8045
8046@<TRIPOS>MOLECULE
8047 CHEMBL190 none
8048 21 22 0 0 0
8049
8050
8051
8052@<TRIPOS>ATOM
8053 1 C1 33.5435 40.5125 58.6740 C.3 1 LIG1 0.0671
8054 2 N1 33.4182 39.1558 58.1354 N.am 1 LIG1 -0.5186
8055 3 C2 32.9244 38.1503 58.9345 C.2 1 LIG1 0.2730
8056 4 C3 32.8094 36.8666 58.4146 C.2 1 LIG1 -0.0957
8057 5 N2 32.3046 36.0774 59.3930 N.2 1 LIG1 -0.4098
8058 6 C4 32.1092 36.7955 60.4609 C.2 1 LIG1 0.2107
8059 7 N3 32.4808 38.0858 60.2175 N.pl3 1 LIG1 -0.5587
8060 8 C5 33.2221 36.6394 57.0286 C.2 1 LIG1 0.5943
8061 9 O1 33.1399 35.5326 56.5282 O.2 1 LIG1 -0.4805
8062 10 N4 33.6955 37.6854 56.3175 N.am 1 LIG1 -0.5546
8063 11 C6 34.1147 37.4840 54.9282 C.3 1 LIG1 0.0822
8064 12 C7 33.7821 38.9094 56.8646 C.2 1 LIG1 0.7150
8065 13 O2 34.2137 39.8244 56.1900 O.2 1 LIG1 -0.5296
8066 14 H1 33.2047 40.5249 59.7100 H 1 LIG1 0.1141
8067 15 H2 34.5864 40.8264 58.6290 H 1 LIG1 0.0777
8068 16 H3 32.9326 41.1955 58.0838 H 1 LIG1 0.0780
8069 17 H4 31.7136 36.4269 61.3958 H 1 LIG1 0.2334
8070 18 H5 32.4368 38.8231 60.8464 H 1 LIG1 0.4309
8071 19 H6 34.4661 38.4291 54.5141 H 1 LIG1 0.1052
8072 20 H7 34.9203 36.7506 54.8945 H 1 LIG1 0.0828
8073 21 H8 33.2695 37.1225 54.3425 H 1 LIG1 0.0830
8074@<TRIPOS>BOND
8075 1 1 2 1
8076 2 1 14 1
8077 3 1 15 1
8078 4 1 16 1
8079 5 2 12 am
8080 6 2 3 1
8081 7 3 7 1
8082 8 3 4 2
8083 9 4 5 1
8084 10 4 8 1
8085 11 5 6 2
8086 12 6 7 1
8087 13 6 17 1
8088 14 7 18 1
8089 15 8 9 2
8090 16 8 10 am
8091 17 10 11 1
8092 18 10 12 am
8093 19 11 19 1
8094 20 11 20 1
8095 21 11 21 1
8096 22 12 13 2
8097########## Name: CHEMBL165760
8098########## Protonation: none
8099########## SMILES: COC1=CC=CC(C2=NNC(CC3=CC=C(C)C(C)=C3)=N2)=C1
8100########## Long Name: NO_LONG_NAME
8101########## FlexRecCode: 1
8102########## Number: 27
8103########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL165760_0.db2.gz
8104########## Rank: 1
8105########## Setnum: 126
8106########## Matchnum: 4399
8107########## Cloud: 1
8108########## Electrostatic: -3.332772
8109########## Gist: 0.000000
8110########## Van der Waals: -28.511116
8111########## Ligand Polar Desolv: 2.646884
8112########## Ligand Apolar Desolv: -1.869473
8113########## Internal Energy: 0.000000
8114########## Receptor Energy: 0.000000
8115########## Receptor Desolvation: 0.000000
8116########## Receptor Hydrophobic: 0.000000
8117########## Total Energy: -31.066477
8118########## Ligand Charge: 0.000000
8119########## Arbitrary: +999.9990
8120########## Ligand Energy: 0.000000
8121
8122@<TRIPOS>MOLECULE
8123 CHEMBL165760 none
8124 41 43 0 0 0
8125
8126
8127
8128@<TRIPOS>ATOM
8129 1 C1 34.3963 37.8414 53.8340 C.3 1 LIG1 0.0265
8130 2 O1 34.2782 38.9242 54.7591 O.3 1 LIG1 -0.3160
8131 3 C2 33.7651 38.6358 55.9840 C.ar 1 LIG1 0.1232
8132 4 C3 33.6177 39.6418 56.9288 C.ar 1 LIG1 -0.1927
8133 5 C4 33.0963 39.3529 58.1762 C.ar 1 LIG1 -0.0840
8134 6 C5 32.7198 38.0622 58.4890 C.ar 1 LIG1 -0.1112
8135 7 C6 32.8646 37.0464 57.5458 C.ar 1 LIG1 0.0229
8136 8 C7 32.4605 35.6579 57.8797 C.2 1 LIG1 0.2697
8137 9 N1 32.5539 34.6191 57.0790 N.2 1 LIG1 -0.2988
8138 10 N2 32.0637 33.5136 57.7931 N.pl3 1 LIG1 -0.4786
8139 11 C8 31.6996 33.9716 59.0044 C.2 1 LIG1 0.2949
8140 12 C9 31.1146 33.1458 60.1209 C.3 1 LIG1 -0.0002
8141 13 C10 30.8436 34.0299 61.3108 C.ar 1 LIG1 -0.0874
8142 14 C11 31.2083 33.6147 62.5777 C.ar 1 LIG1 -0.1130
8143 15 C12 30.9598 34.4258 63.6693 C.ar 1 LIG1 -0.1185
8144 16 C13 30.3468 35.6523 63.4937 C.ar 1 LIG1 -0.0814
8145 17 C14 30.0757 36.5362 64.6839 C.3 1 LIG1 -0.1203
8146 18 C15 29.9833 36.0681 62.2265 C.ar 1 LIG1 -0.0865
8147 19 C16 29.3155 37.4055 62.0351 C.3 1 LIG1 -0.1183
8148 20 C17 30.2352 35.2589 61.1347 C.ar 1 LIG1 -0.0851
8149 21 N3 31.9455 35.2543 59.0488 N.2 1 LIG1 -0.5169
8150 22 C18 33.3841 37.3389 56.2877 C.ar 1 LIG1 -0.1177
8151 23 H1 34.8186 38.2075 52.8981 H 1 LIG1 0.0567
8152 24 H2 35.0496 37.0756 54.2523 H 1 LIG1 0.1016
8153 25 H3 33.4110 37.4151 53.6458 H 1 LIG1 0.0567
8154 26 H4 33.9115 40.6530 56.6890 H 1 LIG1 0.1318
8155 27 H5 32.9834 40.1392 58.9080 H 1 LIG1 0.1325
8156 28 H6 32.3133 37.8396 59.4645 H 1 LIG1 0.1377
8157 29 H7 32.0003 32.5993 57.4753 H 1 LIG1 0.4421
8158 30 H8 30.1821 32.6911 59.7864 H 1 LIG1 0.1114
8159 31 H9 31.8197 32.3638 60.4024 H 1 LIG1 0.0978
8160 32 H10 31.6872 32.6564 62.7148 H 1 LIG1 0.1183
8161 33 H11 31.2441 34.1010 64.6593 H 1 LIG1 0.1218
8162 34 H12 29.5907 37.4540 64.3516 H 1 LIG1 0.0712
8163 35 H13 29.4231 36.0134 65.3834 H 1 LIG1 0.0715
8164 36 H14 31.0163 36.7801 65.1772 H 1 LIG1 0.0655
8165 37 H15 29.1053 37.5585 60.9766 H 1 LIG1 0.0716
8166 38 H16 28.3824 37.4296 62.5979 H 1 LIG1 0.0665
8167 39 H17 29.9758 38.1958 62.3924 H 1 LIG1 0.0699
8168 40 H18 29.9512 35.5839 60.1446 H 1 LIG1 0.1259
8169 41 H19 33.4982 36.5551 55.5535 H 1 LIG1 0.1387
8170@<TRIPOS>BOND
8171 1 1 2 1
8172 2 1 23 1
8173 3 1 24 1
8174 4 1 25 1
8175 5 2 3 1
8176 6 3 22 ar
8177 7 3 4 ar
8178 8 4 5 ar
8179 9 4 26 1
8180 10 5 6 ar
8181 11 5 27 1
8182 12 6 7 ar
8183 13 6 28 1
8184 14 7 8 1
8185 15 7 22 ar
8186 16 8 21 1
8187 17 8 9 2
8188 18 9 10 1
8189 19 10 11 1
8190 20 10 29 1
8191 21 11 12 1
8192 22 11 21 2
8193 23 12 13 1
8194 24 12 30 1
8195 25 12 31 1
8196 26 13 20 ar
8197 27 13 14 ar
8198 28 14 15 ar
8199 29 14 32 1
8200 30 15 16 ar
8201 31 15 33 1
8202 32 16 17 1
8203 33 16 18 ar
8204 34 17 34 1
8205 35 17 35 1
8206 36 17 36 1
8207 37 18 19 1
8208 38 18 20 ar
8209 39 19 37 1
8210 40 19 38 1
8211 41 19 39 1
8212 42 20 40 1
8213 43 22 41 1
8214########## Name: CHEMBL81616
8215########## Protonation: none
8216########## SMILES: CC(=O)NCCNC1=C2C(C)=C(C)NC2=NC(=N1)C1=CC=CC=C1
8217########## Long Name: NO_LONG_NAME
8218########## FlexRecCode: 1
8219########## Number: 45
8220########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL81616_0.db2.gz
8221########## Rank: 1
8222########## Setnum: 5
8223########## Matchnum: 108
8224########## Cloud: 1
8225########## Electrostatic: -7.083387
8226########## Gist: 0.000000
8227########## Van der Waals: -27.268465
8228########## Ligand Polar Desolv: 3.408926
8229########## Ligand Apolar Desolv: -1.304532
8230########## Internal Energy: 0.000000
8231########## Receptor Energy: 0.000000
8232########## Receptor Desolvation: 0.000000
8233########## Receptor Hydrophobic: 0.000000
8234########## Total Energy: -32.247459
8235########## Ligand Charge: 0.000000
8236########## Arbitrary: +999.9990
8237########## Ligand Energy: 0.000000
8238
8239@<TRIPOS>MOLECULE
8240 CHEMBL81616 none
8241 45 47 0 0 0
8242
8243
8244
8245@<TRIPOS>ATOM
8246 1 C1 35.1960 33.8490 55.0239 C.3 1 LIG1 -0.1747
8247 2 C2 33.7637 33.7815 55.4881 C.2 1 LIG1 0.5123
8248 3 O1 32.9871 34.6636 55.1891 O.2 1 LIG1 -0.5432
8249 4 N1 33.3461 32.7407 56.2356 N.am 1 LIG1 -0.7297
8250 5 C3 31.9540 32.6748 56.6869 C.3 1 LIG1 0.1049
8251 6 C4 31.8240 33.3708 58.0432 C.3 1 LIG1 0.1180
8252 7 N2 32.2295 34.7725 57.9137 N.pl3 1 LIG1 -0.7038
8253 8 C5 32.1957 35.6071 59.0165 C.ar 1 LIG1 0.4950
8254 9 C6 32.5755 36.9549 58.9097 C.ar 1 LIG1 -0.2574
8255 10 C7 33.0506 37.8118 57.8256 C.2 1 LIG1 -0.1349
8256 11 C8 33.2728 37.4058 56.3915 C.3 1 LIG1 -0.0831
8257 12 C9 33.2508 39.0312 58.3529 C.2 1 LIG1 0.0678
8258 13 C10 33.7431 40.2344 57.5906 C.3 1 LIG1 -0.0909
8259 14 N3 32.9401 39.0171 59.6880 N.pl3 1 LIG1 -0.5644
8260 15 C11 32.5253 37.7671 60.0591 C.ar 1 LIG1 0.3504
8261 16 N4 32.1190 37.2264 61.2047 N.ar 1 LIG1 -0.5600
8262 17 C12 31.7692 35.9513 61.2626 C.ar 1 LIG1 0.4238
8263 18 N5 31.7984 35.1538 60.1998 N.ar 1 LIG1 -0.5866
8264 19 C13 31.3229 35.3926 62.5615 C.ar 1 LIG1 -0.0420
8265 20 C14 30.9534 34.0517 62.6563 C.ar 1 LIG1 -0.0694
8266 21 C15 30.5388 33.5373 63.8679 C.ar 1 LIG1 -0.1326
8267 22 C16 30.4889 34.3493 64.9866 C.ar 1 LIG1 -0.1009
