| 1 | 73530
|
|---|
| 2 | RDKit 3D
|
|---|
| 3 |
|
|---|
| 4 | 17 19 0 0 1 0 0 0 0 0999 V2000
|
|---|
| 5 | 162.3636 145.9674 166.1625 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|---|
| 6 | 162.7713 147.4243 164.4781 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|---|
| 7 | 163.3775 149.4501 166.1717 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|---|
| 8 | 162.5699 151.3556 169.2602 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|---|
| 9 | 163.1532 150.6810 166.8727 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|---|
| 10 | 162.6953 149.2261 168.8719 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|---|
| 11 | 162.8158 150.4726 168.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|---|
| 12 | 162.9151 148.0359 168.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|---|
| 13 | 162.4792 148.4018 166.6118 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|---|
| 14 | 162.3700 149.3702 170.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|---|
| 15 | 162.3004 150.7328 170.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|---|
| 16 | 162.0428 151.4237 166.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|---|
| 17 | 162.5457 147.2579 165.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|---|
| 18 | 162.1400 148.4507 171.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|---|
| 19 | 161.9885 151.1765 171.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|---|
| 20 | 161.8302 148.9175 172.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|---|
| 21 | 161.7590 150.2829 172.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|---|
| 22 | 1 13 1 0
|
|---|
| 23 | 2 13 2 0
|
|---|
| 24 | 5 3 1 6
|
|---|
| 25 | 3 9 1 0
|
|---|
| 26 | 4 7 1 0
|
|---|
| 27 | 4 11 1 0
|
|---|
| 28 | 5 7 1 0
|
|---|
| 29 | 12 5 1 6
|
|---|
| 30 | 6 7 2 0
|
|---|
| 31 | 8 6 1 6
|
|---|
| 32 | 6 10 1 0
|
|---|
| 33 | 8 9 1 0
|
|---|
| 34 | 9 13 1 6
|
|---|
| 35 | 10 11 2 0
|
|---|
| 36 | 10 14 1 0
|
|---|
| 37 | 11 15 1 0
|
|---|
| 38 | 14 16 2 0
|
|---|
| 39 | 15 17 2 0
|
|---|
| 40 | 16 17 1 0
|
|---|
| 41 | M END
|
|---|
| 42 | > <PUBCHEM_COMPOUND_CID> (1)
|
|---|
| 43 | 73530
|
|---|
| 44 |
|
|---|
| 45 | > <PUBCHEM_CONFORMER_RMSD> (1)
|
|---|
| 46 | 0.6
|
|---|
| 47 |
|
|---|
| 48 | > <PUBCHEM_CONFORMER_DIVERSEORDER> (1)
|
|---|
| 49 | 1
|
|---|
| 50 | 3
|
|---|
| 51 | 4
|
|---|
| 52 | 2
|
|---|
| 53 |
|
|---|
| 54 | > <PUBCHEM_MMFF94_PARTIAL_CHARGES> (1)
|
|---|
| 55 | 22
|
|---|
| 56 | 1 -0.65
|
|---|
| 57 | 11 -0.15
|
|---|
| 58 | 13 0.66
|
|---|
| 59 | 14 -0.15
|
|---|
| 60 | 15 -0.15
|
|---|
| 61 | 16 -0.15
|
|---|
| 62 | 17 -0.15
|
|---|
| 63 | 2 -0.57
|
|---|
| 64 | 22 0.36
|
|---|
| 65 | 23 0.27
|
|---|
| 66 | 27 0.15
|
|---|
| 67 | 28 0.15
|
|---|
| 68 | 29 0.15
|
|---|
| 69 | 3 -0.9
|
|---|
| 70 | 30 0.15
|
|---|
| 71 | 31 0.5
|
|---|
| 72 | 4 0.03
|
|---|
| 73 | 5 0.45
|
|---|
| 74 | 6 -0.18
|
|---|
| 75 | 7 -0.33
|
|---|
| 76 | 8 0.18
|
|---|
| 77 | 9 0.33
|
|---|
| 78 |
|
|---|
| 79 | > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> (1)
|
|---|
| 80 | 1.8
|
|---|
| 81 |
|
|---|
| 82 | > <PUBCHEM_PHARMACOPHORE_FEATURES> (1)
|
|---|
| 83 | 10
|
|---|
| 84 | 1 1 acceptor
|
|---|
| 85 | 1 2 acceptor
|
|---|
| 86 | 1 3 cation
|
|---|
| 87 | 1 3 donor
|
|---|
| 88 | 1 4 cation
|
|---|
| 89 | 1 4 donor
|
|---|
| 90 | 3 1 2 13 anion
|
|---|
| 91 | 5 4 6 7 10 11 rings
|
|---|
| 92 | 6 10 11 14 15 16 17 rings
|
|---|
| 93 | 6 3 5 6 7 8 9 rings
|
|---|
| 94 |
|
|---|
| 95 | > <PUBCHEM_HEAVY_ATOM_COUNT> (1)
|
|---|
| 96 | 17
|
|---|
| 97 |
|
|---|
| 98 | > <PUBCHEM_ATOM_DEF_STEREO_COUNT> (1)
|
|---|
| 99 | 0
|
|---|
| 100 |
|
|---|
| 101 | > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> (1)
|
|---|
| 102 | 2
|
|---|
| 103 |
|
|---|
