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Showing structure for CHEM003015: Vindoline
260535 -OEChem-10201908303D 65 69 0 1 0 0 0 0 0999 V2000 2.9465 0.5512 -0.4320 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 2.5750 -0.7172 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5275 2.6914 1.8371 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4141 1.7696 0.9900 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5916 -0.4528 0.2821 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3379 2.8268 -0.5033 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9430 -2.1575 -0.8291 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.2828 0.9198 -1.5411 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.1116 -1.0465 -0.8034 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9436 -1.6602 0.1334 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6120 -0.7182 1.1723 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0740 0.4711 -1.1875 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7092 1.3581 -0.0844 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0169 -1.9387 -2.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9262 0.6813 0.5711 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5517 -1.0308 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1876 -2.8471 -1.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6972 -0.6190 2.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 0.1094 -0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9235 -1.3339 1.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9462 -3.0058 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5099 -2.3779 1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2039 1.9475 0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2579 -1.9754 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5953 2.1494 -2.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4778 -1.9808 3.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5402 0.3067 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6205 -1.7657 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2579 -0.6348 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3361 1.7164 -1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7771 1.4415 -2.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2197 3.3135 2.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1833 0.7164 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5212 -2.5506 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7036 0.5510 -2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 -1.3376 -2.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9108 -2.5524 -2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 1.3043 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8464 -3.8367 -1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7695 -2.9695 -2.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 -0.2158 2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1399 0.0497 3.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3997 -0.9001 2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7670 -3.1764 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5346 -3.9862 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4285 -2.7882 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7848 -2.8754 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3883 3.0428 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 2.4777 -2.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8387 2.9456 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4506 2.0151 -2.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1912 -2.6253 2.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3948 -2.5324 3.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0241 -1.8414 3.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9841 1.1993 -1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1918 -2.4961 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9548 1.0054 -2.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6387 0.7692 -2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0713 2.3807 -2.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9543 4.0080 2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 3.8748 3.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7115 2.5536 3.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7613 1.6300 0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2456 0.7001 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1281 0.7100 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 30 1 0 0 0 0 2 13 1 0 0 0 0 2 48 1 0 0 0 0 3 23 1 0 0 0 0 3 32 1 0 0 0 0 4 23 2 0 0 0 0 5 29 1 0 0 0 0 5 33 1 0 0 0 0 6 30 2 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 19 2 0 0 0 0 16 24 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 26 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 27 1 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 24 28 2 0 0 0 0 24 47 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 30 31 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 260535 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 5 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 -0.43 10 0.27 11 0.14 12 0.37 13 0.34 15 0.28 16 -0.14 17 0.27 19 0.1 2 -0.68 20 -0.29 21 0.41 22 -0.29 23 0.66 24 -0.15 25 0.37 27 -0.15 28 -0.15 29 0.08 3 -0.43 30 0.66 31 0.06 32 0.28 33 0.28 4 -0.57 43 0.15 46 0.15 47 0.15 48 0.4 5 -0.36 55 0.15 56 0.15 6 -0.57 7 -0.81 8 -0.84 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 5 7 9 10 14 17 rings 5 8 9 12 16 19 rings 6 16 19 24 27 28 29 rings 6 7 10 11 20 21 22 rings 6 9 10 11 12 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 0003F9B700000001 > <PUBCHEM_MMFF94_ENERGY> 153.5756 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.549 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 17967812798850609235 10948715 1 18045788054821679612 11578080 2 16443885198828699638 12035759 4 18270418138958893772 12156800 1 17340161882061445316 12422481 6 18044066116813423280 12633257 1 18410284797015325083 12788726 201 18059024899136220897 13009979 54 18055916494218216162 13140716 1 17983281922536598049 133893 2 17825135669421796892 14223421 5 18186792595521767103 14790565 3 17682690858146228949 14955137 171 18341039775364629938 15238133 3 18201718406293444993 1601671 61 18340491157268584885 16945 1 18044363049150286270 20600515 1 17542475277178642168 20691752 17 16660636393231797947 20905425 154 18333448767838607974 21033648 29 15339123412284154251 21421861 104 18268166300501136929 23419403 2 18122873535039611177 23559900 14 18337954485080508367 2818148 4 17769122075825368638 3380486 77 16962356398012986577 3411729 13 18261395584953626021 350125 39 18259983756299581220 35225 105 15748709454588172139 4340502 62 17676208021602839515 513532 50 17203606012520175773 6086070 43 17916857032764119493 70251023 43 17823983333574489827 81228 2 17621881989477148463 > <PUBCHEM_SHAPE_MULTIPOLES> 633.95 7.25 3.68 2.53 9.87 0.94 -0.99 -0.73 1.1 -2.57 -0.51 -1.24 0.57 -0.64 > <PUBCHEM_SHAPE_SELFOVERLAP> 1399.94 > <PUBCHEM_SHAPE_VOLUME> 340.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM003015: Vindoline
