| 176155 |
| -OEChem-10052115113D |
|
|
| 43 46 0 1 0 0 0 0 0999 V2000 |
| -7.0302 -0.1790 0.2970 S 0 0 1 0 0 0 0 0 0 0 0 0 |
| 5.6858 -3.5841 -0.0427 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.4273 -1.6153 0.0983 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.3207 1.1768 0.0526 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2045 -1.0406 0.0940 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.0351 3.8347 -0.1423 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.0105 0.8712 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.0537 -0.5006 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0110 -0.0025 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4523 -0.0448 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.2488 -1.2965 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0395 1.8794 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1369 -1.1229 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1606 0.9925 0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.8681 -1.6581 1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.7905 -1.7077 -1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.2392 -0.1264 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5304 -1.1636 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5542 0.9517 0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.4995 2.3431 -1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.5766 2.3927 1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.0292 -2.4308 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9515 -2.4805 -1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.5709 -2.8422 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4895 3.3126 -1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.5631 3.3600 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.3448 0.6806 -1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.7146 2.1087 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6040 -1.9396 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6575 1.8405 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.4587 -1.3455 2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.3198 -1.4341 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.0408 -2.0113 -0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.0926 1.7660 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.1058 1.9667 -2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.2443 2.0559 2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.5119 -2.7124 2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.3736 -2.8007 -2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.8824 3.7070 -2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.0145 3.7919 1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.8607 0.1507 -2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.9680 1.7043 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.4239 0.7041 -1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 3 2 0 0 0 0 |
| 1 17 1 0 0 0 0 |
| 1 27 1 0 0 0 0 |
| 2 24 1 0 0 0 0 |
| 4 7 1 0 0 0 0 |
| 4 9 1 0 0 0 0 |
| 4 28 1 0 0 0 0 |
| 5 8 1 0 0 0 0 |
| 5 9 2 0 0 0 0 |
| 6 25 2 0 0 0 0 |
| 6 26 1 0 0 0 0 |
| 7 8 2 0 0 0 0 |
| 7 12 1 0 0 0 0 |
| 8 11 1 0 0 0 0 |
| 9 10 1 0 0 0 0 |
| 10 13 2 0 0 0 0 |
| 10 14 1 0 0 0 0 |
| 11 15 2 0 0 0 0 |
| 11 16 1 0 0 0 0 |
| 12 20 2 0 0 0 0 |
| 12 21 1 0 0 0 0 |
| 13 18 1 0 0 0 0 |
| 13 29 1 0 0 0 0 |
| 14 19 2 0 0 0 0 |
| 14 30 1 0 0 0 0 |
| 15 22 1 0 0 0 0 |
| 15 31 1 0 0 0 0 |
| 16 23 2 0 0 0 0 |
| 16 32 1 0 0 0 0 |
| 17 18 2 0 0 0 0 |
| 17 19 1 0 0 0 0 |
| 18 33 1 0 0 0 0 |
| 19 34 1 0 0 0 0 |
| 20 25 1 0 0 0 0 |
| 20 35 1 0 0 0 0 |
| 21 26 2 0 0 0 0 |
| 21 36 1 0 0 0 0 |
| 22 24 2 0 0 0 0 |
| 22 37 1 0 0 0 0 |
| 23 24 1 0 0 0 0 |
| 23 38 1 0 0 0 0 |
| 25 39 1 0 0 0 0 |
| 26 40 1 0 0 0 0 |
| 27 41 1 0 0 0 0 |
| 27 42 1 0 0 0 0 |
| 27 43 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 176155 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 0.8 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 1 |
| 5 |
| 2 |
| 4 |
| 3 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 40 |
| 1 0.24 |
| 10 0.05 |
| 11 0.05 |
| 12 0.05 |