8268 23 C17 30.8539 35.6807 64.8983 C.ar 1 LIG1 -0.1321
8269 24 C18 31.2766 36.2046 63.6936 C.ar 1 LIG1 -0.0708
8270 25 H1 35.7372 32.9755 55.3874 H 1 LIG1 0.0943
8271 26 H2 35.2243 33.8665 53.9344 H 1 LIG1 0.0901
8272 27 H3 35.6621 34.7537 55.4142 H 1 LIG1 0.0901
8273 28 H4 33.9673 32.0352 56.4749 H 1 LIG1 0.4051
8274 29 H5 31.3125 33.1730 55.9599 H 1 LIG1 0.0742
8275 30 H6 31.6522 31.6319 56.7834 H 1 LIG1 0.0745
8276 31 H7 30.7881 33.3218 58.3789 H 1 LIG1 0.0766
8277 32 H8 32.4655 32.8726 58.7701 H 1 LIG1 0.0765
8278 33 H9 32.5216 35.1155 57.0547 H 1 LIG1 0.4129
8279 34 H10 33.6300 38.2638 55.8222 H 1 LIG1 0.0708
8280 35 H11 34.0147 36.6082 56.3504 H 1 LIG1 0.0728
8281 36 H12 32.3346 37.0514 55.9645 H 1 LIG1 0.0589
8282 37 H13 33.8132 41.0879 58.2649 H 1 LIG1 0.0800
8283 38 H14 34.7262 40.0212 57.1710 H 1 LIG1 0.0708
8284 39 H15 33.0462 40.4641 56.7848 H 1 LIG1 0.0879
8285 40 H16 33.0047 39.7810 60.2823 H 1 LIG1 0.4213
8286 41 H17 30.9913 33.4170 61.7834 H 1 LIG1 0.1353
8287 42 H18 30.2523 32.4986 63.9426 H 1 LIG1 0.1267
8288 43 H19 30.1634 33.9424 65.9326 H 1 LIG1 0.1242
8289 44 H20 30.8124 36.3102 65.7748 H 1 LIG1 0.1265
8290 45 H21 31.5617 37.2441 63.6258 H 1 LIG1 0.1349
8291@<TRIPOS>BOND
8292 1 1 2 1
8293 2 1 25 1
8294 3 1 26 1
8295 4 1 27 1
8296 5 2 3 2
8297 6 2 4 am
8298 7 4 5 1
8299 8 4 28 1
8300 9 5 6 1
8301 10 5 29 1
8302 11 5 30 1
8303 12 6 7 1
8304 13 6 31 1
8305 14 6 32 1
8306 15 7 8 1
8307 16 7 33 1
8308 17 8 18 ar
8309 18 8 9 ar
8310 19 9 15 ar
8311 20 9 10 1
8312 21 10 11 1
8313 22 10 12 2
8314 23 11 34 1
8315 24 11 35 1
8316 25 11 36 1
8317 26 12 13 1
8318 27 12 14 1
8319 28 13 37 1
8320 29 13 38 1
8321 30 13 39 1
8322 31 14 15 1
8323 32 14 40 1
8324 33 15 16 ar
8325 34 16 17 ar
8326 35 17 18 ar
8327 36 17 19 1
8328 37 19 24 ar
8329 38 19 20 ar
8330 39 20 21 ar
8331 40 20 41 1
8332 41 21 22 ar
8333 42 21 42 1
8334 43 22 23 ar
8335 44 22 43 1
8336 45 23 24 ar
8337 46 23 44 1
8338 47 24 45 1
8339########## Name: CHEMBL209366
8340########## Protonation: none
8341########## SMILES: CCCN1C(=O)NC2=C(N=C(N2)C2=CC=C(C=C2)S(=O)(=O)NC2=CC=CC=C2)C1=O
8342########## Long Name: NO_LONG_NAME
8343########## FlexRecCode: 1
8344########## Number: 35
8345########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL209366_0.db2.gz
8346########## Rank: 1
8347########## Setnum: 26
8348########## Matchnum: 1229
8349########## Cloud: 1
8350########## Electrostatic: -3.048863
8351########## Gist: 0.000000
8352########## Van der Waals: -32.147221
8353########## Ligand Polar Desolv: 3.223753
8354########## Ligand Apolar Desolv: -1.085150
8355########## Internal Energy: 0.000000
8356########## Receptor Energy: 0.000000
8357########## Receptor Desolvation: 0.000000
8358########## Receptor Hydrophobic: 0.000000
8359########## Total Energy: -33.057480
8360########## Ligand Charge: 0.000000
8361########## Arbitrary: +999.9990
8362########## Ligand Energy: 0.000000
8363
8364@<TRIPOS>MOLECULE
8365 CHEMBL209366 none
8366 49 52 0 0 0
8367
8368
8369
8370@<TRIPOS>ATOM
8371 1 C1 32.8885 35.0230 52.6531 C.3 1 LIG1 -0.1480
8372 2 C2 32.5947 35.7842 53.9474 C.3 1 LIG1 -0.1393
8373 3 C3 33.8385 35.7750 54.8383 C.3 1 LIG1 0.1117
8374 4 N1 33.5570 36.5039 56.0775 N.am 1 LIG1 -0.5501
8375 5 C4 33.7901 37.8255 56.1360 C.2 1 LIG1 0.7195
8376 6 O1 34.2318 38.3870 55.1520 O.2 1 LIG1 -0.5230
8377 7 N2 33.5520 38.5496 57.2435 N.am 1 LIG1 -0.6183
8378 8 C5 33.0527 37.9567 58.3794 C.2 1 LIG1 0.2853
8379 9 C6 32.7933 36.5892 58.3725 C.2 1 LIG1 -0.0847
8380 10 N3 32.3155 36.2575 59.5924 N.2 1 LIG1 -0.3761
8381 11 C7 32.2672 37.3330 60.3406 C.2 1 LIG1 0.2540
8382 12 N4 32.7188 38.4084 59.6169 N.pl3 1 LIG1 -0.5488
8383 13 C8 31.7990 37.3802 61.7426 C.ar 1 LIG1 0.0449
8384 14 C9 31.1976 38.5362 62.2419 C.ar 1 LIG1 -0.1305
8385 15 C10 30.7629 38.5738 63.5508 C.ar 1 LIG1 -0.0079
8386 16 C11 30.9224 37.4687 64.3678 C.ar 1 LIG1 -0.6681
8387 17 C12 31.5181 36.3196 63.8789 C.ar 1 LIG1 -0.0107
8388 18 C13 31.9515 36.2671 62.5702 C.ar 1 LIG1 -0.0961
8389 19 S1 30.3645 37.5249 66.0382 S.o2 1 LIG1 2.6895
8390 20 O2 31.1178 36.5497 66.7459 O.2 1 LIG1 -0.9469
8391 21 O3 30.3316 38.8976 66.4043 O.2 1 LIG1 -0.9439
8392 22 N5 28.7938 37.0005 66.0484 N.pl3 1 LIG1 -1.0618
8393 23 C14 28.5119 35.6430 66.2181 C.ar 1 LIG1 0.1184
8394 24 C15 28.4223 34.8071 65.1122 C.ar 1 LIG1 -0.1032
8395 25 C16 28.1439 33.4653 65.2836 C.ar 1 LIG1 -0.1116
8396 26 C17 27.9541 32.9537 66.5544 C.ar 1 LIG1 -0.1092
8397 27 C18 28.0426 33.7831 67.6573 C.ar 1 LIG1 -0.1146
8398 28 C19 28.3263 35.1247 67.4934 C.ar 1 LIG1 -0.1113
8399 29 C20 33.0616 35.8385 57.1434 C.2 1 LIG1 0.5962
8400 30 O4 32.8510 34.6408 57.0868 O.2 1 LIG1 -0.4711
8401 31 H1 32.0023 35.0297 52.0186 H 1 LIG1 0.0622
8402 32 H2 33.7145 35.5034 52.1288 H 1 LIG1 0.0597
8403 33 H3 33.1581 33.9939 52.8903 H 1 LIG1 0.0603
8404 34 H4 32.3251 36.8134 53.7105 H 1 LIG1 0.0691
8405 35 H5 31.7686 35.3039 54.4719 H 1 LIG1 0.0695
8406 36 H6 34.1079 34.7457 55.0754 H 1 LIG1 0.1051
8407 37 H7 34.6645 36.2553 54.3138 H 1 LIG1 0.1050
8408 38 H8 33.7351 39.5021 57.2414 H 1 LIG1 0.4335
8409 39 H9 32.7876 39.3234 59.9315 H 1 LIG1 0.4326
8410 40 H10 31.0729 39.3997 61.6054 H 1 LIG1 0.1305
8411 41 H11 30.2976 39.4679 63.9386 H 1 LIG1 0.1489
8412 42 H12 31.6400 35.4605 64.5219 H 1 LIG1 0.1496
8413 43 H13 32.4165 35.3695 62.1897 H 1 LIG1 0.1526
8414 44 H14 28.0695 37.6359 65.9366 H 1 LIG1 0.4271
8415 45 H15 28.5697 35.2061 64.1195 H 1 LIG1 0.1358
8416 46 H16 28.0741 32.8148 64.4242 H 1 LIG1 0.1308
8417 47 H17 27.7359 31.9042 66.6855 H 1 LIG1 0.1271
8418 48 H18 27.8938 33.3803 68.6483 H 1 LIG1 0.1279
8419 49 H19 28.3956 35.7717 68.3554 H 1 LIG1 0.1287
8420@<TRIPOS>BOND
8421 1 1 2 1
8422 2 1 31 1
8423 3 1 32 1
8424 4 1 33 1
8425 5 2 3 1
8426 6 2 34 1
8427 7 2 35 1
8428 8 3 4 1
8429 9 3 36 1
8430 10 3 37 1
8431 11 4 29 am
8432 12 4 5 am
8433 13 5 6 2
8434 14 5 7 am
8435 15 7 8 1
8436 16 7 38 1
8437 17 8 12 1
8438 18 8 9 2
8439 19 9 10 1
8440 20 9 29 1
8441 21 10 11 2
8442 22 11 12 1
8443 23 11 13 1
8444 24 12 39 1
8445 25 13 18 ar
8446 26 13 14 ar
8447 27 14 15 ar
8448 28 14 40 1
8449 29 15 16 ar
8450 30 15 41 1
8451 31 16 17 ar
8452 32 16 19 1
8453 33 17 18 ar
8454 34 17 42 1
8455 35 18 43 1
8456 36 19 20 2
8457 37 19 21 2
8458 38 19 22 1
8459 39 22 23 1
8460 40 22 44 1
8461 41 23 28 ar
8462 42 23 24 ar
8463 43 24 25 ar
8464 44 24 45 1
8465 45 25 26 ar
8466 46 25 46 1
8467 47 26 27 ar
8468 48 26 47 1
8469 49 27 28 ar
8470 50 27 48 1
8471 51 28 49 1
8472 52 29 30 2
8473########## Name: CHEMBL468506
8474########## Protonation: none
8475########## SMILES: CN1C2=C(NC(C3=CC=C(COC(=O)NC4=CC=CO4)C=C3)=C2)C(=O)N(C)C1=O
8476########## Long Name: NO_LONG_NAME
8477########## FlexRecCode: 1
8478########## Number: 18
8479########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL468506_0.db2.gz
8480########## Rank: 1
8481########## Setnum: 130
8482########## Matchnum: 3954
8483########## Cloud: 1
8484########## Electrostatic: -3.934361
8485########## Gist: 0.000000
8486########## Van der Waals: -33.214512
8487########## Ligand Polar Desolv: 3.416952
8488########## Ligand Apolar Desolv: -1.312027
8489########## Internal Energy: 0.000000
8490########## Receptor Energy: 0.000000
8491########## Receptor Desolvation: 0.000000
8492########## Receptor Hydrophobic: 0.000000
8493########## Total Energy: -35.043949
8494########## Ligand Charge: 0.000000
8495########## Arbitrary: +999.9990
8496########## Ligand Energy: 0.000000
8497
8498@<TRIPOS>MOLECULE
8499 CHEMBL468506 none
8500 47 50 0 0 0
8501
8502
8503
8504@<TRIPOS>ATOM
8505 1 C1 34.0173 40.3536 57.3132 C.3 1 LIG1 0.0825
8506 2 N1 33.8234 38.9846 56.8290 N.am 1 LIG1 -0.5221
8507 3 C2 33.3109 38.0134 57.6792 C.2 1 LIG1 0.1482
8508 4 C3 33.1340 36.7184 57.1987 C.2 1 LIG1 -0.1007
