PC-Compounds ::= { { id { id cid 1937941 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27 }, element { cl, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 11, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17 }, aid2 { 18, 8, 10, 12, 8, 12, 13, 10, 12, 20, 8, 9, 10, 11, 19, 14, 15, 21, 22, 23, 16, 24, 17, 25, 18, 26, 18, 27 }, order { single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 7, ltop 8, lbottom 10, right 9, rtop 11, rbottom 19, parity same, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27 }, conformers { { x { { 55931, 10, -4 }, { 824, 10, -4 }, { -2266, 10, -3 }, { -45859, 10, -4 }, { -225, 10, -2 }, { -33831, 10, -4 }, { -9891, 10, -4 }, { -9733, 10, -4 }, { 1788, 10, -4 }, { -22418, 10, -4 }, { 15126, 10, -4 }, { -3481, 10, -3 }, { -22857, 10, -4 }, { 21412, 10, -4 }, { 21214, 10, -4 }, { 34076, 10, -4 }, { 33879, 10, -4 }, { 40309, 10, -4 }, { 2088, 10, -4 }, { -4266, 10, -3 }, { -32987, 10, -4 }, { -16594, 10, -4 }, { -18653, 10, -4 }, { 16664, 10, -4 }, { 16313, 10, -4 }, { 38967, 10, -4 }, { 38615, 10, -4 } }, y { { 10589, 10, -4 }, { 13318, 10, -4 }, { -28023, 10, -4 }, { 11492, 10, -4 }, { 12897, 10, -4 }, { -7918, 10, -4 }, { -7864, 10, -4 }, { 7005, 10, -4 }, { -14453, 10, -4 }, { -15752, 10, -4 }, { -826, 10, -3 }, { 6003, 10, -4 }, { 27488, 10, -4 }, { -5638, 10, -4 }, { -5161, 10, -4 }, { 214, 10, -4 }, { 688, 10, -4 }, { 3374, 10, -4 }, { -25328, 10, -4 }, { -12955, 10, -4 }, { 314, 10, -2 }, { 31153, 10, -4 }, { 31133, 10, -4 }, { -8059, 10, -4 }, { -721, 10, -3 }, { 2252, 10, -4 }, { 3098, 10, -4 } }, z { { -8, 10, -4 }, { 128, 10, -4 }, { 47, 10, -4 }, { 132, 10, -4 }, { -187, 10, -4 }, { 47, 10, -4 }, { 12, 10, -4 }, { -22, 10, -4 }, { 41, 10, -4 }, { 31, 10, -4 }, { 28, 10, -4 }, { -11, 10, -4 }, { -316, 10, -4 }, { -12054, 10, -4 }, { 121, 10, -2 }, { -12065, 10, -4 }, { 1209, 10, -3 }, { 7, 10, -4 }, { 61, 10, -4 }, { 124, 10, -4 }, { -1502, 10, -4 }, { -8513, 10, -4 }, { 9113, 10, -4 }, { -21526, 10, -4 }, { 21583, 10, -4 }, { -21557, 10, -4 }, { 21573, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "001D921500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 496516, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30447, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10366900 7 17774995791183957897", "10411042 1 17834114525903287451", "10498660 4 18411136922251930996", "10608611 8 18272087184535136120", "10646746 165 18412262835644828236", "11132069 177 18410577287991857829", "11543360 7 15913030020250546213", "12173636 292 18338516314221025645", "12236239 1 17749106703840272122", "12390115 104 18128550266603959289", "12403814 3 17458059353112622629", "13140716 1 18265619960393898369", "13214271 11 18272086144963289590", "13538477 17 18187081758479537194", "13583140 156 17022623070094489329", "13764800 53 18411143510879274395", "13897977 58 18335139808142689992", "13965767 371 17392483195094663540", "14739800 52 18192698159456034480", "15219456 202 17989210334973582622", "15375358 24 18202562873566295886", "15669948 3 18409442605003963123", "15775835 57 18187082841201484624", "16945 1 18410573972683443047", "18186145 218 17916026750375510833", "19862831 5 13686290275427267708", "200 152 15213013881763195186", "20279233 1 17989771094251024766", "20510252 161 18271810051886770345", "20645477 56 18412267224499946605", "20645477 70 16702029621725435862", "23227448 37 18410854403582518877", "23402539 116 18339356465901362494", "23557571 272 18200317735431749830", "23559900 14 18343025463336591070", "26918003 58 14634869747140426292", "2748010 2 18124306362352748587", "3472631 163 18408324393025264316", "34934 24 18408317778949408943", "350125 39 17977107859767079759", "4340502 62 16443355230688428825", "474 4 17168997849386982836", "5104073 3 18336831904945664954", "633830 44 17841710712658163285", "7097593 13 17826209823441611162", "7364860 26 18196370308479229770", "77492 1 17676204693283019554", "7808743 9 18410293601550718624" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 34473, 10, -2 }, { 892, 10, -2 }, { 213, 10, -2 }, { 94, 10, -2 }, { 503, 10, -2 }, { 16, 10, -2 }, { 0, 10, 0 }, { 319, 10, -2 }, { -1, 10, -2 }, { -247, 10, -2 }, { -1, 10, -2 }, { 96, 10, -2 }, { -9, 10, -2 }, { 3, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 735877, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1915, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "24", "1 -0.18", "10 0.62", "11 0.03", "12 0.69", "13 0.3", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.18", "19 0.15", "2 -0.57", "20 0.37", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "4 -0.57", "5 -0.42", "6 -0.49", "7 0.03", "8 0.62", "9 -0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 14, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 11 14 15 16 17 18 rings", "6 5 6 7 8 10 12 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }