| 1 | @<TRIPOS>MOLECULE
|
|---|
| 2 | 42062782
|
|---|
| 3 | 25 26 1
|
|---|
| 4 | SMALL
|
|---|
| 5 | USER_CHARGES
|
|---|
| 6 |
|
|---|
| 7 |
|
|---|
| 8 | @<TRIPOS>ATOM
|
|---|
| 9 | 1 C1 13.3809 12.3172 15.2686 C.3 1 UNK -0.1800
|
|---|
| 10 | 2 C2 14.1275 13.5960 15.6685 C.3 1 UNK -0.0050
|
|---|
| 11 | 3 C3 15.2655 13.3110 16.6305 C.ar 1 UNK -0.1150
|
|---|
| 12 | 4 C4 16.5898 13.1750 16.1489 C.ar 1 UNK -0.1150
|
|---|
| 13 | 5 C5 17.6411 12.8740 17.0394 C.ar 1 UNK -0.1150
|
|---|
| 14 | 6 C6 17.3195 12.7108 18.3962 C.ar 1 UNK 0.0850
|
|---|
| 15 | 7 C7 16.0333 12.8479 18.9064 C.ar 1 UNK -0.1150
|
|---|
| 16 | 8 C8 14.9924 13.1600 18.0097 C.ar 1 UNK -0.1150
|
|---|
| 17 | 9 C9 15.9849 12.5793 20.3691 C.3 1 UNK 0.2789
|
|---|
| 18 | 10 N10 15.5841 13.7170 21.1825 N.3 1 UNK -0.9439
|
|---|
| 19 | 11 C11 17.4759 12.2556 20.5711 C.2 1 UNK 0.5000
|
|---|
| 20 | 12 O12 17.9507 11.9602 21.6669 O.2 1 UNK -0.5000
|
|---|
| 21 | 13 N13 18.1676 12.3602 19.4342 N.am 1 UNK -0.3850
|
|---|
| 22 | 14 H14 12.5709 12.5406 14.5743 H 1 UNK 0.0600
|
|---|
| 23 | 15 H15 12.9475 11.8247 16.1399 H 1 UNK 0.0600
|
|---|
| 24 | 16 H16 14.0514 11.6074 14.7836 H 1 UNK 0.0600
|
|---|
| 25 | 17 H17 14.5165 14.0927 14.7788 H 1 UNK 0.0600
|
|---|
| 26 | 18 H18 13.4353 14.2981 16.1358 H 1 UNK 0.0600
|
|---|
| 27 | 19 H19 16.7976 13.2920 15.0957 H 1 UNK 0.1150
|
|---|
| 28 | 20 H20 18.6553 12.7576 16.6885 H 1 UNK 0.1150
|
|---|
| 29 | 21 H21 13.9834 13.2598 18.3675 H 1 UNK 0.1150
|
|---|
| 30 | 22 H22 15.3681 11.7099 20.5920 H 1 UNK 0.0600
|
|---|
| 31 | 23 H23 14.8981 13.4575 21.8845 H 1 UNK 0.3600
|
|---|
| 32 | 24 H24 16.3848 14.0735 21.6907 H 1 UNK 0.3600
|
|---|
| 33 | 25 H25 19.1577 12.1564 19.3081 H 1 UNK 0.3000
|
|---|
| 34 | @<TRIPOS>BOND
|
|---|
| 35 | 1 1 2 1
|
|---|
| 36 | 2 1 14 1
|
|---|
| 37 | 3 1 15 1
|
|---|
| 38 | 4 1 16 1
|
|---|
| 39 | 5 2 3 1
|
|---|
| 40 | 6 2 17 1
|
|---|
| 41 | 7 2 18 1
|
|---|
| 42 | 8 3 8 ar
|
|---|
| 43 | 9 3 4 ar
|
|---|
| 44 | 10 4 5 ar
|
|---|
| 45 | 11 4 19 1
|
|---|
| 46 | 12 5 6 ar
|
|---|
| 47 | 13 5 20 1
|
|---|
| 48 | 14 6 13 1
|
|---|
| 49 | 15 6 7 ar
|
|---|
| 50 | 16 7 8 ar
|
|---|
| 51 | 17 7 9 1
|
|---|
| 52 | 18 8 21 1
|
|---|
| 53 | 19 9 10 1
|
|---|
| 54 | 20 9 11 1
|
|---|
| 55 | 21 9 22 1
|
|---|
| 56 | 22 10 23 1
|
|---|
| 57 | 23 10 24 1
|
|---|
| 58 | 24 11 12 2
|
|---|
| 59 | 25 11 13 am BACKBONE|DICT|INTERRES
|
|---|
| 60 | 26 13 25 1
|
|---|
| 61 | @<TRIPOS>SUBSTRUCTURE
|
|---|
| 62 | 1 UNK 1 GROUP 0 **** 0 ROOT
|
|---|
| 63 | @<TRIPOS>MOLECULE
|
|---|
| 64 | 72212248
|
|---|
| 65 | 31 32 1
|
|---|
| 66 | SMALL
|
|---|
| 67 | USER_CHARGES
|
|---|
| 68 |
|
|---|
| 69 |
|
|---|
| 70 | @<TRIPOS>ATOM
|
|---|
| 71 | 1 C1 12.6218 11.5893 15.2155 C.3 1 UNK -0.1800
|
|---|
| 72 | 2 C2 13.5445 12.5327 16.0056 C.3 1 UNK 0.1500
|
|---|
| 73 | 3 N3 14.5953 13.1771 15.1734 N.4 1 UNK -0.1000
|
|---|
| 74 | 4 C4 14.0561 14.1068 14.1501 C.3 1 UNK 0.1500
|
|---|
| 75 | 5 C5 13.9752 15.4825 14.8176 C.3 1 UNK -0.1200
|
|---|
| 76 | 6 C6 14.9678 15.4236 15.9820 C.3 1 UNK -0.1200
|
|---|
| 77 | 7 C7 15.5748 14.0105 15.9218 C.3 1 UNK 0.2100
|
|---|
