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Showing structure for CHEM020656: Norfentanyl
259381 -OEChem-10191918103D 37 38 0 0 0 0 0 0 0999 V2000 0.6081 3.0455 0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1518 0.7198 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8889 -0.5367 -0.0133 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2878 0.7957 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8773 0.1378 1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8644 0.1499 -1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4039 0.1194 1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3915 0.1300 -1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7797 -0.5996 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9921 1.8731 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 1.5798 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0479 -1.1750 1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0547 -1.1643 -1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3380 2.8417 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6477 -2.4343 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 -2.4238 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9507 -3.0589 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5782 1.8542 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5447 0.6683 2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5492 -0.9022 1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5359 -0.8892 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5234 0.6889 -2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7947 -0.4154 2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7999 1.1406 1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7875 1.1514 -1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7730 -0.3974 -2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5683 -1.5054 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7246 1.0334 -0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7698 0.9725 0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8256 -0.6872 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8378 -0.6684 -2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4016 2.5853 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1512 3.4239 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1184 3.4812 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8816 -2.9273 2.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8931 -2.9085 -2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4189 -4.0389 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 13 16 2 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 259381 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 34 29 36 10 19 38 21 37 16 31 14 18 39 32 13 20 28 25 30 22 15 33 24 26 11 41 35 27 40 12 23 8 9 17 6 7 3 4 2 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.57 10 0.57 11 0.06 12 -0.15 13 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.48 27 0.36 3 -0.9 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 4 0.3 7 0.27 8 0.27 9 0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 14 hydrophobe 1 3 cation 1 3 donor 6 3 4 5 6 7 8 rings 6 9 12 13 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 0003F53500000001 > <PUBCHEM_MMFF94_ENERGY> 57.4927 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18337385071084846084 10922049 32 18193279813168427356 11578080 2 17242449409093401732 12326174 3 18409728456420011848 12553582 1 18050858719092527755 12592029 89 18263914595925464777 12707595 3 18191308174092903439 13083527 12 18265027198682150218 13681431 1 18267576927523931396 14787075 74 18114192887066201706 14817 1 15237029148744466794 15309172 13 18192993944150464256 15502708 68 18336827605757162968 15906896 17 17545322333832108954 16945 1 18410573972540933804 1813 80 17843133497620695630 20361792 2 18196651787734661383 204376 136 18192150623095395160 20645476 183 17680716127120850436 20645477 70 18410282611077184759 20711985 344 17402042301772426939 21524375 3 18121779705679908756 21731516 1 18122632647635807155 23419403 2 17619402874578068766 23557571 272 17478601318554347210 23598288 3 17255708303584845062 23598291 2 18059304149788909145 2748010 2 17836910219078790942 3060560 45 18265321996563342052 3250762 1 18044359548525678076 576247 118 18052272695171743607 5845 1 12117730212651760688 6138700 20 18411144611287525660 633830 44 18129118868396653916 7364860 26 18412266124977788811 81228 2 17476065831159247496 81539 233 18334853969505600092 8272917 22 18411703197106021389 > <PUBCHEM_SHAPE_MULTIPOLES> 334.02 5.15 3.45 1.34 4.69 0.57 0 0.66 0.02 -4.85 -0.01 0.49 -0.59 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 690.418 > <PUBCHEM_SHAPE_VOLUME> 188.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020656: Norfentanyl
