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Showing structure for CHEM044317: gestonorone
102210 -OEChem-10131908453D 51 54 0 1 0 0 0 0 0999 V2000 -3.3465 0.1784 1.8778 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4370 1.8701 -0.4249 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3607 0.3129 0.7643 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0424 0.2987 -0.1967 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1936 -0.9228 0.2287 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2173 -0.9050 -0.3665 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9510 0.3825 0.1094 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3880 -0.0753 0.4768 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3377 1.5582 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 -2.1102 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 1.6580 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5224 -1.5957 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3859 0.4668 -0.4957 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0261 -2.1437 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2264 0.4179 -1.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4178 -2.1069 -0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1545 -0.8285 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1399 1.6870 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5605 0.7128 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6287 1.6436 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4304 -0.8786 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8949 0.0175 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2241 0.3624 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0709 -0.9030 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1584 -0.9024 -1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0575 0.3102 1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3031 1.5535 1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8830 2.4637 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8545 -2.9833 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 -2.4117 -1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1245 1.8807 -1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5741 2.5203 0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1625 -1.8510 -0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9174 -2.1070 1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2962 0.5978 -1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5177 -3.0560 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1076 -2.2032 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2762 0.4043 -2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8339 -0.3933 -2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7078 1.3604 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3288 -2.1938 -1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9796 -2.9861 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9970 1.7364 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 2.6127 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3035 1.1393 2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1230 2.4883 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8240 1.7071 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9472 -1.8174 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9908 -0.6256 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0277 -0.5575 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6873 0.7717 -0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 45 1 0 0 0 0 2 19 2 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 102210 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 13 0.14 16 0.14 17 -0.28 19 0.45 2 -0.57 20 0.06 21 -0.14 22 0.06 23 0.49 3 -0.57 45 0.4 48 0.15 8 0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 5 4 5 8 10 12 rings 6 13 17 18 20 21 23 rings 6 4 5 6 7 9 11 rings 6 6 7 13 14 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 16 > <PUBCHEM_CONFORMER_ID> 00018F4200000001 > <PUBCHEM_MMFF94_ENERGY> 66.6797 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.692 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18261109712336670672 10366900 7 17489867133081270842 10411042 1 17618786851609035750 11089746 13 17418369207805559440 11132069 177 18409172112221432278 11578080 2 16807555189449436894 12107183 9 17693947288681059699 12236239 1 17561082480043479503 12403259 415 18334005108481218252 12403814 3 17749105599880664191 12507557 5 18411982481047998576 12788726 201 17560804256067187161 13140716 1 18267304416260038168 13214271 11 18341612637669969191 13224815 77 18342741818931767262 13402501 40 18409166614868943688 13533116 47 17775286010814576135 13675066 3 18113345214433249499 14341114 176 18409733937489456018 14790565 3 18411986857736165768 15163728 17 15050071632158419601 15196674 1 18410576218845830878 15375358 24 18408326574889482835 15536298 74 18271531918394427414 15788980 27 17894351102852489200 16945 1 18339929203452313454 1813 80 16805609161374019278 19141452 34 18408605894088029663 19489759 90 17167860859742472185 19784866 9 18410572877487803874 200 152 18130784555893214693 20645477 70 18342740667648566670 20715895 44 18263358084418631797 21033648 29 18261094275586405356 21267235 1 18410866446675980791 21279426 13 18267021643950016300 21421861 104 17896310325610675330 22182313 1 18114741508327553527 23227448 37 18412825815156833247 23402539 116 18412257367845440606 23559900 14 18341613655867751782 26918003 58 18335138700225737584 296302 2 18343303664762179878 3004659 81 18260832596888843732 335352 9 18410575076147017316 34797466 226 15482673519644166152 34934 24 18411696565212481087 350125 39 18268152131435838099 3545911 37 18412546509233259918 3633792 109 18270678654848887605 3680242 22 18263081033394912170 4214541 1 18409166627474329205 42630746 31 18342740702387996054 4340502 62 17095530565335522467 474 4 18412829101112529122 5104073 3 18335989674949582011 5283173 99 18187920608859150093 542803 24 17603870009487895716 59755656 215 18340211800196203966 9709674 26 18412551985190488134 > <PUBCHEM_SHAPE_MULTIPOLES> 455.72 11.84 2.13 0.95 4 0.46 0.02 -2.63 -1.56 0.3 0.14 -0.53 -0.07 0.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 981.309 > <PUBCHEM_SHAPE_VOLUME> 248.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044317: gestonorone