| 78 | 8 C8 16.0963 13.4408 17.2477 C.ar 1 UNK 0.0000
|
|---|
| 79 | 9 C9 15.3672 13.5621 18.5020 C.ar 1 UNK -0.1150
|
|---|
| 80 | 10 C10 15.8622 13.0921 19.6678 C.ar 1 UNK -0.1717
|
|---|
| 81 | 11 C11 17.1660 12.4320 19.7268 C.ar 1 UNK 0.5567
|
|---|
| 82 | 12 O12 17.6545 11.9612 20.7522 O.2 1 UNK -0.5000
|
|---|
| 83 | 13 N13 17.8116 12.3614 18.5432 N.pl3 1 UNK -0.3513
|
|---|
| 84 | 14 C14 17.3064 12.8523 17.3315 C.ar 1 UNK -0.0637
|
|---|
| 85 | 15 H15 11.8789 11.1607 15.8847 H 1 UNK 0.0600
|
|---|
| 86 | 16 H16 12.0669 12.0862 14.4223 H 1 UNK 0.0600
|
|---|
| 87 | 17 H17 13.1809 10.7626 14.7795 H 1 UNK 0.0600
|
|---|
| 88 | 18 H18 14.0076 11.9345 16.7896 H 1 UNK 0.0600
|
|---|
| 89 | 19 H19 12.9645 13.3060 16.5066 H 1 UNK 0.0600
|
|---|
| 90 | 20 H20 13.1104 13.8100 13.7000 H 1 UNK 0.0600
|
|---|
| 91 | 21 H21 14.7780 14.1571 13.3336 H 1 UNK 0.0600
|
|---|
| 92 | 22 H22 12.9672 15.6601 15.1982 H 1 UNK 0.0600
|
|---|
| 93 | 23 H23 14.2050 16.2860 14.1162 H 1 UNK 0.0600
|
|---|
| 94 | 24 H24 15.7386 16.1904 15.8930 H 1 UNK 0.0600
|
|---|
| 95 | 25 H25 14.4336 15.6073 16.9121 H 1 UNK 0.0600
|
|---|
| 96 | 26 H26 16.4402 14.0846 15.2592 H 1 UNK 0.0600
|
|---|
| 97 | 27 H27 14.3990 14.0401 18.5064 H 1 UNK 0.1150
|
|---|
| 98 | 28 H28 15.2972 13.2009 20.5822 H 1 UNK 0.1150
|
|---|
| 99 | 29 H29 18.7434 11.9598 18.5367 H 1 UNK 0.3000
|
|---|
| 100 | 30 H30 17.9760 12.7141 16.4951 H 1 UNK 0.1150
|
|---|
| 101 | 31 H31 15.0963 12.4346 14.7060 H 1 UNK 0.2900
|
|---|
| 102 | @<TRIPOS>BOND
|
|---|
| 103 | 1 1 2 1
|
|---|
| 104 | 2 1 15 1
|
|---|
| 105 | 3 1 16 1
|
|---|
| 106 | 4 1 17 1
|
|---|
| 107 | 5 2 3 1
|
|---|
| 108 | 6 2 18 1
|
|---|
| 109 | 7 2 19 1
|
|---|
| 110 | 8 3 7 1
|
|---|
| 111 | 9 3 4 1
|
|---|
| 112 | 10 3 31 1
|
|---|
| 113 | 11 4 5 1
|
|---|
| 114 | 12 4 20 1
|
|---|
| 115 | 13 4 21 1
|
|---|
| 116 | 14 5 6 1
|
|---|
| 117 | 15 5 22 1
|
|---|
| 118 | 16 5 23 1
|
|---|
| 119 | 17 6 7 1
|
|---|
| 120 | 18 6 24 1
|
|---|
| 121 | 19 6 25 1
|
|---|
| 122 | 20 7 8 1
|
|---|
| 123 | 21 7 26 1
|
|---|
| 124 | 22 8 14 ar
|
|---|
| 125 | 23 8 9 ar
|
|---|
| 126 | 24 9 10 ar
|
|---|
| 127 | 25 9 27 1
|
|---|
| 128 | 26 10 11 ar
|
|---|
| 129 | 27 10 28 1
|
|---|
| 130 | 28 11 12 2
|
|---|
| 131 | 29 11 13 ar
|
|---|
| 132 | 30 13 14 ar
|
|---|
| 133 | 31 13 29 1
|
|---|
| 134 | 32 14 30 1
|
|---|
| 135 | @<TRIPOS>SUBSTRUCTURE
|
|---|
| 136 | 1 UNK 1 GROUP 0 **** 0 ROOT
|
|---|
| 137 | @<TRIPOS>MOLECULE
|
|---|
| 138 | 72212248
|
|---|
| 139 | 31 32 1
|
|---|
| 140 | SMALL
|
|---|
| 141 | USER_CHARGES
|
|---|
| 142 |
|
|---|
| 143 |
|
|---|
| 144 | @<TRIPOS>ATOM
|
|---|
| 145 | 1 C1 12.4850 11.5464 15.0320 C.3 1 UNK -0.1800
|
|---|
| 146 | 2 C2 13.9261 11.9708 15.3462 C.3 1 UNK 0.1500
|
|---|
| 147 | 3 N3 14.0634 13.4125 15.6606 N.4 1 UNK -0.1000
|
|---|
| 148 | 4 C4 13.4841 14.3384 14.6524 C.3 1 UNK 0.1500
|
|---|
| 149 | 5 C5 14.4369 15.5351 14.5362 C.3 1 UNK -0.1200
|
|---|
| 150 | 6 C6 15.3973 15.3749 15.7080 C.3 1 UNK -0.1200
|
|---|
| 151 | 7 C7 15.4570 13.8605 15.8922 C.3 1 UNK 0.2100
|
|---|
| 152 | 8 C8 16.0374 13.4115 17.2310 C.ar 1 UNK 0.0000
|
|---|
