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Showing structure for CHEM042335: neopinone
5209499 -OEChem-03262308123D 41 45 0 1 0 0 0 0 0999 V2000 1.1651 1.7678 0.4333 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2725 3.6821 0.5208 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9864 0.8314 0.3636 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3457 -2.0372 0.6990 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.6885 0.3281 0.1422 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7804 -0.1287 -0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9035 -1.6411 -0.6752 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1096 1.6967 -0.2143 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1651 0.0659 1.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5848 -0.3786 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 -2.3725 -1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5368 -1.4293 1.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 -1.6616 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6358 0.4832 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5815 0.7781 -1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 2.6548 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4526 2.2742 -1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0188 -2.1318 -0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7720 -1.7732 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9281 0.0314 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 -1.2972 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2908 0.2574 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6468 -2.0040 -1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 1.7623 -1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0447 0.6833 1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3981 0.3380 2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4890 -2.4576 -2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5517 -3.3935 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6137 -2.0141 1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0364 -1.5516 2.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 0.4452 -1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2928 2.7850 -2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3817 2.6390 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2124 -3.1334 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3723 -2.2621 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0129 -0.7051 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1019 -2.1965 1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 -1.7441 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5044 -0.0324 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4271 -0.5751 0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0129 1.0329 0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 16 2 0 0 0 0 3 20 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 15 2 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 8 16 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 13 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 18 1 0 0 0 0 14 20 2 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 21 2 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 21 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 M END > <PUBCHEM_COMPOUND_CID> 5209499 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 5 1 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.36 10 -0.14 11 0.14 12 0.27 13 -0.14 14 0.08 15 -0.29 16 0.45 17 0.2 18 -0.15 19 0.27 2 -0.57 20 0.08 21 -0.15 22 0.28 3 -0.36 31 0.15 34 0.15 38 0.15 4 -0.81 5 0.28 6 -0.28 7 0.41 8 0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 5 1 5 8 10 14 rings 6 10 13 14 18 20 21 rings 6 4 5 6 7 9 12 rings 6 5 6 7 10 11 13 rings 6 5 6 8 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 5 > <PUBCHEM_CONFORMER_ID> 004F7D9B00000002 > <PUBCHEM_MMFF94_ENERGY> 95.2498 > <PUBCHEM_FEATURE_SELFOVERLAP> 47.628 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17763732588044838062 10863032 1 18115298969281498094 10948715 1 18049718521107311381 10967382 1 18125434207573977324 12035758 1 18335710455384154217 12403814 3 18340487867118122114 12423570 1 15672902530584878351 12553582 1 18195809785113226494 12730499 353 17322953340209534125 12788726 201 18260540134773678795 13027679 85 18270115858849618229 13140716 1 17981606284317671858 13583140 156 17023471833010266152 14142880 1 18130797741237293481 14223421 5 18340774749827916966 14790565 3 17399250028039581917 14817 1 12731199921056513659 16945 1 18055053386043118557 17357779 13 18337380647574460695 20510252 161 18335421261618151619 20600515 1 17532389723468756799 21524375 3 17758116990685953693 22182313 1 18271252629619452182 22907989 373 18336565840475207460 2306618 200 18130786771959293602 2334 1 17908131432470668692 23419403 2 16339444973012813275 23493267 7 18187636986477185122 23557571 272 18334864922004436254 23558518 356 18194121802615031021 23559900 14 18195518191879673842 25 1 17546169597339965501 2748010 2 18270686359492741646 3380486 145 18338530723942071499 5104073 3 18339634552533784746 5845 1 8562952804746599361 81228 2 18042426680329963721 9709674 26 18269552737377086662 9981440 41 18267568140332281978 > <PUBCHEM_SHAPE_MULTIPOLES> 430.16 5.93 3.19 1.24 7.39 1.56 0.24 -0.31 0.46 -2.19 -0.15 -0.89 -0.32 1.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 975.813 > <PUBCHEM_SHAPE_VOLUME> 225.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042335: neopinone