8509 5 N2 32.6197 35.9587 58.2279 N.pl3 1 LIG1 -0.5011
8510 6 C4 32.4771 36.7576 59.3278 C.2 1 LIG1 0.1455
8511 7 C5 31.9564 36.3264 60.6425 C.ar 1 LIG1 -0.0198
8512 8 C6 31.2738 37.2312 61.4571 C.ar 1 LIG1 -0.0917
8513 9 C7 30.7900 36.8222 62.6827 C.ar 1 LIG1 -0.0840
8514 10 C8 30.9805 35.5184 63.1049 C.ar 1 LIG1 -0.0920
8515 11 C9 30.4491 35.0787 64.4449 C.3 1 LIG1 0.1269
8516 12 O1 29.7923 33.7913 64.3063 O.3 1 LIG1 -0.3563
8517 13 C10 28.4770 33.8039 64.0180 C.2 1 LIG1 0.6437
8518 14 O2 28.0052 34.7188 63.3723 O.2 1 LIG1 -0.5336
8519 15 N3 27.6837 32.8018 64.4458 N.am 1 LIG1 -0.6117
8520 16 C11 28.2251 31.7513 65.1871 C.2 1 LIG1 0.2375
8521 17 C12 27.5428 30.6869 65.6686 C.2 1 LIG1 -0.2340
8522 18 C13 28.4787 29.8775 66.3524 C.2 1 LIG1 -0.1901
8523 19 C14 29.6723 30.4884 66.2512 C.2 1 LIG1 -0.0435
8524 20 O3 29.5152 31.6201 65.5405 O.3 1 LIG1 -0.1596
8525 21 C15 31.6562 34.6165 62.3022 C.ar 1 LIG1 -0.0829
8526 22 C16 32.1400 35.0110 61.0720 C.ar 1 LIG1 -0.1131
8527 23 C17 32.8946 38.0199 59.0134 C.2 1 LIG1 -0.1913
8528 24 C18 33.4833 36.4366 55.8584 C.2 1 LIG1 0.5863
8529 25 O4 33.3398 35.3136 55.4087 O.2 1 LIG1 -0.5163
8530 26 N4 33.9763 37.4225 55.0823 N.am 1 LIG1 -0.5508
8531 27 C19 34.3385 37.1309 53.6929 C.3 1 LIG1 0.0827
8532 28 C20 34.1369 38.6691 55.5579 C.2 1 LIG1 0.7005
8533 29 O5 34.5844 39.5307 54.8257 O.2 1 LIG1 -0.5403
8534 30 H1 33.7106 40.4166 58.3573 H 1 LIG1 0.1029
8535 31 H2 35.0698 40.6239 57.2268 H 1 LIG1 0.0775
8536 32 H3 33.4160 41.0389 56.7158 H 1 LIG1 0.0778
8537 33 H4 32.3960 35.0160 58.1795 H 1 LIG1 0.4304
8538 34 H5 31.1251 38.2493 61.1289 H 1 LIG1 0.1382
8539 35 H6 30.2618 37.5212 63.3139 H 1 LIG1 0.1352
8540 36 H7 31.2741 34.9914 65.1520 H 1 LIG1 0.0870
8541 37 H8 29.7330 35.8145 64.8110 H 1 LIG1 0.0880
8542 38 H9 26.7362 32.8108 64.2380 H 1 LIG1 0.4383
8543 39 H10 26.4867 30.4929 65.5529 H 1 LIG1 0.1553
8544 40 H11 28.2739 28.9462 66.8598 H 1 LIG1 0.1559
8545 41 H12 30.6020 30.1290 66.6671 H 1 LIG1 0.2097
8546 42 H13 31.8015 33.6003 62.6377 H 1 LIG1 0.1329
8547 43 H14 32.6673 34.3060 60.4465 H 1 LIG1 0.1251
8548 44 H15 32.9024 38.8712 59.6778 H 1 LIG1 0.1609
8549 45 H16 34.7166 38.0364 53.2183 H 1 LIG1 0.0758
8550 46 H17 35.1096 36.3608 53.6725 H 1 LIG1 0.0960
8551 47 H18 33.4588 36.7785 53.1544 H 1 LIG1 0.0942
8552@<TRIPOS>BOND
8553 1 1 2 1
8554 2 1 30 1
8555 3 1 31 1
8556 4 1 32 1
8557 5 2 28 am
8558 6 2 3 1
8559 7 3 23 1
8560 8 3 4 2
8561 9 4 5 1
8562 10 4 24 1
8563 11 5 6 1
8564 12 5 33 1
8565 13 6 7 1
8566 14 6 23 2
8567 15 7 22 ar
8568 16 7 8 ar
8569 17 8 9 ar
8570 18 8 34 1
8571 19 9 10 ar
8572 20 9 35 1
8573 21 10 11 1
8574 22 10 21 ar
8575 23 11 12 1
8576 24 11 36 1
8577 25 11 37 1
8578 26 12 13 1
8579 27 13 14 2
8580 28 13 15 am
8581 29 15 16 1
8582 30 15 38 1
8583 31 16 20 1
8584 32 16 17 2
8585 33 17 18 1
8586 34 17 39 1
8587 35 18 19 2
8588 36 18 40 1
8589 37 19 20 1
8590 38 19 41 1
8591 39 21 22 ar
8592 40 21 42 1
8593 41 22 43 1
8594 42 23 44 1
8595 43 24 25 2
8596 44 24 26 am
8597 45 26 27 1
8598 46 26 28 am
8599 47 27 45 1
8600 48 27 46 1
8601 49 27 47 1
8602 50 28 29 2
8603########## Name: CHEMBL16687
8604########## Protonation: none
8605########## SMILES: NC1=NC2=CC=C(Cl)C=C2C2=NC(C3=CC=CO3)=NN21
8606########## Long Name: NO_LONG_NAME
8607########## FlexRecCode: 1
8608########## Number: 56
8609########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL16687_0.db2.gz
8610########## Rank: 1
8611########## Setnum: 1
8612########## Matchnum: 2982
8613########## Cloud: 1
8614########## Electrostatic: -6.122117
8615########## Gist: 0.000000
8616########## Van der Waals: -27.350958
8617########## Ligand Polar Desolv: 2.023664
8618########## Ligand Apolar Desolv: -1.668416
8619########## Internal Energy: 0.000000
8620########## Receptor Energy: 0.000000
8621########## Receptor Desolvation: 0.000000
8622########## Receptor Hydrophobic: 0.000000
8623########## Total Energy: -33.117828
8624########## Ligand Charge: 0.000000
8625########## Arbitrary: +999.9990
8626########## Ligand Energy: 0.000000
8627
8628@<TRIPOS>MOLECULE
8629 CHEMBL16687 none
8630 28 31 0 0 0
8631
8632
8633
8634@<TRIPOS>ATOM
8635 1 N1 33.2464 40.2879 59.0552 N.pl3 1 LIG1 -0.8087
8636 2 C1 33.2254 39.0605 58.4355 C.2 1 LIG1 0.6593
8637 3 N2 33.6289 38.9792 57.1943 N.2 1 LIG1 -0.5515
8638 4 C2 33.6371 37.8052 56.5174 C.ar 1 LIG1 0.1911
8639 5 C3 34.0713 37.7321 55.1914 C.ar 1 LIG1 -0.1004
8640 6 C4 34.0657 36.5217 54.5361 C.ar 1 LIG1 -0.0564
8641 7 C5 33.6324 35.3678 55.1771 C.ar 1 LIG1 -0.0603
8642 8 Cl1 33.6368 33.8555 54.3246 Cl 1 LIG1 -0.0541
8643 9 C6 33.1992 35.4142 56.4856 C.ar 1 LIG1 -0.0296
8644 10 C7 33.1974 36.6289 57.1667 C.ar 1 LIG1 -0.1111
8645 11 C8 32.7482 36.7391 58.5597 C.2 1 LIG1 0.3613
8646 12 N3 32.2884 35.8846 59.4469 N.2 1 LIG1 -0.5017
8647 13 C9 32.0223 36.5247 60.5925 C.2 1 LIG1 0.3444
8648 14 C10 31.4910 35.8969 61.8205 C.2 1 LIG1 0.0399
8649 15 C11 31.1969 34.5792 61.9797 C.2 1 LIG1 -0.1352
8650 16 C12 30.7216 34.4259 63.2972 C.2 1 LIG1 -0.2196
8651 17 C13 30.7488 35.6448 63.8712 C.2 1 LIG1 -0.0024
8652 18 O1 31.2196 36.5299 62.9781 O.3 1 LIG1 -0.1526
8653 19 N4 32.3104 37.8049 60.4515 N.2 1 LIG1 -0.2876
8654 20 N5 32.7887 37.9763 59.1455 N.pl3 1 LIG1 -0.3685
8655 21 H1 32.9572 40.3706 59.9774 H 1 LIG1 0.4229
8656 22 H2 33.5543 41.0704 58.5715 H 1 LIG1 0.4304
8657 23 H3 34.4097 38.6224 54.6821 H 1 LIG1 0.1540
8658 24 H4 34.4019 36.4684 53.5111 H 1 LIG1 0.1488
8659 25 H5 32.8634 34.5142 56.9790 H 1 LIG1 0.1516
8660 26 H6 31.3060 33.8006 61.2393 H 1 LIG1 0.1604
8661 27 H7 30.3967 33.5055 63.7596 H 1 LIG1 0.1604
8662 28 H8 30.4466 35.8712 64.8830 H 1 LIG1 0.2152
8663@<TRIPOS>BOND
8664 1 1 2 1
8665 2 1 21 1
8666 3 1 22 1
8667 4 2 20 1
8668 5 2 3 2
8669 6 3 4 1
8670 7 4 10 ar
8671 8 4 5 ar
8672 9 5 6 ar
8673 10 5 23 1
8674 11 6 7 ar
8675 12 6 24 1
8676 13 7 8 1
8677 14 7 9 ar
8678 15 9 10 ar
8679 16 9 25 1
8680 17 10 11 1
8681 18 11 20 1
8682 19 11 12 2
8683 20 12 13 1
8684 21 13 14 1
8685 22 13 19 2
8686 23 14 18 1
8687 24 14 15 2
8688 25 15 16 1
8689 26 15 26 1
8690 27 16 17 2
8691 28 16 27 1
8692 29 17 18 1
8693 30 17 28 1
8694 31 19 20 1
8695########## Name: CHEMBL491317
8696########## Protonation: none
8697########## SMILES: CNC1=NC=C2N(CC3=C(F)C=CC=C3F)C(=O)N(C2=N1)C1=CC=CC(OC)=C1
8698########## Long Name: NO_LONG_NAME
8699########## FlexRecCode: 1
8700########## Number: 49
8701########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL491317_0.db2.gz
8702########## Rank: 1
8703########## Setnum: 48
8704########## Matchnum: 2342
8705########## Cloud: 1
8706########## Electrostatic: -4.884452
8707########## Gist: 0.000000
8708########## Van der Waals: -32.484627
8709########## Ligand Polar Desolv: 3.846253
8710########## Ligand Apolar Desolv: -2.771958
8711########## Internal Energy: 0.000000
8712########## Receptor Energy: 0.000000
8713########## Receptor Desolvation: 0.000000
8714########## Receptor Hydrophobic: 0.000000
8715########## Total Energy: -36.294785
8716########## Ligand Charge: 0.000000
8717########## Arbitrary: +999.9990
8718########## Ligand Energy: 0.000000
8719
8720@<TRIPOS>MOLECULE
8721 CHEMBL491317 none
8722 46 49 0 0 0
8723
8724
8725
8726@<TRIPOS>ATOM
8727 1 C1 35.3088 38.9353 52.5214 C.3 1 LIG1 0.1055
8728 2 N1 35.1209 39.8546 53.6465 N.pl3 1 LIG1 -0.6975
8729 3 C2 34.6024 39.3875 54.8441 C.ar 1 LIG1 0.5809
8730 4 N2 34.4407 40.2361 55.8487 N.ar 1 LIG1 -0.5435
8731 5 C3 33.9482 39.8325 57.0117 C.ar 1 LIG1 0.2208
8732 6 C4 33.6023 38.5013 57.1638 C.ar 1 LIG1 -0.0670
8733 7 N3 33.0735 37.7433 58.2064 N.am 1 LIG1 -0.5201
8734 8 C5 32.7205 38.2408 59.5383 C.3 1 LIG1 0.1778
8735 9 C6 31.3747 37.6931 59.9386 C.ar 1 LIG1 -0.1996
8736 10 C7 31.1836 37.1884 61.2132 C.ar 1 LIG1 0.1493