| 153 | 9 C9 15.3451 13.6096 18.4939 C.ar 1 UNK -0.1150
|
|---|
| 154 | 10 C10 15.8579 13.1678 19.6639 C.ar 1 UNK -0.1717
|
|---|
| 155 | 11 C11 17.1458 12.4759 19.7152 C.ar 1 UNK 0.5567
|
|---|
| 156 | 12 O12 17.6433 12.0211 20.7437 O.2 1 UNK -0.5000
|
|---|
| 157 | 13 N13 17.7680 12.3591 18.5230 N.pl3 1 UNK -0.3513
|
|---|
| 158 | 14 C14 17.2304 12.7886 17.3030 C.ar 1 UNK -0.0637
|
|---|
| 159 | 15 H15 12.4577 10.4805 14.8066 H 1 UNK 0.0600
|
|---|
| 160 | 16 H16 11.8243 11.7107 15.8810 H 1 UNK 0.0600
|
|---|
| 161 | 17 H17 12.0685 12.0602 14.1656 H 1 UNK 0.0600
|
|---|
| 162 | 18 H18 14.5671 11.7183 14.5081 H 1 UNK 0.0600
|
|---|
| 163 | 19 H19 14.2962 11.4028 16.1986 H 1 UNK 0.0600
|
|---|
| 164 | 20 H20 12.4896 14.6476 14.9760 H 1 UNK 0.0600
|
|---|
| 165 | 21 H21 13.3872 13.8659 13.6742 H 1 UNK 0.0600
|
|---|
| 166 | 22 H22 13.9171 16.4930 14.5513 H 1 UNK 0.0600
|
|---|
| 167 | 23 H23 14.9907 15.4736 13.5992 H 1 UNK 0.0600
|
|---|
| 168 | 24 H24 16.3745 15.8228 15.5231 H 1 UNK 0.0600
|
|---|
| 169 | 25 H25 14.9669 15.8532 16.5883 H 1 UNK 0.0600
|
|---|
| 170 | 26 H26 16.0771 13.4543 15.0893 H 1 UNK 0.0600
|
|---|
| 171 | 27 H27 14.4011 14.1324 18.5067 H 1 UNK 0.1150
|
|---|
| 172 | 28 H28 15.3289 13.3382 20.5892 H 1 UNK 0.1150
|
|---|
| 173 | 29 H29 18.6962 11.9494 18.5133 H 1 UNK 0.3000
|
|---|
| 174 | 30 H30 17.8563 12.5711 16.4500 H 1 UNK 0.1150
|
|---|
| 175 | 31 H31 13.5615 13.5844 16.5209 H 1 UNK 0.2900
|
|---|
| 176 | @<TRIPOS>BOND
|
|---|
| 177 | 1 1 2 1
|
|---|
| 178 | 2 1 15 1
|
|---|
| 179 | 3 1 16 1
|
|---|
| 180 | 4 1 17 1
|
|---|
| 181 | 5 2 3 1
|
|---|
| 182 | 6 2 18 1
|
|---|
| 183 | 7 2 19 1
|
|---|
| 184 | 8 3 7 1
|
|---|
| 185 | 9 3 4 1
|
|---|
| 186 | 10 3 31 1
|
|---|
| 187 | 11 4 5 1
|
|---|
| 188 | 12 4 20 1
|
|---|
| 189 | 13 4 21 1
|
|---|
| 190 | 14 5 6 1
|
|---|
| 191 | 15 5 22 1
|
|---|
| 192 | 16 5 23 1
|
|---|
| 193 | 17 6 7 1
|
|---|
| 194 | 18 6 24 1
|
|---|
| 195 | 19 6 25 1
|
|---|
| 196 | 20 7 8 1
|
|---|
| 197 | 21 7 26 1
|
|---|
| 198 | 22 8 14 ar
|
|---|
| 199 | 23 8 9 ar
|
|---|
| 200 | 24 9 10 ar
|
|---|
| 201 | 25 9 27 1
|
|---|
| 202 | 26 10 11 ar
|
|---|
| 203 | 27 10 28 1
|
|---|
| 204 | 28 11 12 2
|
|---|
| 205 | 29 11 13 ar
|
|---|
| 206 | 30 13 14 ar
|
|---|
| 207 | 31 13 29 1
|
|---|
| 208 | 32 14 30 1
|
|---|
| 209 | @<TRIPOS>SUBSTRUCTURE
|
|---|
| 210 | 1 UNK 1 GROUP 0 **** 0 ROOT
|
|---|
| 211 | @<TRIPOS>MOLECULE
|
|---|
| 212 | 42062782
|
|---|
| 213 | 26 27 1
|
|---|
| 214 | SMALL
|
|---|
| 215 | USER_CHARGES
|
|---|
| 216 |
|
|---|
| 217 |
|
|---|
| 218 | @<TRIPOS>ATOM
|
|---|
| 219 | 1 C1 13.5660 13.1009 15.1109 C.3 1 UNK -0.1800
|
|---|
| 220 | 2 C2 14.4037 14.2513 15.6833 C.3 1 UNK -0.0050
|
|---|
| 221 | 3 C3 15.4696 13.7559 16.6426 C.ar 1 UNK -0.1150
|
|---|
| 222 | 4 C4 16.7730 13.4713 16.1694 C.ar 1 UNK -0.1150
|
|---|
| 223 | 5 C5 17.7593 12.9819 17.0515 C.ar 1 UNK -0.1150
|
|---|
| 224 | 6 C6 17.3920 12.7856 18.3914 C.ar 1 UNK 0.0850
|
|---|
| 225 | 7 C7 16.1269 13.0642 18.8938 C.ar 1 UNK -0.1150
|
|---|
| 226 | 8 C8 15.1505 13.5600 18.0075 C.ar 1 UNK -0.1150
|
|---|
| 227 | 9 C9 16.0099 12.7191 20.3341 C.3 1 UNK 0.3650
