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Showing structure for CHEM025189: threo-Syringoylglycerol
14237629 -OEChem-09042103323D 33 33 0 1 0 0 0 0 0999 V2000 1.9915 -0.3591 2.0402 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5281 -0.4308 -1.5874 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1291 0.0658 -0.7924 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7479 2.6220 -0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8101 -2.0177 -0.5577 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5915 0.6384 -0.6092 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7301 -0.7284 0.6840 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8043 -0.1018 -0.2244 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3031 -0.3613 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2233 -0.5461 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6008 -1.3680 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0654 0.9724 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3804 1.3102 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9157 -1.0304 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3057 0.3088 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7411 3.5821 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5510 -2.5562 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8266 -1.8209 0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7749 0.9922 -0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3291 -1.6306 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5065 -0.2492 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3033 -2.4129 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6911 1.7071 0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7657 -0.8635 2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 -1.3992 -1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0217 -0.2379 -0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0773 -0.1761 -0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3834 3.4710 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0751 3.5655 -0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2069 4.5708 0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2487 -3.3008 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1239 -1.7725 1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8790 -3.0471 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 24 1 0 0 0 0 2 8 1 0 0 0 0 2 25 1 0 0 0 0 3 10 1 0 0 0 0 3 26 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 15 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14237629 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 89 69 68 63 9 87 92 45 75 90 62 97 42 49 93 70 64 8 66 96 52 95 48 74 67 94 27 55 47 98 60 78 31 23 76 3 44 59 82 24 73 88 39 86 41 14 84 83 51 20 15 54 79 11 91 26 56 50 28 80 57 12 65 85 71 37 7 72 35 4 43 61 29 17 58 25 81 77 10 6 2 38 5 13 34 40 53 33 30 46 22 36 19 1 32 16 18 21 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.68 10 0.28 11 -0.15 12 -0.15 13 0.08 14 0.08 15 0.08 16 0.28 17 0.28 2 -0.68 22 0.15 23 0.15 24 0.4 25 0.4 26 0.4 27 0.45 3 -0.68 4 -0.36 5 -0.36 6 -0.53 7 0.42 8 0.28 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 6 9 11 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00D93FBD00000059 > <PUBCHEM_MMFF94_ENERGY> 63.4865 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.759 > <PUBCHEM_SHAPE_FINGERPRINT> 11680986 33 18196920292279487697 12173636 292 18051688845812813548 12236239 1 17821727204824004106 12553582 1 18265321992659128427 13140716 1 18411415150686949417 13538477 17 18187916244807789219 14790565 3 18268157457148695953 15669948 3 18337097982459188010 16945 1 18339349765499049561 17134986 127 17401771822002145724 19868273 325 18410008870887979551 200 152 17313104193486911403 20300324 65 18335708256223774156 20510252 161 18199466554507706889 20645477 70 17618207847647753639 20871998 22 18196368354294860403 20871999 31 18335413591270882159 21029758 27 18265619955961943095 21041028 32 18267880552195523073 21061003 4 16702303472771237706 21339142 51 18409162229907671373 21524375 3 17756712931443683104 22094290 60 18413672413598807990 22802520 49 18130795494874523190 2297311 6 18340782506454399366 2334 1 18194389220574920185 23352939 185 18057338381701551208 23402539 116 18408037429591831214 23526113 38 17416968331476569734 23557571 272 18342184375110530414 23558518 356 17761202225146822851 23559900 14 18342450410239052434 23598291 2 17535744092910901178 23598294 1 18336254700286009643 2748010 2 18196631094713909577 3071541 250 18121222236310329613 3312278 4 18334290968149870539 474 4 17313396638574785844 53812653 8 18264767653966766825 6049 1 17846769724523371376 621550 5 17846226600028199130 7364860 26 17764870586573184217 77492 1 17749382625313551466 81228 2 18270672078900581705 9709674 26 18128540362519891326 9981440 41 17609788857238908032 > <PUBCHEM_SHAPE_MULTIPOLES> 314.64 6.89 2.83 1.04 6.68 2.48 0.19 -3.02 -1.39 -3.35 0.34 0.71 -0.19 0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 645.794 > <PUBCHEM_SHAPE_VOLUME> 182.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025189: threo-Syringoylglycerol
