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Showing structure for CHEM057323: Californine
11012304 -OEChem-09172605033D 38 43 0 1 0 0 0 0 0999 V2000 -4.5252 -1.1449 -1.2408 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5241 -1.1509 1.2374 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3344 -1.7634 1.0799 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 -1.7603 -1.0857 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0083 2.8027 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6440 1.9516 -1.0113 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6427 1.9471 1.0172 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4522 1.2353 -1.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4521 1.2274 1.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6316 0.9673 -0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6313 0.9653 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5139 0.5924 0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5138 0.5959 -0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6385 0.4020 -1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6379 0.3967 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4119 -0.3276 1.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4114 -0.3221 -1.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4978 -0.5054 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4969 -0.5087 0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 -0.8594 0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 -0.8576 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0507 -1.9406 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0493 -1.9427 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2065 2.6131 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 2.6049 1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9555 1.9687 -2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0073 0.4750 -2.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9553 1.9606 2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 0.4654 2.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7169 3.3842 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7390 0.6676 -2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7380 0.6583 2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3436 -0.6123 2.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3433 -0.6027 -2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0017 -2.9977 -0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1001 -1.6673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9996 -3.0008 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0989 -1.6695 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 3 20 1 0 0 0 0 3 22 1 0 0 0 0 4 21 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 32 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 21 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11012304 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.36 10 -0.14 11 -0.14 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 0.08 21 0.08 22 0.56 23 0.56 3 -0.36 30 0.36 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.36 5 -0.9 6 0.41 7 0.41 8 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 5 1 3 18 20 22 rings 5 2 4 19 21 23 rings 6 10 12 14 16 18 20 rings 6 11 13 15 17 19 21 rings 6 5 6 7 8 11 13 rings 6 5 6 7 9 10 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00A808D000000001 > <PUBCHEM_MMFF94_ENERGY> 61.7612 > <PUBCHEM_FEATURE_SELFOVERLAP> 62.535 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 11386365967355157151 10863032 1 11025797591424770953 10948715 1 9151173155573107400 11578080 2 18410852161594454240 11796584 16 18334568036606270903 11961588 58 11242256307091719155 12035759 4 15647602359548917040 12363563 72 18410016537051136000 12633257 1 14908175365325901219 12670546 177 15791449322611666358 12824470 246 18411420570513495336 12892183 10 15841558448355930650 13103583 49 17489318472621569875 13544653 18 18342737420653206040 13583140 156 15841262658321580443 13911987 19 16883895652240749012 14178342 30 17345212029172637377 14341114 328 15123504852064833410 14848178 5 18410854364912092454 14950920 106 15984817087173604918 15163728 17 9150896121644932123 15209294 21 12895064115877756948 15210252 30 11602815804877345334 15475509 35 17412182436956410459 15475509 8 17894623743962297685 15534591 1 9222938249527154896 16752209 62 17385997339010014953 17921350 177 8567191877201793895 1813 80 18343311378549960293 18186145 218 14418140616385298636 193927 3 18410581686028150659 19784866 240 18410577305773308603 19862831 5 15719391732863171093 200 152 17530972341390141844 20775438 99 17175459812125387355 20775530 9 18048041774539539554 21421861 104 17559696090459890137 21475661 188 10447931672046312659 21731228 192 13398628338060343692 21756936 100 11455590094638323122 22393880 68 14851897975534543642 22620623 9 17969214551770003381 23379529 103 17750808820649474299 23559900 14 17749665285311157644 25 1 11674875576468401004 2637199 183 13695861528584404529 2838139 119 10737281368141018886 3009799 131 13695864810646281162 3027735 51 18043809788595969315 3286 77 18272368697887055665 3737641 26 17630342843702933470 38570 142 15552746581821065160 394222 165 16125561404389297041 4028521 119 11963397340333739982 427121 178 12391244845452311541 46194498 28 16372426993647515063 463206 1 18260545653891953227 474 4 8502381018288875139 633830 44 8430331125079894961 7064713 232 14620800413816084543 76465 3 18410853261104971207 7808743 9 10807639121618516346 7970288 3 18410576188470784807 90316 7 16343713131603000297 > <PUBCHEM_SHAPE_MULTIPOLES> 444.87 9.44 2.24 1.71 0.01 0.35 0 -9.65 0.02 0 0 0 0.27 0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 1030.036 > <PUBCHEM_SHAPE_VOLUME> 226.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM057323: Californine