|
|---|
| 228 | 10 N10 15.7676 13.8754 21.1967 N.4 1 UNK -0.3000
|
|---|
| 229 | 11 C11 17.4579 12.2492 20.5493 C.2 1 UNK 0.5000
|
|---|
| 230 | 12 O12 17.8954 11.9594 21.6604 O.2 1 UNK -0.5000
|
|---|
| 231 | 13 N13 18.1668 12.2849 19.4223 N.am 1 UNK -0.3850
|
|---|
| 232 | 14 H14 12.8017 13.4756 14.4290 H 1 UNK 0.0600
|
|---|
| 233 | 15 H15 13.0641 12.5486 15.9058 H 1 UNK 0.0600
|
|---|
| 234 | 16 H16 14.1906 12.3962 14.5600 H 1 UNK 0.0600
|
|---|
| 235 | 17 H17 14.8778 14.8023 14.8697 H 1 UNK 0.0600
|
|---|
| 236 | 18 H18 13.7564 14.9632 16.1988 H 1 UNK 0.0600
|
|---|
| 237 | 19 H19 17.0135 13.6228 15.1281 H 1 UNK 0.1150
|
|---|
| 238 | 20 H20 18.7576 12.7600 16.7048 H 1 UNK 0.1150
|
|---|
| 239 | 21 H21 14.1582 13.7726 18.3628 H 1 UNK 0.1150
|
|---|
| 240 | 22 H22 15.2914 11.9193 20.5073 H 1 UNK 0.0600
|
|---|
| 241 | 23 H23 16.6603 14.3611 21.2838 H 1 UNK 0.3300
|
|---|
| 242 | 24 H24 15.0758 14.4733 20.7740 H 1 UNK 0.3300
|
|---|
| 243 | 25 H25 19.1466 12.0147 19.3080 H 1 UNK 0.3000
|
|---|
| 244 | 26 H26 15.4695 13.5599 22.1104 H 1 UNK 0.3300
|
|---|
| 245 | @<TRIPOS>BOND
|
|---|
| 246 | 1 1 2 1
|
|---|
| 247 | 2 1 14 1
|
|---|
| 248 | 3 1 15 1
|
|---|
| 249 | 4 1 16 1
|
|---|
| 250 | 5 2 3 1
|
|---|
| 251 | 6 2 17 1
|
|---|
| 252 | 7 2 18 1
|
|---|
| 253 | 8 3 8 ar
|
|---|
| 254 | 9 3 4 ar
|
|---|
| 255 | 10 4 5 ar
|
|---|
| 256 | 11 4 19 1
|
|---|
| 257 | 12 5 6 ar
|
|---|
| 258 | 13 5 20 1
|
|---|
| 259 | 14 6 13 1
|
|---|
| 260 | 15 6 7 ar
|
|---|
| 261 | 16 7 8 ar
|
|---|
| 262 | 17 7 9 1
|
|---|
| 263 | 18 8 21 1
|
|---|
| 264 | 19 9 10 1
|
|---|
| 265 | 20 9 11 1
|
|---|
| 266 | 21 9 22 1
|
|---|
| 267 | 22 10 23 1
|
|---|
| 268 | 23 10 24 1
|
|---|
| 269 | 24 10 26 1
|
|---|
| 270 | 25 11 12 2
|
|---|
| 271 | 26 11 13 am BACKBONE|DICT|INTERRES
|
|---|
| 272 | 27 13 25 1
|
|---|
| 273 | @<TRIPOS>SUBSTRUCTURE
|
|---|
| 274 | 1 UNK 1 GROUP 0 **** 0 ROOT
|
|---|
| 275 | @<TRIPOS>MOLECULE
|
|---|
| 276 | 223710304
|
|---|
| 277 | 29 30 1
|
|---|
| 278 | SMALL
|
|---|
| 279 | USER_CHARGES
|
|---|
| 280 |
|
|---|
| 281 |
|
|---|
| 282 | @<TRIPOS>ATOM
|
|---|
| 283 | 1 C1 12.5241 12.5004 14.2362 C.3 1 UNK -0.1800
|
|---|
| 284 | 2 C2 13.5801 12.3009 15.3248 C.3 1 UNK -0.1200
|
|---|
| 285 | 3 C3 14.2676 13.6285 15.7200 C.3 1 UNK 0.1500
|
|---|
| 286 | 4 N4 15.3039 13.4897 16.7766 N.4 1 UNK -0.1000
|
|---|
| 287 | 5 C5 16.4414 12.5960 16.3942 C.3 1 UNK 0.1500
|
|---|
| 288 | 6 C6 17.6276 12.7393 17.3705 C.3 1 UNK 0.0350
|
|---|
| 289 | 7 C7 17.1081 12.6745 18.7565 C.ar 1 UNK -0.1630
|
|---|
| 290 | 8 N8 17.8300 12.3506 19.8771 N.pl3 1 UNK -0.2390
|
|---|
| 291 | 9 C9 17.0064 12.3602 20.9818 C.ar 1 UNK -0.1630
|
|---|
| 292 | 10 C10 15.7687 12.7545 20.5524 C.ar 1 UNK -0.1490
|
|---|
| 293 | 11 C11 15.8228 12.9081 19.1332 C.ar 1 UNK -0.1460
|
|---|
| 294 | 12 C12 14.7375 13.2170 18.1339 C.3 1 UNK 0.2650
|
|---|
| 295 | 13 H13 12.0216 11.5596 14.0101 H 1 UNK 0.0600
|
|---|
| 296 | 14 H14 12.9689 12.8741 13.3133 H 1 UNK 0.0600
|
|---|
| 297 | 15 H15 11.7645 13.2131 14.5553 H 1 UNK 0.0600
|
|---|
| 298 | 16 H16 13.0970 11.8442 16.1889 H 1 UNK 0.0600
|
|---|