| 104 | > <PUBCHEM_BOND_DEF_STEREO_COUNT> (1)
|
|---|
| 105 | 0
|
|---|
| 106 |
|
|---|
| 107 | > <PUBCHEM_BOND_UDEF_STEREO_COUNT> (1)
|
|---|
| 108 | 0
|
|---|
| 109 |
|
|---|
| 110 | > <PUBCHEM_ISOTOPIC_ATOM_COUNT> (1)
|
|---|
| 111 | 0
|
|---|
| 112 |
|
|---|
| 113 | > <PUBCHEM_COMPONENT_COUNT> (1)
|
|---|
| 114 | 1
|
|---|
| 115 |
|
|---|
| 116 | > <PUBCHEM_CACTVS_TAUTO_COUNT> (1)
|
|---|
| 117 | 1
|
|---|
| 118 |
|
|---|
| 119 | > <PUBCHEM_CONFORMER_ID> (1)
|
|---|
| 120 | 00011F3A00000001
|
|---|
| 121 |
|
|---|
| 122 | > <PUBCHEM_MMFF94_ENERGY> (1)
|
|---|
| 123 | 28.7829
|
|---|
| 124 |
|
|---|
| 125 | > <PUBCHEM_FEATURE_SELFOVERLAP> (1)
|
|---|
| 126 | 50.976
|
|---|
| 127 |
|
|---|
| 128 | > <PUBCHEM_SHAPE_FINGERPRINT> (1)
|
|---|
| 129 | 10062212 137 18336816589635638186
|
|---|
| 130 | 10608611 8 18338515356390726616
|
|---|
| 131 | 10967382 1 18410292467546931352
|
|---|
| 132 | 11132069 177 18411130364274551072
|
|---|
| 133 | 11471102 20 18410290277097844644
|
|---|
| 134 | 11543360 7 15697987574381071744
|
|---|
| 135 | 11578080 2 17058076963986265371
|
|---|
| 136 | 12173636 292 18412257350612908541
|
|---|
| 137 | 122479 349 18334297569319165867
|
|---|
| 138 | 12500047 106 18342451577889784760
|
|---|
| 139 | 13140716 1 18337385037088786530
|
|---|
| 140 | 13380535 76 18411981347208417150
|
|---|
| 141 | 13583140 156 16950548983281729649
|
|---|
| 142 | 14897335 6 18411134744814015266
|
|---|
| 143 | 15099037 51 18340771434081477166
|
|---|
| 144 | 15196674 1 18409730694525234528
|
|---|
| 145 | 15309172 13 18411986819328808419
|
|---|
| 146 | 15442244 35 18409443679230817530
|
|---|
| 147 | 15775835 57 18408888442526865912
|
|---|
| 148 | 16945 1 18337664226868848522
|
|---|
| 149 | 1741750 31 18343585156950252475
|
|---|
| 150 | 18186145 218 18271530801302016677
|
|---|
| 151 | 20510252 161 18269279134653313083
|
|---|
| 152 | 20645477 56 18341334482481386624
|
|---|
| 153 | 21267235 1 18337680814027485322
|
|---|
| 154 | 21501502 16 18337948021391539230
|
|---|
| 155 | 21524375 3 18410856547187599299
|
|---|
| 156 | 2334 1 18193555794945126970
|
|---|
| 157 | 23402539 116 18201711838697560108
|
|---|
| 158 | 23402655 69 18342735182933280836
|
|---|
| 159 | 23557571 272 17986965235255975718
|
|---|
| 160 | 23558518 356 17827356901821347936
|
|---|
| 161 | 23559900 14 18131069355839445704
|
|---|
| 162 | 238 59 17250572553781280957
|
|---|
| 163 | 25 1 18410290268222936980
|
|---|
| 164 | 2748010 2 18410301323479442878
|
|---|
| 165 | 335352 9 18337953381626795518
|
|---|
| 166 | 34934 24 18409722968068966690
|
|---|
| 167 | 5104073 3 18336825394355207176
|
|---|
| 168 | 633830 44 17916311524361975597
|
|---|
| 169 | 6430166 295 18408601448717750408
|
|---|
| 170 | 69090 78 18411416219938496943
|
|---|
| 171 | 7364860 26 18339924788743144554
|
|---|
| 172 | 7832392 63 18410571825263059660
|
|---|
| 173 | 81228 2 17976524332894342867
|
|---|
| 174 | 8272917 22 17983014454007538781
|
|---|
| 175 | 9709674 26 18412268362893672734
|
|---|
| 176 |
|
|---|
| 177 | > <PUBCHEM_SHAPE_MULTIPOLES> (1)
|
|---|
| 178 | 328.15
|
|---|
| 179 | 7.46
|
|---|
| 180 | 2.38
|
|---|
| 181 | 0.75
|
|---|
| 182 | 0.75
|
|---|
| 183 | 0.73
|
|---|
| 184 | 0.05
|
|---|
| 185 | -3.62
|
|---|
| 186 | -0.3
|
|---|
| 187 | -1.08
|
|---|
| 188 | 0.48
|
|---|
| 189 | -0.33
|
|---|
| 190 | 0.12
|
|---|
| 191 | -0.18
|
|---|
| 192 |
|
|---|
| 193 | > <PUBCHEM_SHAPE_SELFOVERLAP> (1)
|
|---|
| 194 | 721.811
|
|---|
| 195 |
|
|---|
| 196 | > <PUBCHEM_SHAPE_VOLUME> (1)
|
|---|
| 197 | 176.1
|
|---|
| 198 |
|
|---|
| 199 | > <PUBCHEM_COORDINATE_TYPE> (1)
|
|---|
| 200 | 2
|
|---|
| 201 | 5
|
|---|
| 202 | 10
|
|---|
| 203 |
|
|---|
| 204 | $$$$
|
|---|
![[ChimeraX Issue Tracking System]](/trac/ChimeraX/chrome/site/ChimeraX-icon.svg){kind=icon}