8737 11 F1 32.2034 37.1870 62.0994 F 1 LIG1 -0.1267
8738 12 C8 29.9467 36.6854 61.5799 C.ar 1 LIG1 -0.1673
8739 13 C9 28.9032 36.6871 60.6736 C.ar 1 LIG1 -0.0482
8740 14 C10 29.0929 37.1908 59.4007 C.ar 1 LIG1 -0.1681
8741 15 C11 30.3273 37.6995 59.0337 C.ar 1 LIG1 0.1569
8742 16 F2 30.5124 38.1921 57.7894 F 1 LIG1 -0.1115
8743 17 C12 32.9430 36.4729 57.7764 C.2 1 LIG1 0.6895
8744 18 O1 32.5091 35.5500 58.4399 O.2 1 LIG1 -0.5085
8745 19 N4 33.3650 36.3795 56.5010 N.am 1 LIG1 -0.4626
8746 20 C13 33.7857 37.6297 56.0822 C.ar 1 LIG1 0.3937
8747 21 N5 34.2785 38.1069 54.9480 N.ar 1 LIG1 -0.5572
8748 22 C14 33.3763 35.2114 55.7270 C.ar 1 LIG1 0.1821
8749 23 C15 33.5362 33.9746 56.3375 C.ar 1 LIG1 -0.1696
8750 24 C16 33.5473 32.8227 55.5744 C.ar 1 LIG1 -0.0583
8751 25 C17 33.3999 32.8983 54.2028 C.ar 1 LIG1 -0.2166
8752 26 C18 33.2396 34.1320 53.5873 C.ar 1 LIG1 0.1488
8753 27 O2 33.0943 34.2050 52.2380 O.3 1 LIG1 -0.3121
8754 28 C19 32.9338 35.5075 51.6724 C.3 1 LIG1 0.0265
8755 29 C20 33.2217 35.2889 54.3501 C.ar 1 LIG1 -0.1707
8756 30 H1 35.7231 39.4796 51.6728 H 1 LIG1 0.0620
8757 31 H2 35.9948 38.1398 52.8128 H 1 LIG1 0.0622
8758 32 H3 34.3483 38.5025 52.2415 H 1 LIG1 0.0788
8759 33 H4 35.3593 40.7902 53.5532 H 1 LIG1 0.4171
8760 34 H5 33.8197 40.5302 57.8260 H 1 LIG1 0.1798
8761 35 H6 33.4727 37.9180 60.2579 H 1 LIG1 0.1166
8762 36 H7 32.6787 39.3299 59.5201 H 1 LIG1 0.1118
8763 37 H8 29.7975 36.2912 62.5743 H 1 LIG1 0.1471
8764 38 H9 27.9389 36.2943 60.9604 H 1 LIG1 0.1477
8765 39 H10 28.2767 37.1912 58.6932 H 1 LIG1 0.1470
8766 40 H11 33.6524 33.9129 57.4095 H 1 LIG1 0.1542
8767 41 H12 33.6720 31.8616 56.0511 H 1 LIG1 0.1348
8768 42 H13 33.4097 31.9964 53.6087 H 1 LIG1 0.1328
8769 43 H14 32.8284 35.4233 50.5907 H 1 LIG1 0.1023
8770 44 H15 32.0427 35.9771 52.0888 H 1 LIG1 0.0571
8771 45 H16 33.8079 36.1153 51.9061 H 1 LIG1 0.0571
8772 46 H17 33.0973 36.2497 53.8730 H 1 LIG1 0.1648
8773@<TRIPOS>BOND
8774 1 1 2 1
8775 2 1 30 1
8776 3 1 31 1
8777 4 1 32 1
8778 5 2 3 1
8779 6 2 33 1
8780 7 3 21 ar
8781 8 3 4 ar
8782 9 4 5 ar
8783 10 5 6 ar
8784 11 5 34 1
8785 12 6 20 ar
8786 13 6 7 1
8787 14 7 8 1
8788 15 7 17 am
8789 16 8 9 1
8790 17 8 35 1
8791 18 8 36 1
8792 19 9 15 ar
8793 20 9 10 ar
8794 21 10 11 1
8795 22 10 12 ar
8796 23 12 13 ar
8797 24 12 37 1
8798 25 13 14 ar
8799 26 13 38 1
8800 27 14 15 ar
8801 28 14 39 1
8802 29 15 16 1
8803 30 17 18 2
8804 31 17 19 am
8805 32 19 20 1
8806 33 19 22 1
8807 34 20 21 ar
8808 35 22 29 ar
8809 36 22 23 ar
8810 37 23 24 ar
8811 38 23 40 1
8812 39 24 25 ar
8813 40 24 41 1
8814 41 25 26 ar
8815 42 25 42 1
8816 43 26 27 1
8817 44 26 29 ar
8818 45 27 28 1
8819 46 28 43 1
8820 47 28 44 1
8821 48 28 45 1
8822 49 29 46 1
8823########## Name: CHEMBL162666
8824########## Protonation: none
8825########## SMILES: CCCOC(=O)C1=C(CCO)C(C(=O)SCC)=C(CC)N=C1C1=CC=CC=C1
8826########## Long Name: NO_LONG_NAME
8827########## FlexRecCode: 1
8828########## Number: 39
8829########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL162666_0.db2.gz
8830########## Rank: 1
8831########## Setnum: 421
8832########## Matchnum: 1736
8833########## Cloud: 1
8834########## Electrostatic: -2.448782
8835########## Gist: 0.000000
8836########## Van der Waals: -17.742115
8837########## Ligand Polar Desolv: 1.113727
8838########## Ligand Apolar Desolv: -1.227708
8839########## Internal Energy: 0.000000
8840########## Receptor Energy: 0.000000
8841########## Receptor Desolvation: 0.000000
8842########## Receptor Hydrophobic: 0.000000
8843########## Total Energy: -20.304876
8844########## Ligand Charge: 0.000000
8845########## Arbitrary: +999.9990
8846########## Ligand Energy: 0.000000
8847
8848@<TRIPOS>MOLECULE
8849 CHEMBL162666 none
8850 55 56 0 0 0
8851
8852
8853
8854@<TRIPOS>ATOM
8855 1 C1 26.4766 30.6654 65.6451 C.3 1 LIG1 -0.1512
8856 2 C2 27.2222 31.9232 66.0956 C.3 1 LIG1 -0.1242
8857 3 C3 28.3581 32.2215 65.1151 C.3 1 LIG1 0.0621
8858 4 O1 29.0657 33.4151 65.5427 O.3 1 LIG1 -0.3496
8859 5 C4 28.6199 34.5941 65.0667 C.2 1 LIG1 0.5267
8860 6 O2 27.6660 34.6240 64.3148 O.2 1 LIG1 -0.4784
8861 7 C5 29.2900 35.8487 65.4585 C.ar 1 LIG1 -0.1546
8862 8 C6 28.8762 36.5497 66.5927 C.ar 1 LIG1 0.0476
8863 9 C7 27.7388 36.0442 67.4422 C.3 1 LIG1 -0.1005
8864 10 C8 28.2877 35.1233 68.5339 C.3 1 LIG1 0.0797
8865 11 O3 28.9595 34.0162 67.9297 O.3 1 LIG1 -0.5682
8866 12 C9 29.5456 37.7330 66.9198 C.ar 1 LIG1 -0.1883
8867 13 C10 29.1471 38.5121 68.1099 C.2 1 LIG1 0.4079
8868 14 O4 29.6649 38.2849 69.1867 O.2 1 LIG1 -0.4190
8869 15 S1 27.9221 39.7707 67.9695 S.3 1 LIG1 -0.1484
8870 16 C11 28.4779 40.8973 69.2724 C.3 1 LIG1 -0.1023
8871 17 C12 27.5380 42.1026 69.3396 C.3 1 LIG1 -0.1404
8872 18 C13 30.5963 38.1699 66.1078 C.ar 1 LIG1 0.2082
8873 19 C14 31.3219 39.4442 66.4555 C.3 1 LIG1 -0.0877
8874 20 C15 32.5008 39.1248 67.3770 C.3 1 LIG1 -0.1487
8875 21 N1 30.9620 37.4861 65.0456 N.ar 1 LIG1 -0.4620
8876 22 C16 30.3613 36.3557 64.6978 C.ar 1 LIG1 0.2449
8877 23 C17 30.8140 35.6260 63.4921 C.ar 1 LIG1 -0.0677
8878 24 C18 30.7838 36.2486 62.2438 C.ar 1 LIG1 -0.1038
8879 25 C19 31.2071 35.5631 61.1239 C.ar 1 LIG1 -0.1179
8880 26 C20 31.6608 34.2610 61.2366 C.ar 1 LIG1 -0.0988
8881 27 C21 31.6927 33.6377 62.4715 C.ar 1 LIG1 -0.1212
8882 28 C22 31.2781 34.3146 63.5999 C.ar 1 LIG1 -0.0692
8883 29 H1 25.6673 30.4529 66.3436 H 1 LIG1 0.0591
8884 30 H2 26.0639 30.8251 64.6488 H 1 LIG1 0.0592
8885 31 H3 27.1670 29.8225 65.6215 H 1 LIG1 0.0676
8886 32 H4 26.5316 32.7662 66.1190 H 1 LIG1 0.0758
8887 33 H5 27.6347 31.7638 67.0918 H 1 LIG1 0.0763
8888 34 H6 29.0487 31.3785 65.0916 H 1 LIG1 0.0745
8889 35 H7 27.9456 32.3811 64.1187 H 1 LIG1 0.0751
8890 36 H8 27.2265 36.8886 67.9031 H 1 LIG1 0.0974
8891 37 H9 27.0376 35.4902 66.8181 H 1 LIG1 0.0966
8892 38 H10 28.9890 35.6773 69.1578 H 1 LIG1 0.0552
8893 39 H11 27.4650 34.7577 69.1483 H 1 LIG1 0.0554
8894 40 H12 29.3337 33.3896 68.5639 H 1 LIG1 0.3871
8895 41 H13 28.4706 40.3769 70.2302 H 1 LIG1 0.0969
8896 42 H14 29.4898 41.2373 69.0515 H 1 LIG1 0.0974
8897 43 H15 27.8729 42.7812 70.1243 H 1 LIG1 0.0687
8898 44 H16 27.5452 42.6230 68.3820 H 1 LIG1 0.0685
8899 45 H17 26.5263 41.7625 69.5607 H 1 LIG1 0.0806
8900 46 H18 31.6905 39.9130 65.5432 H 1 LIG1 0.1004
8901 47 H19 30.6381 40.1246 66.9630 H 1 LIG1 0.0848
8902 48 H20 33.0255 40.0464 67.6284 H 1 LIG1 0.0716
8903 49 H21 32.1321 38.6559 68.2894 H 1 LIG1 0.0597
8904 50 H22 33.1845 38.4443 66.8696 H 1 LIG1 0.0644
8905 51 H23 30.4296 37.2649 62.1546 H 1 LIG1 0.1325
8906 52 H24 31.1839 36.0438 60.1570 H 1 LIG1 0.1298
8907 53 H25 31.9910 33.7285 60.3569 H 1 LIG1 0.1288
8908 54 H26 32.0473 32.6208 62.5527 H 1 LIG1 0.1310
8909 55 H27 31.3034 33.8269 64.5633 H 1 LIG1 0.1305
8910@<TRIPOS>BOND
8911 1 1 2 1
8912 2 1 29 1
8913 3 1 30 1
8914 4 1 31 1
8915 5 2 3 1
8916 6 2 32 1
8917 7 2 33 1
8918 8 3 4 1
8919 9 3 34 1
8920 10 3 35 1
8921 11 4 5 1
8922 12 5 6 2
8923 13 5 7 1
8924 14 7 22 ar
8925 15 7 8 ar
8926 16 8 9 1
8927 17 8 12 ar
8928 18 9 10 1
8929 19 9 36 1
8930 20 9 37 1
8931 21 10 11 1
8932 22 10 38 1
8933 23 10 39 1
8934 24 11 40 1
8935 25 12 13 1
8936 26 12 18 ar
8937 27 13 14 2
8938 28 13 15 1
8939 29 15 16 1
8940 30 16 17 1
8941 31 16 41 1
8942 32 16 42 1
8943 33 17 43 1
8944 34 17 44 1
8945 35 17 45 1
8946 36 18 19 1
8947 37 18 21 ar
8948 38 19 20 1
8949 39 19 46 1
8950 40 19 47 1
8951 41 20 48 1
8952 42 20 49 1
8953 43 20 50 1
8954 44 21 22 ar
8955 45 22 23 1
8956 46 23 28 ar
8957 47 23 24 ar
8958 48 24 25 ar
8959 49 24 51 1
8960 50 25 26 ar
8961 51 25 52 1
8962 52 26 27 ar
8963 53 26 53 1
8964 54 27 28 ar
8965 55 27 54 1
8966 56 28 55 1
8967########## Name: CHEMBL110047
8968########## Protonation: none
8969########## SMILES: COC[C@@H]1CCCN1C(=O)C1=CN2N=C(N=C2C(N)=C1)C1=CC=C(Br)O1