| 13 -0.15 |
| 14 -0.15 |
| 15 -0.15 |
| 16 -0.15 |
| 17 0.06 |
| 18 -0.15 |
| 19 -0.15 |
| 2 -0.19 |
| 20 -0.15 |
| 21 -0.15 |
| 22 -0.15 |
| 23 -0.15 |
| 24 0.19 |
| 25 0.16 |
| 26 0.16 |
| 27 0.19 |
| 28 0.27 |
| 29 0.15 |
| 3 -0.5 |
| 30 0.15 |
| 31 0.15 |
| 32 0.15 |
| 33 0.15 |
| 34 0.15 |
| 35 0.15 |
| 36 0.15 |
| 37 0.15 |
| 38 0.15 |
| 39 0.15 |
| 4 0.03 |
| 40 0.15 |
| 5 -0.57 |
| 6 -0.62 |
| 7 -0.2 |
| 8 0.17 |
| 9 0.13 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 4 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 8 |
| 1 3 acceptor |
| 1 4 donor |
| 1 6 acceptor |
| 3 4 5 9 cation |
| 5 4 5 7 8 9 rings |
| 6 10 13 14 17 18 19 rings |
| 6 11 15 16 22 23 24 rings |
| 6 6 12 20 21 25 26 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 27 |
|
|
| > <PUBCHEM_ATOM_DEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> |
| 1 |
|
|
| > <PUBCHEM_BOND_DEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_BOND_UDEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_ISOTOPIC_ATOM_COUNT> |
| 0 |
|
|
| > <PUBCHEM_COMPONENT_COUNT> |
| 1 |
|
|
| > <PUBCHEM_CACTVS_TAUTO_COUNT> |
| 3 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 0002B01B00000001 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 70.441 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 40.597 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10411042 1 18266459794299720970 |
| 10554248 39 18340755002027109653 |
| 10721379 63 18340780303384070108 |
| 12107183 9 18053956056549289033 |
| 12166972 35 18200875076094501683 |
| 12616971 3 18131063832337449407 |
| 12730499 353 18268159832037802401 |
| 12788726 201 17611470736145425730 |
| 13009979 54 18059019367138995320 |
| 13073987 5 18339929307639155225 |
| 13383668 362 18198890577976817906 |
| 133893 2 18264511571227275856 |
| 13533116 47 18411982485875611953 |
| 13540713 4 17968956308429737099 |
| 13590594 115 18192161395095108408 |
| 1361 4 18266740380556448135 |
| 13878862 14 18264749057149071221 |
| 13955234 65 18411139177452497280 |
| 14118638 360 18197779006887658023 |
| 14170010 4 18411979165823765488 |
| 14461889 52 17970350536850641211 |
| 14739800 52 17703502302456704352 |
| 15081414 286 18334296509180357413 |
| 15439362 3 18335984285308969708 |
| 15664445 248 18198356074145549182 |
| 1577012 14 18060425742566220993 |
| 15927050 60 18196091277444431734 |
| 16991971 28 18200046045002801246 |
| 16993427 108 17898557693176977450 |
| 17844677 252 18335704910665984897 |
| 1813 80 18269280054261805606 |
| 18222031 100 18341052891641136522 |
| 18335252 98 18192155005038145307 |
| 20028762 73 18201155464925352591 |
| 20554085 129 17915171541516300520 |
| 20612939 158 18410016537531281453 |
| 20771845 65 18130506332412566970 |
| 21033648 29 17167854271605304663 |
| 21049683 271 18334303042020137332 |
| 21267235 1 18339648850301038499 |
| 21304303 172 17984707710282644000 |
| 2132832 1 18201721695932640265 |
| 21344244 78 18060126609902959768 |
| 21781055 127 16486153729273759203 |
| 21859007 373 17823677699992496837 |
| 22182313 1 17749934614225889605 |
| 23366157 5 18333453170691678420 |
| 23559900 14 18412820283539649363 |
| 249057 25 17775008956197593889 |
| 249999 5 18339359768657457584 |
| 25147074 1 18201453449518342281 |
| 3004659 81 18341614798238939883 |
| 3411729 13 18337104678882986384 |
| 4073 2 18116155661413681451 |
| 4409770 3 17251173913695924764 |
| 5104073 3 18341059575358874963 |
| 5219985 9 18265054622776627610 |
| 5385378 56 18339360880969883520 |
| 5912855 24 18055630862019910799 |
| 59755656 215 18337114557244755868 |
| 6086070 43 18045206164458530949 |
| 67856867 119 18342454871955744545 |
| 70251023 43 18336267838379575259 |
| 8863177 126 18042141976044931323 |
| 9841814 1 18260542291211440178 |
| 9962374 69 18342168977896140383 |
| 9981440 41 17978507864776878264 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 531.41 |
| 16.04 |
| 4.23 |
| 1.17 |
| 32.52 |
| 1.73 |
| 0.1 |
| -5.14 |
| 1.24 |
| -10.99 |
| 0.21 |
| -0.71 |
| 0.21 |
| -0.21 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1165.817 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 292.2 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
