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Showing structure for FDB017379 (Mintsulfide)
14564587 -OEChem-03252306293D 40 42 0 1 0 0 0 0 0999 V2000 1.2687 0.1289 1.8831 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3571 1.4138 -0.2178 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2606 -0.0308 -0.2613 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7064 0.1130 0.2825 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6770 1.3472 0.5932 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5926 -0.9824 0.6166 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7289 2.2751 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0409 1.5921 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 0.7683 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5580 1.9983 -1.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6988 -0.7901 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7858 -1.5552 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 -0.5871 -0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3045 -2.2590 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1170 -0.5615 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0531 -2.8705 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2905 -0.3962 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7259 -0.1223 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9326 2.3125 1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 -1.7658 1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7179 3.3208 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 2.2827 1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8443 1.9132 0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3376 1.8343 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7304 0.6621 0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2364 1.4952 -0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0150 2.9927 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1955 1.3784 -2.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3939 2.1028 -2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7007 -0.5562 -1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6562 -1.0328 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2257 -0.4210 -1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2232 -2.5449 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0616 -2.9064 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3593 -2.4850 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1722 -0.7162 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8195 -1.2566 -0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4721 0.4498 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4205 -3.5668 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9093 -3.2802 -0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 17 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14564587 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 6 7 4 2 8 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.46 12 -0.28 13 0.14 16 -0.3 39 0.15 40 0.15 5 0.23 6 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 3 11 14 15 hydrophobe 5 2 3 4 7 8 rings 8 1 2 3 5 6 9 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 00DE3CEB00000001 > <PUBCHEM_MMFF94_ENERGY> 54.3609 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.246 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18269558234660964132 10967382 1 18411982494128195991 11680611 10 17825370908632408977 12423570 1 12409350477773230496 13140716 1 18050565437181616363 13380535 220 18193281792863338788 14178342 30 18055618758516707811 14181834 199 17680139974010595860 14251745 187 18342459304578382330 144361 1 18335425616815294488 14817 1 16329036051220350992 15001771 113 18268150859677008672 16945 1 18341332206254312256 20559304 39 18268430312240970673 20645477 70 17973997655643510783 21501502 16 18268432339011886216 21524375 3 17031626124531885637 22112679 90 17969774194540331072 22721475 48 18341333292775633915 22802520 49 18264220114203100938 2334 1 17617377720045824179 23388829 49 18337953501432354813 23402539 116 18265324179023438884 23419403 2 15742376950469783921 23552423 10 18408891736708863685 23559900 14 18198895929674067544 2748010 2 18265322920286849701 3060560 45 18265042720615018774 34934 24 18341887532798778879 528886 8 18339642364240603250 6992083 37 17906468631370881184 7364860 26 18269836587259773577 81228 2 18191015721205969857 > <PUBCHEM_SHAPE_MULTIPOLES> 333.12 4.68 2.73 1.19 3.28 0.71 0.19 1.82 -0.35 -0.39 -0.38 -0.54 -0.36 -0.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 686.795 > <PUBCHEM_SHAPE_VOLUME> 190.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB017379 (Mintsulfide)