8970########## Long Name: NO_LONG_NAME
8971########## FlexRecCode: 1
8972########## Number: 31
8973########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL110047_0.db2.gz
8974########## Rank: 1
8975########## Setnum: 54
8976########## Matchnum: 512
8977########## Cloud: 1
8978########## Electrostatic: -9.267312
8979########## Gist: 0.000000
8980########## Van der Waals: -25.264177
8981########## Ligand Polar Desolv: 2.937304
8982########## Ligand Apolar Desolv: -1.203319
8983########## Internal Energy: 0.000000
8984########## Receptor Energy: 0.000000
8985########## Receptor Desolvation: 0.000000
8986########## Receptor Hydrophobic: 0.000000
8987########## Total Energy: -32.797504
8988########## Ligand Charge: 0.000000
8989########## Arbitrary: +999.9990
8990########## Ligand Energy: 0.000000
8991
8992@<TRIPOS>MOLECULE
8993 CHEMBL110047 none
8994 44 47 0 0 0
8995
8996
8997
8998@<TRIPOS>ATOM
8999 1 C1 29.5798 33.0811 65.2685 C.3 1 LIG1 0.0311
9000 2 O1 29.5953 34.4617 64.9005 O.3 1 LIG1 -0.3855
9001 3 C2 30.0290 34.7011 63.5601 C.3 1 LIG1 0.0448
9002 4 C3 30.0061 36.2047 63.2775 C.3 1 LIG1 0.1413
9003 5 H1 30.6716 36.7219 63.9686 H 1 LIG1 0.0948
9004 6 C4 28.5686 36.7454 63.4293 C.3 1 LIG1 -0.1266
9005 7 C5 28.4642 37.7822 62.2797 C.3 1 LIG1 -0.1314
9006 8 C6 29.3107 37.1056 61.1727 C.3 1 LIG1 0.0993
9007 9 N1 30.4277 36.4596 61.8923 N.am 1 LIG1 -0.6000
9008 10 C7 31.6299 36.1543 61.3648 C.2 1 LIG1 0.5943
9009 11 O2 32.2540 35.1998 61.7864 O.2 1 LIG1 -0.5183
9010 12 C8 32.1888 36.9790 60.2752 C.2 1 LIG1 -0.0870
9011 13 C9 32.4687 36.4103 59.0532 C.2 1 LIG1 0.0836
9012 14 N2 32.9827 37.1604 58.0469 N.pl3 1 LIG1 -0.2498
9013 15 N3 33.3574 36.8582 56.7293 N.2 1 LIG1 -0.2945
9014 16 C10 33.8010 37.9794 56.1874 C.2 1 LIG1 0.3265
9015 17 N4 33.7262 38.9633 57.0864 N.2 1 LIG1 -0.5162
9016 18 C11 33.2329 38.4927 58.2235 C.2 1 LIG1 0.2558
9017 19 C12 32.9550 39.1054 59.4686 C.2 1 LIG1 0.2519
9018 20 N5 33.2083 40.4667 59.6557 N.pl3 1 LIG1 -0.8458
9019 21 C13 32.4329 38.3576 60.4828 C.2 1 LIG1 -0.1550
9020 22 C14 34.3013 38.1209 54.8044 C.2 1 LIG1 0.0766
9021 23 C15 34.3774 37.1286 53.8781 C.2 1 LIG1 -0.1409
9022 24 C16 34.9095 37.7053 52.7081 C.2 1 LIG1 -0.1555
9023 25 C17 35.1300 39.0090 52.9753 C.2 1 LIG1 -0.0102
9024 26 Br1 35.8396 40.2778 51.7659 Br 1 LIG1 0.0663
9025 27 O3 34.7558 39.2573 54.2405 O.3 1 LIG1 -0.1376
9026 28 H2 29.2394 32.9837 66.2994 H 1 LIG1 0.0866
9027 29 H3 28.9031 32.5370 64.6095 H 1 LIG1 0.0407
9028 30 H4 30.5849 32.6693 65.1772 H 1 LIG1 0.0419
9029 31 H5 31.0435 34.3231 63.4335 H 1 LIG1 0.0616
9030 32 H6 29.3617 34.1907 62.8657 H 1 LIG1 0.0639
9031 33 H7 27.8398 35.9461 63.2951 H 1 LIG1 0.0919
9032 34 H8 28.4388 37.2288 64.3976 H 1 LIG1 0.0838
9033 35 H9 27.4300 37.9073 61.9591 H 1 LIG1 0.0879
9034 36 H10 28.8984 38.7375 62.5746 H 1 LIG1 0.0775
9035 37 H11 28.7172 36.3602 60.6436 H 1 LIG1 0.0768
9036 38 H12 29.6914 37.8527 60.4763 H 1 LIG1 0.0774
9037 39 H13 32.2778 35.3591 58.8948 H 1 LIG1 0.1772
9038 40 H14 33.5760 40.9956 58.9307 H 1 LIG1 0.4137
9039 41 H15 33.0163 40.8826 60.5108 H 1 LIG1 0.4114
9040 42 H16 32.2154 38.8117 61.4382 H 1 LIG1 0.1542
9041 43 H17 34.0865 36.0974 54.0133 H 1 LIG1 0.1705
9042 44 H18 35.1046 37.1992 51.7743 H 1 LIG1 0.1709
9043@<TRIPOS>BOND
9044 1 1 2 1
9045 2 1 28 1
9046 3 1 29 1
9047 4 1 30 1
9048 5 2 3 1
9049 6 3 4 1
9050 7 3 31 1
9051 8 3 32 1
9052 9 4 5 1
9053 10 4 9 1
9054 11 4 6 1
9055 12 6 7 1
9056 13 6 33 1
9057 14 6 34 1
9058 15 7 8 1
9059 16 7 35 1
9060 17 7 36 1
9061 18 8 9 1
9062 19 8 37 1
9063 20 8 38 1
9064 21 9 10 am
9065 22 10 11 2
9066 23 10 12 1
9067 24 12 21 1
9068 25 12 13 2
9069 26 13 14 1
9070 27 13 39 1
9071 28 14 18 1
9072 29 14 15 1
9073 30 15 16 2
9074 31 16 17 1
9075 32 16 22 1
9076 33 17 18 2
9077 34 18 19 1
9078 35 19 20 1
9079 36 19 21 2
9080 37 20 40 1
9081 38 20 41 1
9082 39 21 42 1
9083 40 22 27 1
9084 41 22 23 2
9085 42 23 24 1
9086 43 23 43 1
9087 44 24 25 2
9088 45 24 44 1
9089 46 25 26 1
9090 47 25 27 1
9091########## Name: CHEMBL1170519
9092########## Protonation: none
9093########## SMILES: CCN(C(C)=O)C1=C2SC(NC(=O)C3=CNC=C3)=NC2=C(OC)C=C1
9094########## Long Name: NO_LONG_NAME
9095########## FlexRecCode: 1
9096########## Number: 38
9097########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL1170519_0.db2.gz
9098########## Rank: 1
9099########## Setnum: 50
9100########## Matchnum: 3270
9101########## Cloud: 1
9102########## Electrostatic: -5.683685
9103########## Gist: 0.000000
9104########## Van der Waals: -28.646057
9105########## Ligand Polar Desolv: 5.448329
9106########## Ligand Apolar Desolv: -1.477849
9107########## Internal Energy: 0.000000
9108########## Receptor Energy: 0.000000
9109########## Receptor Desolvation: 0.000000
9110########## Receptor Hydrophobic: 0.000000
9111########## Total Energy: -30.359262
9112########## Ligand Charge: 0.000000
9113########## Arbitrary: +999.9990
9114########## Ligand Energy: 0.000000
9115
9116@<TRIPOS>MOLECULE
9117 CHEMBL1170519 none
9118 43 45 0 0 0
9119
9120
9121
9122@<TRIPOS>ATOM
9123 1 C1 32.5664 33.5298 62.1253 C.3 1 LIG1 -0.1675
9124 2 C2 32.2222 34.9010 62.7106 C.3 1 LIG1 0.1096
9125 3 N1 31.3311 35.6144 61.7923 N.am 1 LIG1 -0.5720
9126 4 C3 29.9952 35.4799 61.9090 C.2 1 LIG1 0.5214
9127 5 C4 29.0786 36.2138 60.9644 C.3 1 LIG1 -0.1777
9128 6 O1 29.5306 34.7683 62.7744 O.2 1 LIG1 -0.5318
9129 7 C5 31.8682 36.4370 60.7918 C.ar 1 LIG1 0.1358
9130 8 C6 32.1585 35.9036 59.5315 C.ar 1 LIG1 -0.1454
9131 9 S1 31.9722 34.2726 58.8915 S.3 1 LIG1 0.0848
9132 10 C7 32.6185 34.7925 57.3414 C.2 1 LIG1 0.3316
9133 11 N2 32.7860 33.9714 56.2383 N.am 1 LIG1 -0.6329
9134 12 C8 33.2920 34.4741 55.0947 C.2 1 LIG1 0.5837
9135 13 O2 33.6015 35.6486 55.0312 O.2 1 LIG1 -0.4642
9136 14 C9 33.4699 33.6015 53.9224 C.2 1 LIG1 -0.2310
9137 15 C10 33.6735 32.2487 53.9277 C.2 1 LIG1 0.0493
9138 16 N3 33.7864 31.8313 52.6526 N.pl3 1 LIG1 -0.5464
9139 17 C11 33.6612 32.8861 51.7960 C.2 1 LIG1 -0.0167
9140 18 C12 33.4584 34.0060 52.5124 C.2 1 LIG1 -0.1353
9141 19 N4 32.9139 36.0453 57.3774 N.2 1 LIG1 -0.4448
9142 20 C13 32.6929 36.7129 58.5278 C.ar 1 LIG1 0.0930
9143 21 C14 32.9310 38.0778 58.8189 C.ar 1 LIG1 0.1926
9144 22 O3 33.4511 38.8916 57.8612 O.3 1 LIG1 -0.2902
9145 23 C15 32.5230 39.5687 57.0112 C.3 1 LIG1 0.0204
9146 24 C16 32.6396 38.5872 60.0636 C.ar 1 LIG1 -0.1988
9147 25 C17 32.1042 37.7741 61.0516 C.ar 1 LIG1 -0.0546
9148 26 H1 33.2293 32.9991 62.8085 H 1 LIG1 0.0576
9149 27 H2 31.6514 32.9542 61.9862 H 1 LIG1 0.0694
9150 28 H3 33.0636 33.6596 61.1640 H 1 LIG1 0.0609
9151 29 H4 31.7249 34.7713 63.6719 H 1 LIG1 0.0894
9152 30 H5 33.1372 35.4767 62.8496 H 1 LIG1 0.0775
9153 31 H6 28.0422 35.9835 61.2113 H 1 LIG1 0.0786
9154 32 H7 29.2443 37.2870 61.0577 H 1 LIG1 0.0982
9155 33 H8 29.2862 35.9016 59.9409 H 1 LIG1 0.0969
9156 34 H9 32.5391 33.0348 56.2890 H 1 LIG1 0.4208
9157 35 H10 33.7336 31.6223 54.8055 H 1 LIG1 0.1728
9158 36 H11 33.9360 30.9119 52.3816 H 1 LIG1 0.4207
9159 37 H12 33.7119 32.8301 50.7187 H 1 LIG1 0.1747
9160 38 H13 33.3209 35.0053 52.1265 H 1 LIG1 0.1518
9161 39 H14 33.0682 40.1828 56.2945 H 1 LIG1 0.1058
9162 40 H15 31.9187 38.8360 56.4765 H 1 LIG1 0.0601
9163 41 H16 31.8743 40.2038 57.6146 H 1 LIG1 0.0603
9164 42 H17 32.8258 39.6304 60.2719 H 1 LIG1 0.1484
9165 43 H18 31.8786 38.1836 62.0251 H 1 LIG1 0.1433
9166@<TRIPOS>BOND
9167 1 1 2 1
9168 2 1 26 1
9169 3 1 27 1
9170 4 1 28 1
9171 5 2 3 1
9172 6 2 29 1
9173 7 2 30 1
9174 8 3 4 am
9175 9 3 7 1
9176 10 4 5 1
9177 11 4 6 2
9178 12 5 31 1
9179 13 5 32 1
9180 14 5 33 1
9181 15 7 25 ar
9182 16 7 8 ar
9183 17 8 20 ar
9184 18 8 9 1
9185 19 9 10 1
9186 20 10 11 1
9187 21 10 19 2
9188 22 11 12 am
9189 23 11 34 1
