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Showing structure for CHEM042884: theocardine
101172 -OEChem-10101914483D 32 33 0 1 0 0 0 0 0999 V2000 2.2662 -1.5325 -1.2598 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1073 -2.1375 0.6020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1862 2.4159 0.2615 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9402 0.3747 0.3043 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6720 0.1373 0.4361 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0312 1.7871 -0.0578 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6996 -1.2922 0.0053 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2809 0.8314 -0.3448 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0730 -0.1568 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5541 -0.5583 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8536 -0.4312 -0.5659 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9379 0.7367 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2176 -0.9694 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 1.5213 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3261 -0.7473 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7118 -0.4114 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4798 3.1534 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8460 -2.7212 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1224 -1.0352 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5177 0.6805 1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 0.4465 -1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8502 -0.9649 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4416 -1.6215 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7356 -0.7292 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 3.8663 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2313 3.4161 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9214 3.2129 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8920 -2.9982 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2202 -3.2091 -0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5337 -3.0030 1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7536 -1.6482 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8563 1.1304 -0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 31 1 0 0 0 0 2 13 2 0 0 0 0 3 14 2 0 0 0 0 4 15 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 16 2 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 101172 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 11 5 10 7 3 9 8 6 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.68 10 -0.24 11 0.28 12 0.29 13 0.71 14 0.69 15 0.28 16 0.04 17 0.3 18 0.26 2 -0.57 24 0.15 3 -0.57 31 0.4 32 0.4 4 -0.68 5 -0.42 6 -0.42 7 0.05 8 -0.57 9 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 3 7 8 16 cation 5 7 8 10 12 16 rings 6 5 6 10 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00018B3400000001 > <PUBCHEM_MMFF94_ENERGY> 30.0206 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.788 > <PUBCHEM_SHAPE_FINGERPRINT> 10493431 412 18125731075872362737 10967382 1 18409443704810535379 11132069 177 18411418401739613928 11206711 2 18263637386152173829 11680986 33 18049160274195612451 12032990 46 18337674229963738619 12173636 292 17976820887237999245 12236239 1 17458340811088799026 12553582 1 18408594860343465563 13140716 1 18337675325301601777 14251745 187 18342453729615750154 14614273 12 17897160226112243981 14790565 3 17979924808901190857 14911166 2 18409158901344927253 15536298 74 18270115854412349616 16945 1 18336818698379898585 17134986 127 17398671199069340724 19141452 34 18059580221744701951 200 152 17275383196554044514 20510252 161 18270399365171981696 20645476 183 17385443219710087187 20645477 70 17761199321960317199 20871999 31 18339641122805566621 21029758 11 18342733018280358537 21041028 32 18269571579614768769 221490 88 18047756184994163187 22213442 358 18341332283479165070 22802520 49 18341335590704131867 2334 1 18120650486111324185 23402539 116 18409160022368607070 23557571 272 18201164239579584484 23559900 14 18340767040825701366 2748010 2 18265040522045209665 7364860 26 18054226810791678153 81228 2 18338251353087755752 8809292 202 18335422404190404051 9709674 26 18270968917049338662 > <PUBCHEM_SHAPE_MULTIPOLES> 327.03 6.77 2.83 0.77 5.91 1.11 -0.07 -2.02 -0.81 -1.95 -0.03 0.3 -0.14 0.53 > <PUBCHEM_SHAPE_SELFOVERLAP> 691.006 > <PUBCHEM_SHAPE_VOLUME> 184.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042884: theocardine