| 299 | 17 H17 14.3129 11.5800 14.9618 H 1 UNK 0.0600
|
|---|
| 300 | 18 H18 14.7328 14.0720 14.8369 H 1 UNK 0.0600
|
|---|
| 301 | 19 H19 13.5171 14.3461 16.0586 H 1 UNK 0.0600
|
|---|
| 302 | 20 H20 16.0978 11.5610 16.4049 H 1 UNK 0.0600
|
|---|
| 303 | 21 H21 16.7723 12.8110 15.3770 H 1 UNK 0.0600
|
|---|
| 304 | 22 H22 18.3644 11.9553 17.2027 H 1 UNK 0.0600
|
|---|
| 305 | 23 H23 18.1331 13.6928 17.2165 H 1 UNK 0.0600
|
|---|
| 306 | 24 H24 18.8182 12.1213 19.8747 H 1 UNK 0.3170
|
|---|
| 307 | 25 H25 17.3773 12.1195 21.9660 H 1 UNK 0.1550
|
|---|
| 308 | 26 H26 14.9154 12.8651 21.2033 H 1 UNK 0.1180
|
|---|
| 309 | 27 H27 14.1689 14.0782 18.4855 H 1 UNK 0.0600
|
|---|
| 310 | 28 H28 14.0664 12.3600 18.1069 H 1 UNK 0.0600
|
|---|
| 311 | 29 H29 15.7218 14.4055 16.8629 H 1 UNK 0.2900
|
|---|
| 312 | @<TRIPOS>BOND
|
|---|
| 313 | 1 1 2 1
|
|---|
| 314 | 2 1 13 1
|
|---|
| 315 | 3 1 14 1
|
|---|
| 316 | 4 1 15 1
|
|---|
| 317 | 5 2 3 1
|
|---|
| 318 | 6 2 16 1
|
|---|
| 319 | 7 2 17 1
|
|---|
| 320 | 8 3 4 1
|
|---|
| 321 | 9 3 18 1
|
|---|
| 322 | 10 3 19 1
|
|---|
| 323 | 11 4 12 1
|
|---|
| 324 | 12 4 5 1
|
|---|
| 325 | 13 4 29 1
|
|---|
| 326 | 14 5 6 1
|
|---|
| 327 | 15 5 20 1
|
|---|
| 328 | 16 5 21 1
|
|---|
| 329 | 17 6 7 1
|
|---|
| 330 | 18 6 22 1
|
|---|
| 331 | 19 6 23 1
|
|---|
| 332 | 20 7 11 ar
|
|---|
| 333 | 21 7 8 ar
|
|---|
| 334 | 22 8 9 ar
|
|---|
| 335 | 23 8 24 1
|
|---|
| 336 | 24 9 10 ar
|
|---|
| 337 | 25 9 25 1
|
|---|
| 338 | 26 10 11 ar
|
|---|
| 339 | 27 10 26 1
|
|---|
| 340 | 28 11 12 1
|
|---|
| 341 | 29 12 27 1
|
|---|
| 342 | 30 12 28 1
|
|---|
| 343 | @<TRIPOS>SUBSTRUCTURE
|
|---|
| 344 | 1 UNK 1 GROUP 0 **** 0 ROOT
|
|---|
| 345 | @<TRIPOS>MOLECULE
|
|---|
| 346 | 83255050
|
|---|
| 347 | 26 27 1
|
|---|
| 348 | SMALL
|
|---|
| 349 | USER_CHARGES
|
|---|
| 350 |
|
|---|
| 351 |
|
|---|
| 352 | @<TRIPOS>ATOM
|
|---|
| 353 | 1 C1 15.9450 14.4487 14.7514 C.3 1 UNK -0.1800
|
|---|
| 354 | 2 C2 14.9275 14.1665 15.8734 C.3 1 UNK 0.1150
|
|---|
| 355 | 3 C3 14.1675 15.4802 16.1536 C.3 1 UNK -0.1800
|
|---|
| 356 | 4 C4 13.9398 13.0827 15.4013 C.3 1 UNK -0.1800
|
|---|
| 357 | 5 C5 15.6471 13.6846 17.1217 C.ar 1 UNK 0.2230
|
|---|
| 358 | 6 C6 16.9946 13.1765 17.2402 C.ar 1 UNK -0.3200
|
|---|
| 359 | 7 C7 17.0205 12.8743 18.5625 C.ar 1 UNK 0.2560
|
|---|
| 360 | 8 N8 15.8648 13.1629 19.1454 N.pl3 1 UNK 0.0695
|
|---|
| 361 | 9 N9 14.9673 13.6465 18.2823 N.2 1 UNK -0.5310
|
|---|
| 362 | 10 C10 15.8143 12.8875 20.5471 C.3 1 UNK 0.0025
|
|---|
| 363 | 11 C11 17.2615 12.3498 20.6579 C.2 1 UNK 0.5000
|
|---|
| 364 | 12 O12 17.7681 11.9603 21.7076 O.2 1 UNK -0.5000
|
|---|
| 365 | 13 N13 17.8727 12.3654 19.4560 N.am 1 UNK -0.3850
|
|---|
| 366 | 14 H14 15.4537 14.7777 13.8357 H 1 UNK 0.0600
|
|---|
| 367 | 15 H15 16.5221 13.5597 14.5083 H 1 UNK 0.0600
|
|---|
| 368 | 16 H16 16.6505 15.2284 15.0420 H 1 UNK 0.0600
|
|---|
| 369 | 17 H17 13.3938 15.3433 16.9087 H 1 UNK 0.0600
|
|---|
| 370 | 18 H18 14.8357 16.2627 16.5081 H 1 UNK 0.0600
|
|---|
| 371 | 19 H19 13.6763 15.8527 15.2539 H 1 UNK 0.0600
|
|---|
| 372 | 20 H20 13.1915 12.8733 16.1680 H 1 UNK 0.0600