9190 24 12 13 2
9191 25 12 14 1
9192 26 14 18 1
9193 27 14 15 2
9194 28 15 16 1
9195 29 15 35 1
9196 30 16 17 1
9197 31 16 36 1
9198 32 17 18 2
9199 33 17 37 1
9200 34 18 38 1
9201 35 19 20 1
9202 36 20 21 ar
9203 37 21 22 1
9204 38 21 24 ar
9205 39 22 23 1
9206 40 23 39 1
9207 41 23 40 1
9208 42 23 41 1
9209 43 24 25 ar
9210 44 24 42 1
9211 45 25 43 1
9212########## Name: CHEMBL483242
9213########## Protonation: none
9214########## SMILES: CCN1C(=O)C2C(N=C(C=CC3=CC=C(OC)C(OC)=C3)N2C)N(CC)C1=O
9215########## Long Name: NO_LONG_NAME
9216########## FlexRecCode: 1
9217########## Number: 42
9218########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL483242_0.db2.gz
9219########## Rank: 1
9220########## Setnum: 19
9221########## Matchnum: 2595
9222########## Cloud: 1
9223########## Electrostatic: -0.749140
9224########## Gist: 0.000000
9225########## Van der Waals: -28.740444
9226########## Ligand Polar Desolv: 2.195228
9227########## Ligand Apolar Desolv: -1.191153
9228########## Internal Energy: 0.000000
9229########## Receptor Energy: 0.000000
9230########## Receptor Desolvation: 0.000000
9231########## Receptor Hydrophobic: 0.000000
9232########## Total Energy: -28.485508
9233########## Ligand Charge: 0.000000
9234########## Arbitrary: +999.9990
9235########## Ligand Energy: 0.000000
9236
9237@<TRIPOS>MOLECULE
9238 CHEMBL483242 none
9239 54 56 0 0 0
9240
9241
9242
9243@<TRIPOS>ATOM
9244 1 C1 27.9099 34.0161 66.7035 C.3 1 LIG1 -0.1674
9245 2 C2 29.3354 34.5674 66.6317 C.3 1 LIG1 0.1112
9246 3 N1 29.5325 35.2458 65.3484 N.am 1 LIG1 -0.5786
9247 4 C3 29.9880 34.5309 64.2794 C.2 1 LIG1 0.5391
9248 5 O1 30.2916 33.3600 64.3605 O.2 1 LIG1 -0.4702
9249 6 C4 30.0843 35.2978 63.0030 C.3 1 LIG1 0.0580
9250 7 C5 30.7326 36.6631 63.3960 C.3 1 LIG1 0.2839
9251 8 N2 31.1139 37.1637 62.0962 N.2 1 LIG1 -0.5393
9252 9 C6 31.3253 36.1079 61.3226 C.2 1 LIG1 0.4305
9253 10 C7 31.7737 36.1882 59.9272 C.2 1 LIG1 -0.1418
9254 11 C8 32.5485 37.2140 59.5271 C.2 1 LIG1 -0.0081
9255 12 C9 32.9981 37.2944 58.1282 C.ar 1 LIG1 -0.0778
9256 13 C10 33.4290 38.5150 57.5994 C.ar 1 LIG1 -0.0927
9257 14 C11 33.8501 38.5876 56.2889 C.ar 1 LIG1 -0.1772
9258 15 C12 33.8475 37.4518 55.4915 C.ar 1 LIG1 0.1159
9259 16 O2 34.2633 37.5295 54.2003 O.3 1 LIG1 -0.3035
9260 17 C13 35.6527 37.3061 53.9517 C.3 1 LIG1 0.0239
9261 18 C14 33.4197 36.2310 56.0119 C.ar 1 LIG1 0.0979
9262 19 O3 33.4195 35.1202 55.2273 O.3 1 LIG1 -0.3055
9263 20 C15 32.2287 34.8506 54.4847 C.3 1 LIG1 0.0240
9264 21 C16 33.0011 36.1486 57.3254 C.ar 1 LIG1 -0.1467
9265 22 N3 31.0695 34.9041 61.9980 N.pl3 1 LIG1 -0.6417
9266 23 C17 31.6476 33.5801 61.7552 C.3 1 LIG1 0.1240
9267 24 N4 29.7991 37.3325 64.2617 N.am 1 LIG1 -0.6012
9268 25 C18 29.4510 38.7456 64.0929 C.3 1 LIG1 0.1360
9269 26 C19 30.4076 39.6085 64.9183 C.3 1 LIG1 -0.1677
9270 27 C20 29.2544 36.5614 65.2492 C.2 1 LIG1 0.7124
9271 28 O4 28.5092 37.0754 66.0603 O.2 1 LIG1 -0.5292
9272 29 H1 27.7632 33.5112 67.6583 H 1 LIG1 0.0675
9273 30 H2 27.1980 34.8365 66.6131 H 1 LIG1 0.0571
9274 31 H3 27.7529 33.3077 65.8901 H 1 LIG1 0.0765
9275 32 H4 29.4922 35.2758 67.4452 H 1 LIG1 0.0953
9276 33 H5 30.0472 33.7469 66.7222 H 1 LIG1 0.0958
9277 34 H6 29.1000 35.4287 62.5534 H 1 LIG1 0.1195
9278 35 H7 31.6378 36.4575 63.9676 H 1 LIG1 0.0802
9279 36 H8 31.4821 35.4245 59.2216 H 1 LIG1 0.1390
9280 37 H9 32.8400 37.9778 60.2327 H 1 LIG1 0.1397
9281 38 H10 33.4315 39.4007 58.2174 H 1 LIG1 0.1329
9282 39 H11 34.1827 39.5309 55.8814 H 1 LIG1 0.1400
9283 40 H12 35.8498 37.3971 52.8835 H 1 LIG1 0.0572
9284 41 H13 36.2422 38.0450 54.4941 H 1 LIG1 0.0573
9285 42 H14 35.9256 36.3056 54.2876 H 1 LIG1 0.1033
9286 43 H15 32.3623 33.9387 53.9026 H 1 LIG1 0.1028
9287 44 H16 31.3927 34.7236 55.1724 H 1 LIG1 0.0569
9288 45 H17 32.0232 35.6838 53.8127 H 1 LIG1 0.0568
9289 46 H18 32.6699 35.2034 57.7297 H 1 LIG1 0.1422
9290 47 H19 32.3537 33.6382 60.9269 H 1 LIG1 0.0813
9291 48 H20 32.1663 33.2402 62.6516 H 1 LIG1 0.0658
9292 49 H21 30.8528 32.8766 61.5065 H 1 LIG1 0.0613
9293 50 H22 29.5334 39.0169 63.0404 H 1 LIG1 0.0872
9294 51 H23 28.4284 38.9109 64.4318 H 1 LIG1 0.0910
9295 52 H24 30.1487 40.6597 64.7927 H 1 LIG1 0.0548
9296 53 H25 30.3253 39.3371 65.9707 H 1 LIG1 0.0711
9297 54 H26 31.4304 39.4431 64.5793 H 1 LIG1 0.0592
9298@<TRIPOS>BOND
9299 1 1 2 1
9300 2 1 29 1
9301 3 1 30 1
9302 4 1 31 1
9303 5 2 3 1
9304 6 2 32 1
9305 7 2 33 1
9306 8 3 27 am
9307 9 3 4 am
9308 10 4 5 2
9309 11 4 6 1
9310 12 6 22 1
9311 13 6 7 1
9312 14 6 34 1
9313 15 7 8 1
9314 16 7 24 1
9315 17 7 35 1
9316 18 8 9 2
9317 19 9 10 1
9318 20 9 22 1
9319 21 10 11 2
9320 22 10 36 1
9321 23 11 12 1
9322 24 11 37 1
9323 25 12 21 ar
9324 26 12 13 ar
9325 27 13 14 ar
9326 28 13 38 1
9327 29 14 15 ar
9328 30 14 39 1
9329 31 15 16 1
9330 32 15 18 ar
9331 33 16 17 1
9332 34 17 40 1
9333 35 17 41 1
9334 36 17 42 1
9335 37 18 19 1
9336 38 18 21 ar
9337 39 19 20 1
9338 40 20 43 1
9339 41 20 44 1
9340 42 20 45 1
9341 43 21 46 1
9342 44 22 23 1
9343 45 23 47 1
9344 46 23 48 1
9345 47 23 49 1
9346 48 24 25 1
9347 49 24 27 am
9348 50 25 26 1
9349 51 25 50 1
9350 52 25 51 1
9351 53 26 52 1
9352 54 26 53 1
9353 55 26 54 1
9354 56 27 28 2
9355########## Name: CHEMBL166429
9356########## Protonation: none
9357########## SMILES: S=C(CC1=CC=CC=C1)NN=CC1=CC=CN=C1
9358########## Long Name: NO_LONG_NAME
9359########## FlexRecCode: 1
9360########## Number: 45
9361########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL166429_0.db2.gz
9362########## Rank: 1
9363########## Setnum: 52
9364########## Matchnum: 1523
9365########## Cloud: 1
9366########## Electrostatic: -2.538161
9367########## Gist: 0.000000
9368########## Van der Waals: -26.351461
9369########## Ligand Polar Desolv: 3.911100
9370########## Ligand Apolar Desolv: -1.636606
9371########## Internal Energy: 0.000000
9372########## Receptor Energy: 0.000000
9373########## Receptor Desolvation: 0.000000
9374########## Receptor Hydrophobic: 0.000000
9375########## Total Energy: -26.615128
9376########## Ligand Charge: 0.000000
9377########## Arbitrary: +999.9990
9378########## Ligand Energy: 0.000000
9379
9380@<TRIPOS>MOLECULE
9381 CHEMBL166429 none
9382 31 32 0 0 0
9383
9384
9385
9386@<TRIPOS>ATOM
9387 1 S1 31.8239 34.3234 59.6379 S.2 1 LIG1 -0.4621
9388 2 C1 31.7350 35.5955 60.7803 C.2 1 LIG1 0.3300
9389 3 C2 31.2185 35.3256 62.1700 C.3 1 LIG1 -0.0638
9390 4 C3 31.2424 36.6015 62.9714 C.ar 1 LIG1 -0.0664
9391 5 C4 32.3678 36.9396 63.6994 C.ar 1 LIG1 -0.0939
9392 6 C5 32.3897 38.1100 64.4346 C.ar 1 LIG1 -0.1175
9393 7 C6 31.2863 38.9427 64.4414 C.ar 1 LIG1 -0.1134
9394 8 C7 30.1612 38.6050 63.7126 C.ar 1 LIG1 -0.1176
9395 9 C8 30.1408 37.4368 62.9741 C.ar 1 LIG1 -0.0941
9396 10 N1 32.1322 36.8372 60.4383 N.pl3 1 LIG1 -0.5139
9397 11 N2 32.6177 37.0871 59.1482 N.2 1 LIG1 -0.2243
9398 12 C9 33.0001 38.2829 58.8188 C.2 1 LIG1 0.1414
9399 13 C10 33.5112 38.5458 57.4607 C.ar 1 LIG1 -0.1213
9400 14 C11 33.5836 37.5152 56.5148 C.ar 1 LIG1 -0.0410
9401 15 C12 34.0703 37.8150 55.2547 C.ar 1 LIG1 -0.1786
9402 16 C13 34.4659 39.1099 54.9717 C.ar 1 LIG1 0.1208
9403 17 N3 34.3867 40.0613 55.8824 N.ar 1 LIG1 -0.4860
9404 18 C14 33.9260 39.8283 57.0936 C.ar 1 LIG1 0.1516
9405 19 H1 30.1962 34.9522 62.1115 H 1 LIG1 0.1102
9406 20 H2 31.8501 34.5806 62.6540 H 1 LIG1 0.1102
9407 21 H3 33.2300 36.2890 63.6941 H 1 LIG1 0.1161
9408 22 H4 33.2687 38.3737 65.0040 H 1 LIG1 0.1210
9409 23 H5 31.3031 39.8567 65.0163 H 1 LIG1 0.1204
9410 24 H6 29.2989 39.2554 63.7182 H 1 LIG1 0.1210
9411 25 H7 29.2619 37.1730 62.4048 H 1 LIG1 0.1161
9412 26 H8 32.0819 37.5580 61.0856 H 1 LIG1 0.3881
9413 27 H9 32.9440 39.0854 59.5394 H 1 LIG1 0.1275
9414 28 H10 33.2682 36.5125 56.7627 H 1 LIG1 0.1417
