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Showing structure for CHEM019275: Fenipentol
3338 -OEChem-09292103013D 28 28 0 1 0 0 0 0 0999 V2000 0.4881 1.5708 1.1846 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4123 -0.2832 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3335 0.8103 -0.0153 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8357 0.2780 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8677 -0.8423 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0804 0.2786 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2854 -0.2935 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0783 1.0443 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3513 -0.9646 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 0.5534 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6566 -1.4554 0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6726 -0.6964 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3662 -0.9063 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2465 -0.9355 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4913 1.4900 -0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9284 0.9620 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0404 0.8608 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6852 -1.4095 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7691 -1.5422 0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5113 0.2509 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0066 -1.1109 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4277 0.3877 -1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8635 2.0195 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5990 -1.5804 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3397 0.9773 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1748 1.1446 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8834 -2.4266 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6891 -1.0780 -0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 6 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 11 2 0 0 0 0 9 24 1 0 0 0 0 10 12 2 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3338 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 20 22 23 13 14 8 12 11 16 9 21 3 17 7 15 2 18 5 4 19 6 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 10 -0.15 11 -0.15 12 -0.15 23 0.15 24 0.15 25 0.4 26 0.15 27 0.15 28 0.15 3 0.42 6 -0.14 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 1 donor 1 7 hydrophobe 6 6 8 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 00000D0A00000001 > <PUBCHEM_MMFF94_ENERGY> 23.1601 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 250 18342171155296197256 11543360 7 17603595157429701484 12032990 46 18342741827426658838 12186901 62 17603860088208244783 12251169 10 12031785872569932698 124424 183 18343580746187644405 12932764 1 16588010334048552213 14252887 29 17275112717331895974 14911166 2 18334285462323284309 14943859 89 12757153484950048968 14993402 34 16805316713035539143 15219456 202 18268422602221189289 17870717 6 18336840697123592606 18186145 218 14635153460116669940 1986462 14 18187083948907460198 200 152 17846776299680568094 20201158 50 18413109441827762854 20279233 1 18343869905066803486 20281407 28 18410576210092320618 20645476 183 16515680065812390987 20645477 56 18041559135701998077 20671657 53 18413114952787820180 20711985 327 16272208608861681800 20871999 31 17822002112721723645 21061003 4 17917994992174374625 21119208 17 17385724694755109670 22485316 2 18412542111434908990 23402539 116 18187920660076315853 23403322 49 18412546479269124934 23559900 14 18409442571350580416 3312278 4 18410013200104322202 573450 72 17749938986834516168 > <PUBCHEM_SHAPE_MULTIPOLES> 241.09 8.51 1.33 0.81 9.82 0.04 -0.1 2.02 1.63 -0.74 -0.18 -0.1 -0.16 0.5 > <PUBCHEM_SHAPE_SELFOVERLAP> 480.483 > <PUBCHEM_SHAPE_VOLUME> 143.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019275: Fenipentol