|
|---|
| 373 | 21 H21 13.4104 13.3911 14.4983 H 1 UNK 0.0600
|
|---|
| 374 | 22 H22 14.4549 12.1469 15.1802 H 1 UNK 0.0600
|
|---|
| 375 | 23 H23 17.7727 13.0598 16.5018 H 1 UNK 0.1500
|
|---|
| 376 | 24 H24 15.6576 13.8021 21.1199 H 1 UNK 0.0600
|
|---|
| 377 | 25 H25 15.0618 12.1301 20.7746 H 1 UNK 0.0600
|
|---|
| 378 | 26 H26 18.8250 12.0810 19.2508 H 1 UNK 0.3000
|
|---|
| 379 | @<TRIPOS>BOND
|
|---|
| 380 | 1 1 2 1
|
|---|
| 381 | 2 1 14 1
|
|---|
| 382 | 3 1 15 1
|
|---|
| 383 | 4 1 16 1
|
|---|
| 384 | 5 2 3 1
|
|---|
| 385 | 6 2 4 1
|
|---|
| 386 | 7 2 5 1
|
|---|
| 387 | 8 3 17 1
|
|---|
| 388 | 9 3 18 1
|
|---|
| 389 | 10 3 19 1
|
|---|
| 390 | 11 4 20 1
|
|---|
| 391 | 12 4 21 1
|
|---|
| 392 | 13 4 22 1
|
|---|
| 393 | 14 5 9 ar
|
|---|
| 394 | 15 5 6 ar
|
|---|
| 395 | 16 6 7 ar
|
|---|
| 396 | 17 6 23 1
|
|---|
| 397 | 18 7 13 1
|
|---|
| 398 | 19 7 8 ar
|
|---|
| 399 | 20 8 9 ar
|
|---|
| 400 | 21 8 10 1
|
|---|
| 401 | 22 10 11 1
|
|---|
| 402 | 23 10 24 1
|
|---|
| 403 | 24 10 25 1
|
|---|
| 404 | 25 11 12 2
|
|---|
| 405 | 26 11 13 am BACKBONE|DICT|INTERRES
|
|---|
| 406 | 27 13 26 1
|
|---|
| 407 | @<TRIPOS>SUBSTRUCTURE
|
|---|
| 408 | 1 UNK 1 GROUP 0 **** 0 ROOT
|
|---|
| 409 | @<TRIPOS>MOLECULE
|
|---|
| 410 | 15953035
|
|---|
| 411 | 27 28 1
|
|---|
| 412 | SMALL
|
|---|
| 413 | USER_CHARGES
|
|---|
| 414 |
|
|---|
| 415 |
|
|---|
| 416 | @<TRIPOS>ATOM
|
|---|
| 417 | 1 O1 16.5202 13.5606 19.7075 O.3 1 UNK -0.5850
|
|---|
| 418 | 2 C2 17.0301 13.5601 18.4374 C.ar 1 UNK 0.1500
|
|---|
| 419 | 3 C3 18.3670 13.9609 18.2470 C.ar 1 UNK -0.1150
|
|---|
| 420 | 4 C4 18.9320 13.9673 16.9588 C.ar 1 UNK -0.1150
|
|---|
| 421 | 5 C5 18.1635 13.5610 15.8532 C.ar 1 UNK -0.1150
|
|---|
| 422 | 6 C6 16.8271 13.1560 16.0343 C.ar 1 UNK -0.1150
|
|---|
| 423 | 7 C7 16.2461 13.1722 17.3211 C.ar 1 UNK 0.8190
|
|---|
| 424 | 8 C8 14.8453 12.7606 17.5105 C.2 1 UNK -0.5556
|
|---|
| 425 | 9 N9 13.8244 13.2508 16.8706 N.pl3 1 UNK -0.0165
|
|---|
| 426 | 10 N10 13.8503 14.2505 15.8882 N.pl3 1 UNK 0.7550
|
|---|
| 427 | 11 C11 13.8967 15.5577 16.2494 C.ar 1 UNK 0.0075
|
|---|
| 428 | 12 C12 13.9038 16.5896 15.2918 C.ar 1 UNK -0.1150
|
|---|
| 429 | 13 C13 13.8548 16.2510 13.9272 C.ar 1 UNK -0.1150
|
|---|
| 430 | 14 C14 13.7943 14.8923 13.5665 C.ar 1 UNK -0.1150
|
|---|
| 431 | 15 C15 13.7886 13.9086 14.5757 C.ar 1 UNK 0.0075
|
|---|
| 432 | 16 H16 18.9680 14.2679 19.0911 H 1 UNK 0.1150
|
|---|
| 433 | 17 H17 19.9576 14.2784 16.8229 H 1 UNK 0.1150
|
|---|
| 434 | 18 H18 18.6046 13.5559 14.8673 H 1 UNK 0.1150
|
|---|
| 435 | 19 H19 16.2624 12.8243 15.1761 H 1 UNK 0.1150
|
|---|
| 436 | 20 H20 14.6656 12.0335 18.2970 H 1 UNK 0.2731
|
|---|
| 437 | 21 H21 12.8941 12.9560 17.1661 H 1 UNK 0.4800
|
|---|
| 438 | 22 H22 13.9214 15.7519 17.3080 H 1 UNK 0.1150
|
|---|
| 439 | 23 H23 13.9477 17.6249 15.6007 H 1 UNK 0.1150
|
|---|
| 440 | 24 H24 13.8676 17.0218 13.1689 H 1 UNK 0.1150
|
|---|
| 441 | 25 H25 13.7670 14.6069 12.5247 H 1 UNK 0.1150
|
|---|
| 442 | 26 H26 13.7472 12.8504 14.3571 H 1 UNK 0.1150
|
|---|
| 443 | 27 H27 17.0714 14.0376 20.3231 H 1 UNK 0.4350
|
|---|
| 444 | @<TRIPOS>BOND