9415 29 H11 34.1409 37.0458 54.4999 H 1 LIG1 0.1432
9416 30 H12 34.8465 39.3460 53.9890 H 1 LIG1 0.1616
9417 31 H13 33.8764 40.6334 57.8119 H 1 LIG1 0.1728
9418@<TRIPOS>BOND
9419 1 1 2 2
9420 2 2 3 1
9421 3 2 10 1
9422 4 3 4 1
9423 5 3 19 1
9424 6 3 20 1
9425 7 4 9 ar
9426 8 4 5 ar
9427 9 5 6 ar
9428 10 5 21 1
9429 11 6 7 ar
9430 12 6 22 1
9431 13 7 8 ar
9432 14 7 23 1
9433 15 8 9 ar
9434 16 8 24 1
9435 17 9 25 1
9436 18 10 11 1
9437 19 10 26 1
9438 20 11 12 2
9439 21 12 13 1
9440 22 12 27 1
9441 23 13 18 ar
9442 24 13 14 ar
9443 25 14 15 ar
9444 26 14 28 1
9445 27 15 16 ar
9446 28 15 29 1
9447 29 16 17 ar
9448 30 16 30 1
9449 31 17 18 ar
9450 32 18 31 1
9451########## Name: CHEMBL506250
9452########## Protonation: none
9453########## SMILES: N#CC1=C(C2=CC=CO2)C=C(C2=CC=CO2)N=C1N
9454########## Long Name: NO_LONG_NAME
9455########## FlexRecCode: 1
9456########## Number: 26
9457########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL506250_0.db2.gz
9458########## Rank: 1
9459########## Setnum: 6
9460########## Matchnum: 4788
9461########## Cloud: 1
9462########## Electrostatic: -6.445523
9463########## Gist: 0.000000
9464########## Van der Waals: -27.664206
9465########## Ligand Polar Desolv: 2.196313
9466########## Ligand Apolar Desolv: -1.288775
9467########## Internal Energy: 0.000000
9468########## Receptor Energy: 0.000000
9469########## Receptor Desolvation: 0.000000
9470########## Receptor Hydrophobic: 0.000000
9471########## Total Energy: -33.202190
9472########## Ligand Charge: 0.000000
9473########## Arbitrary: +999.9990
9474########## Ligand Energy: 0.000000
9475
9476@<TRIPOS>MOLECULE
9477 CHEMBL506250 none
9478 28 30 0 0 0
9479
9480
9481
9482@<TRIPOS>ATOM
9483 1 N1 32.5074 37.6486 59.8603 N.1 1 LIG1 -0.4024
9484 2 C1 32.9051 37.8973 58.8258 C.1 1 LIG1 0.2554
9485 3 C2 33.4064 38.2109 57.5215 C.ar 1 LIG1 -0.1410
9486 4 C3 33.4946 37.2100 56.5239 C.ar 1 LIG1 0.1290
9487 5 C4 33.0735 35.8250 56.8016 C.2 1 LIG1 -0.0100
9488 6 C5 32.5724 34.9440 55.8919 C.2 1 LIG1 -0.1579
9489 7 C6 32.3075 33.7499 56.5879 C.2 1 LIG1 -0.2157
9490 8 C7 32.6555 33.9562 57.8746 C.2 1 LIG1 -0.0172
9491 9 O1 33.1228 35.2081 57.9986 O.3 1 LIG1 -0.1619
9492 10 C8 33.9907 37.5709 55.2701 C.ar 1 LIG1 -0.1930
9493 11 C9 34.3781 38.8904 55.0459 C.ar 1 LIG1 0.2960
9494 12 C10 34.9029 39.2770 53.7230 C.2 1 LIG1 -0.0034
9495 13 C11 35.5801 38.4663 52.8637 C.2 1 LIG1 -0.1301
9496 14 C12 35.8880 39.2433 51.7314 C.2 1 LIG1 -0.2234
9497 15 C13 35.3897 40.4773 51.9509 C.2 1 LIG1 -0.0081
9498 16 O2 34.7906 40.4922 53.1517 O.3 1 LIG1 -0.1648
9499 17 N2 34.2819 39.8085 56.0059 N.ar 1 LIG1 -0.5267
9500 18 C14 33.8141 39.5192 57.2073 C.ar 1 LIG1 0.4716
9501 19 N3 33.7349 40.5114 58.1692 N.pl3 1 LIG1 -0.8319
9502 20 H1 32.4097 35.1263 54.8399 H 1 LIG1 0.1578
9503 21 H2 31.9021 32.8399 56.1705 H 1 LIG1 0.1567
9504 22 H3 32.5754 33.2323 58.6721 H 1 LIG1 0.2092
9505 23 H4 34.0736 36.8359 54.4831 H 1 LIG1 0.1550
9506 24 H5 35.8324 37.4281 53.0209 H 1 LIG1 0.1603
9507 25 H6 36.4226 38.9139 50.8527 H 1 LIG1 0.1563
9508 26 H7 35.4576 41.3137 51.2709 H 1 LIG1 0.2119
9509 27 H8 33.3993 40.3025 59.0551 H 1 LIG1 0.4150
9510 28 H9 34.0150 41.4156 57.9574 H 1 LIG1 0.4134
9511@<TRIPOS>BOND
9512 1 1 2 3
9513 2 2 3 1
9514 3 3 18 ar
9515 4 3 4 ar
9516 5 4 5 1
9517 6 4 10 ar
9518 7 5 9 1
9519 8 5 6 2
9520 9 6 7 1
9521 10 6 20 1
9522 11 7 8 2
9523 12 7 21 1
9524 13 8 9 1
9525 14 8 22 1
9526 15 10 11 ar
9527 16 10 23 1
9528 17 11 12 1
9529 18 11 17 ar
9530 19 12 16 1
9531 20 12 13 2
9532 21 13 14 1
9533 22 13 24 1
9534 23 14 15 2
9535 24 14 25 1
9536 25 15 16 1
9537 26 15 26 1
9538 27 17 18 ar
9539 28 18 19 1
9540 29 19 27 1
9541 30 19 28 1
9542########## Name: CHEMBL92906
9543########## Protonation: none
9544########## SMILES: CCCN1C2=C(N=C(CCCNC(=O)CBr)N2)C(=O)N(CCC)C1=O
9545########## Long Name: NO_LONG_NAME
9546########## FlexRecCode: 1
9547########## Number: 15
9548########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL92906_0.db2.gz
9549########## Rank: 1
9550########## Setnum: 178
9551########## Matchnum: 5432
9552########## Cloud: 1
9553########## Electrostatic: -0.251171
9554########## Gist: 0.000000
9555########## Van der Waals: -22.085520
9556########## Ligand Polar Desolv: 3.640003
9557########## Ligand Apolar Desolv: -1.526995
9558########## Internal Energy: 0.000000
9559########## Receptor Energy: 0.000000
9560########## Receptor Desolvation: 0.000000
9561########## Receptor Hydrophobic: 0.000000
9562########## Total Energy: -20.223682
9563########## Ligand Charge: 0.000000
9564########## Arbitrary: +999.9990
9565########## Ligand Energy: 0.000000
9566
9567@<TRIPOS>MOLECULE
9568 CHEMBL92906 none
9569 49 50 0 0 0
9570
9571
9572
9573@<TRIPOS>ATOM
9574 1 C1 34.7803 31.8109 55.6605 C.3 1 LIG1 -0.1497
9575 2 C2 34.8258 33.3201 55.9078 C.3 1 LIG1 -0.1417
9576 3 C3 33.4755 33.9381 55.5394 C.3 1 LIG1 0.1057
9577 4 N1 33.5191 35.3832 55.7762 N.am 1 LIG1 -0.5155
9578 5 C4 33.1602 35.8813 57.0077 C.2 1 LIG1 0.2771
9579 6 C5 33.2048 37.2536 57.2225 C.2 1 LIG1 -0.0932
9580 7 N2 32.8081 37.4766 58.4984 N.2 1 LIG1 -0.3979
9581 8 C6 32.5293 36.3372 59.0629 C.2 1 LIG1 0.2294
9582 9 C7 32.0530 36.1637 60.4821 C.3 1 LIG1 -0.0265
9583 10 C8 30.5244 36.2192 60.5174 C.3 1 LIG1 -0.1265
9584 11 C9 30.0409 36.0429 61.9583 C.3 1 LIG1 0.1198
9585 12 N3 30.5879 37.1165 62.7917 N.am 1 LIG1 -0.7267
9586 13 C10 31.3770 36.8180 63.8427 C.2 1 LIG1 0.5104
9587 14 O1 31.6343 35.6607 64.0986 O.2 1 LIG1 -0.5112
9588 15 C11 31.9398 37.9222 64.7000 C.3 1 LIG1 -0.1183
9589 16 Br1 30.4651 38.9540 65.4912 Br 1 LIG1 -0.0994
9590 17 N4 32.7347 35.3242 58.1720 N.pl3 1 LIG1 -0.5544
9591 18 C12 33.6349 38.1153 56.1203 C.2 1 LIG1 0.5946
9592 19 O2 33.6908 39.3234 56.2597 O.2 1 LIG1 -0.4788
9593 20 N5 33.9691 37.5397 54.9450 N.am 1 LIG1 -0.5518
9594 21 C13 34.4033 38.3804 53.8265 C.3 1 LIG1 0.1127
9595 22 C14 35.9219 38.5585 53.8820 C.3 1 LIG1 -0.1382
9596 23 C15 36.3754 39.4364 52.7139 C.3 1 LIG1 -0.1476
9597 24 C16 33.9144 36.2064 54.7892 C.2 1 LIG1 0.7147
9598 25 O3 34.2240 35.7281 53.7149 O.2 1 LIG1 -0.5270
9599 26 H1 35.7423 31.3705 55.9229 H 1 LIG1 0.0645
9600 27 H2 33.9972 31.3656 56.2741 H 1 LIG1 0.0573
9601 28 H3 34.5691 31.6214 54.6081 H 1 LIG1 0.0630
9602 29 H4 35.0371 33.5096 56.9602 H 1 LIG1 0.0629
9603 30 H5 35.6088 33.7654 55.2941 H 1 LIG1 0.0765
9604 31 H6 33.2642 33.7486 54.4870 H 1 LIG1 0.1114
9605 32 H7 32.6925 33.4928 56.1532 H 1 LIG1 0.0859
9606 33 H8 32.3906 35.1999 60.8633 H 1 LIG1 0.1049
9607 34 H9 32.4600 36.9624 61.1021 H 1 LIG1 0.0900
9608 35 H10 30.1869 37.1828 60.1362 H 1 LIG1 0.0736
9609 36 H11 30.1174 35.4203 59.8975 H 1 LIG1 0.0894
9610 37 H12 28.9519 36.0824 61.9835 H 1 LIG1 0.0754
9611 38 H13 30.3784 35.0792 62.3395 H 1 LIG1 0.0718
9612 39 H14 30.3821 38.0420 62.5870 H 1 LIG1 0.4043
9613 40 H15 32.5487 37.4910 65.4946 H 1 LIG1 0.1280
9614 41 H16 32.5557 38.5803 64.0870 H 1 LIG1 0.1290
9615 42 H17 32.6011 34.3781 58.3393 H 1 LIG1 0.4282
9616 43 H18 34.1273 37.9043 52.8856 H 1 LIG1 0.1031
9617 44 H19 33.9205 39.3551 53.8958 H 1 LIG1 0.1033
9618 45 H20 36.1979 39.0345 54.8229 H 1 LIG1 0.0687
9619 46 H21 36.4048 37.5837 53.8126 H 1 LIG1 0.0679
9620 47 H22 37.4572 39.5633 52.7534 H 1 LIG1 0.0616
9621 48 H23 36.0996 38.9604 51.7730 H 1 LIG1 0.0594
9622 49 H24 35.8925 40.4112 52.7832 H 1 LIG1 0.0600
9623@<TRIPOS>BOND
9624 1 1 2 1
9625 2 1 26 1
9626 3 1 27 1
9627 4 1 28 1
9628 5 2 3 1
9629 6 2 29 1
9630 7 2 30 1
9631 8 3 4 1
9632 9 3 31 1
9633 10 3 32 1
9634 11 4 24 am
9635 12 4 5 1
9636 13 5 17 1
9637 14 5 6 2
9638 15 6 7 1
9639 16 6 18 1
9640 17 7 8 2
9641 18 8 9 1
9642 19 8 17 1
9643 20 9 10 1
9644 21 9 33 1
9645 22 9 34 1
9646 23 10 11 1
9647 24 10 35 1
9648 25 10 36 1
9649 26 11 12 1
9650 27 11 37 1
