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Showing structure for FDB002188 ((R)-Pronuciferine)
628376 -OEChem-03252305503D 44 47 0 1 0 0 0 0 0999 V2000 1.4296 -2.0489 0.1674 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 -3.7482 0.1091 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0575 1.1556 -0.4359 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6378 2.3248 0.3687 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.4033 1.7975 -0.2243 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9297 0.9838 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0689 2.1452 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3508 0.3064 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -0.1737 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4661 -0.5133 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 1.6579 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8232 0.1284 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9339 0.8167 1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5904 1.2319 -1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1724 -1.5398 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 -1.8886 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7253 3.7749 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9373 -2.3962 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2603 0.8707 1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9140 1.2884 -1.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8428 1.1084 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7332 -2.8491 1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6005 -4.4329 -1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3412 2.0558 -1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3027 3.1308 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2274 2.1906 1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7838 1.8456 -1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7348 2.0772 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4910 -0.3420 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2343 -0.0560 0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5529 0.6346 2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9507 1.3716 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0943 -2.5721 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7113 4.0720 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8977 4.2771 0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6471 4.1574 0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9384 0.7401 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3383 1.4673 -2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7804 -2.6742 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6183 -3.9088 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1143 -2.5862 2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4567 -5.4960 -0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2776 -4.0616 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4962 -4.3170 -1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 22 1 0 0 0 0 2 18 1 0 0 0 0 2 23 1 0 0 0 0 3 21 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 19 2 0 0 0 0 13 31 1 0 0 0 0 14 20 2 0 0 0 0 14 32 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 628376 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.36 10 -0.14 11 0.27 12 0.14 13 -0.29 14 -0.29 15 0.08 16 -0.15 17 0.27 18 0.08 19 -0.14 2 -0.36 20 -0.14 21 0.54 22 0.28 23 0.28 3 -0.57 31 0.15 32 0.15 33 0.15 37 0.15 38 0.15 4 -0.81 5 0.41 6 0.42 8 -0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 5 5 6 7 8 9 rings 6 4 5 8 10 11 12 rings 6 6 13 14 19 20 21 rings 6 8 9 10 15 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 0009969800000002 > <PUBCHEM_MMFF94_ENERGY> 85.0636 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.798 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18126824205948688976 10411042 1 17546446038905830830 10967382 1 18338793391108890393 1100329 8 17835242250927585643 11578080 2 12563329208399810628 11582403 64 16697748161832842128 11725454 13 16914498239058998600 12173636 292 18410852153109488885 12236239 1 17749387100775442868 12422481 6 17827337905513158240 12553582 1 17400367140163261618 12788726 201 17902250119014258876 13140716 1 18049726518589552825 138480 1 17402332568663379919 14178342 30 18193817448790224418 14790565 3 18267872679067178456 15042514 8 18193283111613964699 16752209 62 18264764526971878545 16945 1 18338795740345302921 18785283 64 17903370203630847817 19591789 44 18339645542316169539 20028762 73 17914624006501320999 20510252 161 18269559510092411857 20642791 178 17975423421144047560 20691752 17 17532381859035224853 20739085 24 18119268168035775649 20775438 99 16473705363535467015 20905425 154 18341897385158720711 21501502 16 18266734676116413065 22149856 69 18267872680259889889 23184049 29 17690554612414773243 2334 1 18410569548777288561 23366157 5 17898576362681556195 23402539 116 18341608269430006909 23419403 2 15965348884856559145 23557571 272 17981612877240508352 23558518 356 18117279160407256329 23559900 14 17838044910514975042 2748010 2 18337677416903234199 3084891 72 18412262869825101775 3091708 16 9195783632520406379 350125 39 18265618667445400025 352729 6 18336273456455364837 458136 41 18124892169964292697 6443956 14 16970266237334417681 7364860 26 18052818044433296103 77492 1 17677044758869007264 81228 2 17692531525995610187 90525 40 18260550056090324108 9709674 26 18271818977086904228 > <PUBCHEM_SHAPE_MULTIPOLES> 450.74 6.17 4.69 1.05 2.95 4.35 0.05 -4.65 0.43 -2.45 0.33 0.8 0.11 -0.8 > <PUBCHEM_SHAPE_SELFOVERLAP> 992.514 > <PUBCHEM_SHAPE_VOLUME> 245.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB002188 ((R)-Pronuciferine)