|
|---|
| 445 | 1 1 2 1
|
|---|
| 446 | 2 1 27 1
|
|---|
| 447 | 3 2 7 ar
|
|---|
| 448 | 4 2 3 ar
|
|---|
| 449 | 5 3 4 ar
|
|---|
| 450 | 6 3 16 1
|
|---|
| 451 | 7 4 5 ar
|
|---|
| 452 | 8 4 17 1
|
|---|
| 453 | 9 5 6 ar
|
|---|
| 454 | 10 5 18 1
|
|---|
| 455 | 11 6 7 ar
|
|---|
| 456 | 12 6 19 1
|
|---|
| 457 | 13 7 8 1
|
|---|
| 458 | 14 8 9 2
|
|---|
| 459 | 15 8 20 1
|
|---|
| 460 | 16 9 10 1
|
|---|
| 461 | 17 9 21 1
|
|---|
| 462 | 18 10 15 ar
|
|---|
| 463 | 19 10 11 ar
|
|---|
| 464 | 20 11 12 ar
|
|---|
| 465 | 21 11 22 1
|
|---|
| 466 | 22 12 13 ar
|
|---|
| 467 | 23 12 23 1
|
|---|
| 468 | 24 13 14 ar
|
|---|
| 469 | 25 13 24 1
|
|---|
| 470 | 26 14 15 ar
|
|---|
| 471 | 27 14 25 1
|
|---|
| 472 | 28 15 26 1
|
|---|
| 473 | @<TRIPOS>SUBSTRUCTURE
|
|---|
| 474 | 1 UNK 1 GROUP 0 **** 0 ROOT
|
|---|
| 475 | @<TRIPOS>MOLECULE
|
|---|
| 476 | 436761
|
|---|
| 477 | 24 24 1
|
|---|
| 478 | SMALL
|
|---|
| 479 | USER_CHARGES
|
|---|
| 480 |
|
|---|
| 481 |
|
|---|
| 482 | @<TRIPOS>ATOM
|
|---|
| 483 | 1 C1 16.1641 12.9620 22.1186 C.3 1 UNK -0.1800
|
|---|
| 484 | 2 C2 17.2167 12.3590 21.1960 C.2 1 UNK 0.4700
|
|---|
| 485 | 3 O3 18.1676 11.7731 21.7031 O.2 1 UNK -0.4700
|
|---|
| 486 | 4 C4 17.0986 12.5546 19.7453 C.2 1 UNK -0.1150
|
|---|
| 487 | 5 C5 15.9070 12.7818 19.1634 C.2 1 UNK -0.1150
|
|---|
| 488 | 6 C6 15.6899 13.0776 17.7440 C.ar 1 UNK 0.0000
|
|---|
| 489 | 7 C7 16.6961 13.6441 16.9307 C.ar 1 UNK -0.1150
|
|---|
| 490 | 8 C8 16.4161 13.9250 15.5795 C.ar 1 UNK -0.2051
|
|---|
| 491 | 9 C9 15.1477 13.6003 15.0584 C.ar 1 UNK 0.0075
|
|---|
| 492 | 10 N10 14.2122 13.0168 15.8457 N.pl3 1 UNK 0.6325
|
|---|
| 493 | 11 C11 12.9110 12.6600 15.2615 C.3 1 UNK -0.0575
|
|---|
| 494 | 12 C12 14.4476 12.7610 17.1555 C.ar 1 UNK 0.0075
|
|---|
| 495 | 13 H13 15.9124 13.9730 21.7982 H 1 UNK 0.0600
|
|---|
| 496 | 14 H14 16.5277 13.0137 23.1444 H 1 UNK 0.0600
|
|---|
| 497 | 15 H15 15.2599 12.3602 22.1019 H 1 UNK 0.0600
|
|---|
| 498 | 16 H16 18.0112 12.5224 19.1677 H 1 UNK 0.1150
|
|---|
| 499 | 17 H17 15.0182 12.7817 19.7740 H 1 UNK 0.1150
|
|---|
| 500 | 18 H18 17.6636 13.8975 17.3403 H 1 UNK 0.1150
|
|---|
| 501 | 19 H19 17.1652 14.3853 14.9511 H 1 UNK 0.2051
|
|---|
| 502 | 20 H20 14.8716 13.7803 14.0291 H 1 UNK 0.1150
|
|---|
| 503 | 21 H21 12.4725 11.8345 15.8248 H 1 UNK 0.0600
|
|---|
| 504 | 22 H22 12.2643 13.5370 15.3059 H 1 UNK 0.0600
|
|---|
| 505 | 23 H23 13.0560 12.3495 14.2256 H 1 UNK 0.0600
|
|---|
| 506 | 24 H24 13.6400 12.3028 17.7082 H 1 UNK 0.1150
|
|---|
| 507 | @<TRIPOS>BOND
|
|---|
| 508 | 1 1 2 1
|
|---|
| 509 | 2 1 13 1
|
|---|
| 510 | 3 1 14 1
|
|---|
| 511 | 4 1 15 1
|
|---|
| 512 | 5 2 3 2
|
|---|
| 513 | 6 2 4 1
|
|---|
| 514 | 7 4 5 2
|
|---|
| 515 | 8 4 16 1
|
|---|
| 516 | 9 5 6 1
|
|---|
| 517 | 10 5 17 1
|
|---|
| 518 | 11 6 12 ar
|
|---|
| 519 | 12 6 7 ar
|
|---|
| 520 | 13 7 8 ar
|
|---|
| 521 | 14 7 18 1
|
|---|
| 522 | 15 8 9 ar
|
|---|
| 523 | 16 8 19 1
|
|---|
| 524 | 17 9 10 ar
|
|---|
| 525 | 18 9 20 1
|
|---|
| 526 | 19 10 11 1
|
|---|
| 527 | 20 10 12 ar
|
|---|
| 528 | 21 11 21 1
|
|---|
| 529 | 22 11 22 1
|
|---|
| 530 | 23 11 23 1
|
|---|
| 531 | 24 12 24 1
|
|---|
| 532 | @<TRIPOS>SUBSTRUCTURE
|
|---|
| 533 | 1 UNK 1 GROUP 0 **** 0 ROOT
|
|---|
| 534 | @<TRIPOS>MOLECULE
|
|---|
| 535 | 223710304
|
|---|
| 536 | 29 30 1
|
|---|
| 537 | SMALL
|
|---|
| 538 | USER_CHARGES
|
|---|
| 539 |
|
|---|
| 540 |
|
|---|
| 541 | @<TRIPOS>ATOM
|
|---|
| 542 | 1 C1 12.2114 12.5891 14.5051 C.3 1 UNK -0.1800
|
|---|
| 543 | 2 C2 13.2533 12.1297 15.5239 C.3 1 UNK -0.1200
|
|---|
| 544 | 3 C3 14.4354 13.1105 15.6256 C.3 1 UNK 0.1500
|
|---|
| 545 | 4 N4 15.3917 12.7284 16.6929 N.4 1 UNK -0.1000
|
|---|
| 546 | 5 C5 16.7598 13.2943 16.4795 C.3 1 UNK 0.1500
|
|---|
| 547 | 6 C6 17.7900 12.6554 17.4385 C.3 1 UNK 0.0350
|
|---|
| 548 | 7 C7 17.2185 12.6215 18.8068 C.ar 1 UNK -0.1630
|
|---|
| 549 | 8 N8 17.9034 12.3590 19.9672 N.pl3 1 UNK -0.2390
|
|---|
| 550 | 9 C9 17.0306 12.3587 21.0341 C.ar 1 UNK -0.1630
|
|---|
| 551 | 10 C10 15.7860 12.6213 20.5307 C.ar 1 UNK -0.1490
|
|---|
| 552 | 11 C11 15.9017 12.7628 19.1159 C.ar 1 UNK -0.1460
|
|---|
| 553 | 12 C12 14.8548 12.9998 18.0604 C.3 1 UNK 0.2650
|
|---|
| 554 | 13 H13 11.4093 11.8536 14.4039 H 1 UNK 0.0600
|
|---|
| 555 | 14 H14 12.6649 12.7317 13.5242 H 1 UNK 0.0600
|
|---|
| 556 | 15 H15 11.7642 13.5382 14.8043 H 1 UNK 0.0600
|
|---|
| 557 | 16 H16 12.7547 12.0031 16.4825 H 1 UNK 0.0600
|
|---|
| 558 | 17 H17 13.6229 11.1465 15.2359 H 1 UNK 0.0600
|
|---|
| 559 | 18 H18 14.9476 13.1161 14.6607 H 1 UNK 0.0600
|
|---|
| 560 | 19 H19 14.0861 14.1304 15.7949 H 1 UNK 0.0600
|
|---|
| 561 | 20 H20 17.0895 13.1441 15.4496 H 1 UNK 0.0600
|
|---|
| 562 | 21 H21 16.7197 14.3732 16.6439 H 1 UNK 0.0600
|
|---|
| 563 | 22 H22 18.0108 11.6337 17.1233 H 1 UNK 0.0600
|
|---|
| 564 | 23 H23 18.7309 13.2067 17.4228 H 1 UNK 0.0600
|
|---|
| 565 | 24 H24 18.9009 12.1882 20.0130 H 1 UNK 0.3170
|
|---|
| 566 | 25 H25 17.3698 12.1804 22.0427 H 1 UNK 0.1550
|
|---|
| 567 | 26 H26 14.8941 12.6805 21.1330 H 1 UNK 0.1180
|
|---|
| 568 | 27 H27 14.5039 14.0299 18.1457 H 1 UNK 0.0600
|
|---|
| 569 | 28 H28 14.0164 12.3347 18.2605 H 1 UNK 0.0600
|
|---|
| 570 | 29 H29 15.5088 11.7266 16.6372 H 1 UNK 0.2900
|
|---|
| 571 | @<TRIPOS>BOND
|
|---|
| 572 | 1 1 2 1
|
|---|
| 573 | 2 1 13 1
|
|---|
| 574 | 3 1 14 1
|
|---|
| 575 | 4 1 15 1
|
|---|
| 576 | 5 2 3 1
|
|---|
| 577 | 6 2 16 1
|
|---|
| 578 | 7 2 17 1
|
|---|
| 579 | 8 3 4 1
|
|---|
| 580 | 9 3 18 1
|
|---|
| 581 | 10 3 19 1
|
|---|
| 582 | 11 4 12 1
|
|---|
| 583 | 12 4 5 1
|
|---|
| 584 | 13 4 29 1
|
|---|
| 585 | 14 5 6 1
|
|---|
| 586 | 15 5 20 1
|
|---|
| 587 | 16 5 21 1
|
|---|
| 588 | 17 6 7 1
|
|---|
| 589 | 18 6 22 1
|
|---|
| 590 | 19 6 23 1
|
|---|
| 591 | 20 7 11 ar
|
|---|
| 592 | 21 7 8 ar
|
|---|
| 593 | 22 8 9 ar
|
|---|
| 594 | 23 8 24 1
|
|---|
| 595 | 24 9 10 ar
|
|---|
| 596 | 25 9 25 1
|
|---|
| 597 | 26 10 11 ar
|
|---|
| 598 | 27 10 26 1
|
|---|
| 599 | 28 11 12 1
|
|---|
| 600 | 29 12 27 1
|
|---|
| 601 | 30 12 28 1
|
|---|
| 602 | @<TRIPOS>SUBSTRUCTURE
|
|---|
| 603 | 1 UNK 1 GROUP 0 **** 0 ROOT
|
|---|
![[ChimeraX Issue Tracking System]](/trac/ChimeraX/chrome/site/ChimeraX-icon.svg){kind=icon}