9651 28 11 38 1
9652 29 12 13 am
9653 30 12 39 1
9654 31 13 14 2
9655 32 13 15 1
9656 33 15 16 1
9657 34 15 40 1
9658 35 15 41 1
9659 36 17 42 1
9660 37 18 19 2
9661 38 18 20 am
9662 39 20 21 1
9663 40 20 24 am
9664 41 21 22 1
9665 42 21 43 1
9666 43 21 44 1
9667 44 22 23 1
9668 45 22 45 1
9669 46 22 46 1
9670 47 23 47 1
9671 48 23 48 1
9672 49 23 49 1
9673 50 24 25 2
9674########## Name: CHEMBL181981
9675########## Protonation: none
9676########## SMILES: NC1=NC2=C(OC3=C2C=CC=C3)C(C2=CC=CC=C2)=N1
9677########## Long Name: NO_LONG_NAME
9678########## FlexRecCode: 1
9679########## Number: 4
9680########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL181981_0.db2.gz
9681########## Rank: 1
9682########## Setnum: 2
9683########## Matchnum: 6714
9684########## Cloud: 1
9685########## Electrostatic: -5.398996
9686########## Gist: 0.000000
9687########## Van der Waals: -29.022388
9688########## Ligand Polar Desolv: 2.659637
9689########## Ligand Apolar Desolv: -1.951014
9690########## Internal Energy: 0.000000
9691########## Receptor Energy: 0.000000
9692########## Receptor Desolvation: 0.000000
9693########## Receptor Hydrophobic: 0.000000
9694########## Total Energy: -33.712761
9695########## Ligand Charge: 0.000000
9696########## Arbitrary: +999.9990
9697########## Ligand Energy: 0.000000
9698
9699@<TRIPOS>MOLECULE
9700 CHEMBL181981 none
9701 31 34 0 0 0
9702
9703
9704
9705@<TRIPOS>ATOM
9706 1 N1 33.4132 40.6523 58.7575 N.pl3 1 LIG1 -0.8168
9707 2 C1 33.3338 39.3610 58.2593 C.ar 1 LIG1 0.5658
9708 3 N2 32.8756 38.3974 59.0430 N.ar 1 LIG1 -0.5368
9709 4 C2 32.7867 37.1490 58.5966 C.ar 1 LIG1 0.1935
9710 5 C3 33.1825 36.8544 57.2840 C.ar 1 LIG1 -0.0737
9711 6 O1 33.0023 35.5363 57.0637 O.3 1 LIG1 -0.1805
9712 7 C4 32.5046 34.9165 58.1565 C.ar 1 LIG1 0.1073
9713 8 C5 32.3393 35.8697 59.1726 C.ar 1 LIG1 -0.1358
9714 9 C6 31.8366 35.4894 60.4137 C.ar 1 LIG1 -0.0338
9715 10 C7 31.5015 34.1720 60.6415 C.ar 1 LIG1 -0.1450
9716 11 C8 31.6641 33.2283 59.6390 C.ar 1 LIG1 -0.0630
9717 12 C9 32.1617 33.5928 58.4062 C.ar 1 LIG1 -0.1216
9718 13 C10 33.6609 37.9052 56.4909 C.ar 1 LIG1 0.2926
9719 14 C11 34.0945 37.6599 55.0948 C.ar 1 LIG1 -0.0640
9720 15 C12 35.0974 38.4434 54.5256 C.ar 1 LIG1 -0.0803
9721 16 C13 35.4974 38.2099 53.2256 C.ar 1 LIG1 -0.1228
9722 17 C14 34.9050 37.2017 52.4873 C.ar 1 LIG1 -0.0984
9723 18 C15 33.9092 36.4206 53.0468 C.ar 1 LIG1 -0.1263
9724 19 C16 33.5050 36.6409 54.3478 C.ar 1 LIG1 -0.0696
9725 20 N3 33.7135 39.1292 57.0116 N.ar 1 LIG1 -0.5313
9726 21 H1 33.7412 41.3703 58.1938 H 1 LIG1 0.4179
9727 22 H2 33.1370 40.8384 59.6686 H 1 LIG1 0.4174
9728 23 H3 31.7099 36.2239 61.1953 H 1 LIG1 0.1363
9729 24 H4 31.1116 33.8740 61.6036 H 1 LIG1 0.1382
9730 25 H5 31.3994 32.1981 59.8259 H 1 LIG1 0.1432
9731 26 H6 32.2836 32.8489 57.6326 H 1 LIG1 0.1411
9732 27 H7 35.5602 39.2316 55.1009 H 1 LIG1 0.1278
9733 28 H8 36.2742 38.8162 52.7836 H 1 LIG1 0.1300
9734 29 H9 35.2207 37.0228 51.4702 H 1 LIG1 0.1276
9735 30 H10 33.4499 35.6346 52.4656 H 1 LIG1 0.1296
9736 31 H11 32.7276 36.0308 54.7836 H 1 LIG1 0.1314
9737@<TRIPOS>BOND
9738 1 1 2 1
9739 2 1 21 1
9740 3 1 22 1
9741 4 2 20 ar
9742 5 2 3 ar
9743 6 3 4 ar
9744 7 4 8 1
9745 8 4 5 ar
9746 9 5 6 1
9747 10 5 13 ar
9748 11 6 7 1
9749 12 7 12 ar
9750 13 7 8 ar
9751 14 8 9 ar
9752 15 9 10 ar
9753 16 9 23 1
9754 17 10 11 ar
9755 18 10 24 1
9756 19 11 12 ar
9757 20 11 25 1
9758 21 12 26 1
9759 22 13 14 1
9760 23 13 20 ar
9761 24 14 19 ar
9762 25 14 15 ar
9763 26 15 16 ar
9764 27 15 27 1
9765 28 16 17 ar
9766 29 16 28 1
9767 30 17 18 ar
9768 31 17 29 1
9769 32 18 19 ar
9770 33 18 30 1
9771 34 19 31 1
9772########## Name: CHEMBL113967
9773########## Protonation: none
9774########## SMILES: CC1CCCCN1C(=O)C1=CC2=NC(C3=CC=C(Br)O3)=NN2C(N)=C1
9775########## Long Name: NO_LONG_NAME
9776########## FlexRecCode: 1
9777########## Number: 56
9778########## Ligand Source File: /mnt/nfs/export/rstein/DUDE_Z/AA2AR_new_DUDE_1//ligands/CHEMBL113967_0.db2.gz
9779########## Rank: 1
9780########## Setnum: 38
9781########## Matchnum: 5921
9782########## Cloud: 1
9783########## Electrostatic: -7.302091
9784########## Gist: 0.000000
9785########## Van der Waals: -26.520391
9786########## Ligand Polar Desolv: 3.386092
9787########## Ligand Apolar Desolv: -1.645237
9788########## Internal Energy: 0.000000
9789########## Receptor Energy: 0.000000
9790########## Receptor Desolvation: 0.000000
9791########## Receptor Hydrophobic: 0.000000
9792########## Total Energy: -32.081627
9793########## Ligand Charge: 0.000000
9794########## Arbitrary: +999.9990
9795########## Ligand Energy: 0.000000
9796
9797@<TRIPOS>MOLECULE
9798 CHEMBL113967 none
9799 43 46 0 0 0
9800
9801
9802
9803@<TRIPOS>ATOM
9804 1 C1 32.0951 34.9765 63.0914 C.3 1 LIG1 -0.1432
9805 2 C2 30.9887 36.0261 62.9687 C.3 1 LIG1 0.1439
9806 3 C3 31.1941 37.1149 64.0266 C.3 1 LIG1 -0.1329
9807 4 C4 30.1690 38.2305 63.8101 C.3 1 LIG1 -0.1218
9808 5 C5 30.3759 38.8546 62.4282 C.3 1 LIG1 -0.1385
9809 6 C6 30.1612 37.7855 61.3522 C.3 1 LIG1 0.0718
9810 7 N1 31.0420 36.6445 61.6370 N.am 1 LIG1 -0.5973
9811 8 C7 31.8827 36.1741 60.6945 C.2 1 LIG1 0.5643
9812 9 O1 32.1866 34.9972 60.6839 O.2 1 LIG1 -0.5096
9813 10 C8 32.4354 37.0895 59.6734 C.2 1 LIG1 -0.0163
9814 11 C9 32.7494 36.6196 58.4066 C.2 1 LIG1 -0.1066
9815 12 C10 33.2725 37.5104 57.4556 C.2 1 LIG1 0.3308
9816 13 N2 33.6567 37.3517 56.1937 N.2 1 LIG1 -0.5160
9817 14 C11 34.0882 38.5157 55.7067 C.2 1 LIG1 0.3438
9818 15 C12 34.5957 38.7332 54.3360 C.2 1 LIG1 0.0672
9819 16 C13 35.2284 37.8102 53.5640 C.2 1 LIG1 -0.1272
9820 17 C14 35.5347 38.4431 52.3432 C.2 1 LIG1 -0.1559
9821 18 C15 35.0781 39.7093 52.4293 C.2 1 LIG1 -0.0094
9822 19 Br1 35.2124 41.0244 51.0771 Br 1 LIG1 0.0663
9823 20 O2 34.5065 39.8788 53.6322 O.3 1 LIG1 -0.1443
9824 21 N3 33.9909 39.4452 56.6424 N.2 1 LIG1 -0.3218
9825 22 N4 33.4661 38.8240 57.7856 N.pl3 1 LIG1 -0.3149
9826 23 C16 33.1580 39.2859 59.0313 C.2 1 LIG1 0.4538
9827 24 N5 33.3642 40.6208 59.3366 N.pl3 1 LIG1 -0.8442
9828 25 C17 32.6439 38.4520 59.9750 C.2 1 LIG1 -0.2560
9829 26 H1 32.0539 34.5190 64.0799 H 1 LIG1 0.0667
9830 27 H2 31.9545 34.2095 62.3299 H 1 LIG1 0.0490
9831 28 H3 33.0653 35.4533 62.9520 H 1 LIG1 0.0787
9832 29 H4 30.0178 35.5520 63.1129 H 1 LIG1 0.0760
9833 30 H5 31.0613 36.6865 65.0201 H 1 LIG1 0.0781
9834 31 H6 32.2006 37.5234 63.9375 H 1 LIG1 0.0687
9835 32 H7 29.1627 37.8166 63.8749 H 1 LIG1 0.0663
9836 33 H8 30.2970 38.9949 64.5767 H 1 LIG1 0.0684
9837 34 H9 29.6607 39.6646 62.2842 H 1 LIG1 0.0791
9838 35 H10 31.3901 39.2467 62.3543 H 1 LIG1 0.0682
9839 36 H11 29.1219 37.4571 61.3657 H 1 LIG1 0.0739
9840 37 H12 30.4034 38.1987 60.3731 H 1 LIG1 0.1130
9841 38 H13 32.5936 35.5810 58.1550 H 1 LIG1 0.1696
9842 39 H14 35.4529 36.7889 53.8344 H 1 LIG1 0.1741
9843 40 H15 36.0400 37.9986 51.4985 H 1 LIG1 0.1717
9844 41 H16 33.7257 41.2215 58.6662 H 1 LIG1 0.4162
9845 42 H17 33.1469 40.9553 60.2208 H 1 LIG1 0.4225
9846 43 H18 32.4039 38.8306 60.9575 H 1 LIG1 0.1737
9847@<TRIPOS>BOND
9848 1 1 2 1
9849 2 1 26 1
9850 3 1 27 1
9851 4 1 28 1
9852 5 2 7 1
9853 6 2 3 1
9854 7 2 29 1
9855 8 3 4 1
9856 9 3 30 1
9857 10 3 31 1
9858 11 4 5 1
9859 12 4 32 1
9860 13 4 33 1
9861 14 5 6 1
9862 15 5 34 1
9863 16 5 35 1
9864 17 6 7 1
9865 18 6 36 1
9866 19 6 37 1
9867 20 7 8 am
9868 21 8 9 2
9869 22 8 10 1
9870 23 10 25 1
9871 24 10 11 2
9872 25 11 12 1
9873 26 11 38 1
9874 27 12 22 1
9875 28 12 13 2
9876 29 13 14 1
9877 30 14 15 1
9878 31 14 21 2
9879 32 15 20 1
9880 33 15 16 2
9881 34 16 17 1
9882 35 16 39 1
9883 36 17 18 2
9884 37 17 40 1
9885 38 18 19 1
9886 39 18 20 1
9887 40 21 22 1
9888 41 22 23 1
9889 42 23 24 1
9890 43 23 25 2
9891 44 24 41 1
9892 45 24 42 1
9893 46 25 43 1