PC-Compounds ::= { { id { id cid 70699875 }, 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, 28, 29, 30, 31 }, element { f, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 17, 17, 17 }, aid2 { 13, 18, 31, 18, 5, 7, 8, 9, 13, 10, 11, 14, 10, 19, 11, 20, 12, 21, 22, 23, 15, 17, 16, 18, 24, 25, 16, 26, 27, 28, 29, 30 }, order { single, single, single, double, single, double, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, 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, 28, 29, 30, 31 }, conformers { { x { { 1418, 10, -3 }, { -60465, 10, -4 }, { -4273, 10, -3 }, { 3329, 10, -4 }, { 17576, 10, -4 }, { -24136, 10, -4 }, { -3852, 10, -4 }, { -3225, 10, -4 }, { 26378, 10, -4 }, { -17584, 10, -4 }, { -16956, 10, -4 }, { 40117, 10, -4 }, { 22515, 10, -4 }, { -38817, 10, -4 }, { 45055, 10, -4 }, { 36255, 10, -4 }, { 49535, 10, -4 }, { -47174, 10, -4 }, { 1069, 10, -4 }, { 2171, 10, -4 }, { 22626, 10, -4 }, { -23066, 10, -4 }, { -2195, 10, -3 }, { -418, 10, -2 }, { -41313, 10, -4 }, { 55739, 10, -4 }, { 40096, 10, -4 }, { 52147, 10, -4 }, { 45071, 10, -4 }, { 58743, 10, -4 }, { -65867, 10, -4 } }, y { { -23986, 10, -4 }, { 905, 10, -4 }, { -11661, 10, -4 }, { 1813, 10, -4 }, { -486, 10, -4 }, { 6253, 10, -4 }, { -3686, 10, -4 }, { 9535, 10, -4 }, { 10334, 10, -4 }, { -1468, 10, -4 }, { 11754, 10, -4 }, { 816, 10, -3 }, { -13481, 10, -4 }, { 8623, 10, -4 }, { -4835, 10, -4 }, { -15655, 10, -4 }, { 19722, 10, -4 }, { -1842, 10, -4 }, { -9686, 10, -4 }, { 13862, 10, -4 }, { 20503, 10, -4 }, { -5815, 10, -4 }, { 1776, 10, -3 }, { 8779, 10, -4 }, { 18435, 10, -4 }, { -6664, 10, -4 }, { -25773, 10, -4 }, { 22319, 10, -4 }, { 28486, 10, -4 }, { 1741, 10, -3 }, { -5873, 10, -4 } }, z { { 987, 10, -4 }, { 1835, 10, -4 }, { 8395, 10, -4 }, { -1352, 10, -4 }, { -289, 10, -4 }, { -3402, 10, -4 }, { -1197, 10, -3 }, { 8241, 10, -4 }, { -411, 10, -4 }, { -12996, 10, -4 }, { 7217, 10, -4 }, { 618, 10, -4 }, { 864, 10, -4 }, { -4497, 10, -4 }, { 1772, 10, -4 }, { 1895, 10, -4 }, { 484, 10, -4 }, { 2609, 10, -4 }, { -19589, 10, -4 }, { 16634, 10, -4 }, { -1385, 10, -4 }, { -21313, 10, -4 }, { 14774, 10, -4 }, { -1505, 10, -3 }, { -278, 10, -4 }, { 2563, 10, -4 }, { 2787, 10, -4 }, { -9823, 10, -4 }, { 5304, 10, -4 }, { 5947, 10, -4 }, { 6428, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436CB6300000001" }, { 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 { 46438, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 2543, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11287383 113 18186238445924816441", "11401426 45 14851602194074517221", "12107183 9 17547857352379227729", "12236239 1 18060419105924000012", "12507560 40 18334573512721066269", "13009979 54 17486776269206134498", "13760787 19 18273210932420744671", "13760787 5 18131341999587994469", "14341114 176 18408610253474579665", "14341114 328 18201721756014319251", "146900 427 18202286934902871496", "14787075 74 18341328985118595491", "15342168 16 18115873069682365324", "15375462 189 18059565875936293555", "17349148 13 13190337954837435377", "17834072 33 18411980264865829855", "17844677 252 18335707104656178253", "19026448 4 18041274379338371301", "200 152 18412824664332158617", "20279233 1 16877667837859873312", "20645477 70 18340204085817872054", "21079973 296 17822015332488817723", "21267235 1 18272094855668584166", "22079108 93 18339357582297388720", "22854114 59 18260829302089680548", "23402539 116 14707200020352024319", "23557571 272 17023182674035837327", "23559900 14 18260829289009541488", "239999 70 18341055129677852510", "26918003 58 18408039598323286859", "312423 11 18058463010408544760", "3268164 11 15719384019587308663", "3286 77 17968654896473021158", "33824 294 18261391127020367194", "3545911 37 18410293631741661420", "42630746 31 18411698786195538510", "4340502 62 18259987088999212427", "449060 50 18407758153100234452", "465052 167 18131354128886887559", "474 4 18337109072830026920", "5104073 3 18338514136271823256", "537710 114 18060418019118134136", "621550 34 18040709256152428428", "77779 3 18408885105379552893" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35142, 10, -2 }, { 1107, 10, -2 }, { 168, 10, -2 }, { 91, 10, -2 }, { 664, 10, -2 }, { 36, 10, -2 }, { -14, 10, -2 }, { -115, 10, -2 }, { 131, 10, -2 }, { -184, 10, -2 }, { 19, 10, -2 }, { 49, 10, -2 }, { 1, 10, -2 }, { 1, 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 { 759701, 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 { 1937, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 7, 9, 8, 12, 13, 10, 6, 14, 11, 2, 5, 4, 3 } } } } }, 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 -0.19", "10 -0.15", "11 -0.15", "12 -0.14", "13 0.19", "14 0.2", "15 -0.15", "16 -0.15", "17 0.14", "18 0.66", "19 0.15", "2 -0.65", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "26 0.15", "27 0.15", "3 -0.57", "31 0.5", "6 -0.14", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 3, 10, 0 } }, { 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 { "5", "1 2 acceptor", "1 3 acceptor", "3 2 3 18 anion", "6 4 6 7 8 10 11 rings", "6 5 9 12 13 15 16 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }