PC-Compounds ::= { { id { id cid 50904121 }, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, element { s, s, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 3, 4, 8, 16, 16, 20, 15, 25, 30, 26, 30, 13, 14, 15, 17, 43, 11, 12, 15, 34, 13, 35, 36, 14, 37, 38, 39, 40, 41, 42, 18, 19, 44, 45, 21, 46, 22, 23, 21, 24, 47, 25, 48, 27, 49, 28, 29, 26, 27, 50, 31, 51, 32, 52, 53, 54, 33, 55, 33, 56, 57 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -25027, 10, -4 }, { 3684, 10, -4 }, { -22544, 10, -4 }, { -31687, 10, -4 }, { -29391, 10, -4 }, { 27194, 10, -4 }, { 3453, 10, -3 }, { -33102, 10, -4 }, { -28283, 10, -4 }, { -42406, 10, -4 }, { -36194, 10, -4 }, { -47687, 10, -4 }, { -26451, 10, -4 }, { -37546, 10, -4 }, { -32664, 10, -4 }, { -9598, 10, -4 }, { -19032, 10, -4 }, { -5885, 10, -4 }, { -4754, 10, -4 }, { 14453, 10, -4 }, { 8048, 10, -4 }, { 4154, 10, -4 }, { -473, 10, -4 }, { 28396, 10, -4 }, { 17171, 10, -4 }, { 21361, 10, -4 }, { 12766, 10, -4 }, { 3815, 10, -3 }, { 32113, 10, -4 }, { 38161, 10, -4 }, { 51623, 10, -4 }, { 45584, 10, -4 }, { 55339, 10, -4 }, { -50849, 10, -4 }, { -4436, 10, -3 }, { -31161, 10, -4 }, { -50898, 10, -4 }, { -56647, 10, -4 }, { -23376, 10, -4 }, { -17562, 10, -4 }, { -29021, 10, -4 }, { -4243, 10, -3 }, { -32017, 10, -4 }, { -20796, 10, -4 }, { -21329, 10, -4 }, { -12736, 10, -4 }, { 13039, 10, -4 }, { 103, 10, -3 }, { -7425, 10, -4 }, { 16109, 10, -4 }, { 35444, 10, -4 }, { 24705, 10, -4 }, { 41879, 10, -4 }, { 46208, 10, -4 }, { 59219, 10, -4 }, { 4848, 10, -3 }, { 65829, 10, -4 } }, y { { 32772, 10, -4 }, { 28428, 10, -4 }, { 37326, 10, -4 }, { 4126, 10, -3 }, { -16331, 10, -4 }, { -28743, 10, -4 }, { -25156, 10, -4 }, { 17663, 10, -4 }, { -29296, 10, -4 }, { -9939, 10, -4 }, { -4232, 10, -4 }, { 1093, 10, -4 }, { 7222, 10, -4 }, { 12289, 10, -4 }, { -18654, 10, -4 }, { 27731, 10, -4 }, { -39282, 10, -4 }, { 23269, 10, -4 }, { -35478, 10, -4 }, { 22749, 10, -4 }, { 20382, 10, -4 }, { -34055, 10, -4 }, { -33387, 10, -4 }, { 21063, 10, -4 }, { -30558, 10, -4 }, { -2851, 10, -3 }, { -29849, 10, -4 }, { 28189, 10, -4 }, { 12308, 10, -4 }, { -25318, 10, -4 }, { 2656, 10, -3 }, { 10679, 10, -4 }, { 17805, 10, -4 }, { -16394, 10, -4 }, { -344, 10, -4 }, { -11834, 10, -4 }, { -2959, 10, -4 }, { 5417, 10, -4 }, { 11458, 10, -4 }, { 3344, 10, -4 }, { 8595, 10, -4 }, { 20157, 10, -4 }, { -30621, 10, -4 }, { -40798, 10, -4 }, { -48716, 10, -4 }, { 22241, 10, -4 }, { 16763, 10, -4 }, { -3562, 10, -3 }, { -34539, 10, -4 }, { -28229, 10, -4 }, { 35079, 10, -4 }, { 6551, 10, -4 }, { -15389, 10, -4 }, { -32618, 10, -4 }, { 3211, 10, -3 }, { 383, 10, -3 }, { 16528, 10, -4 } }, z { { 3795, 10, -4 }, { 7645, 10, -4 }, { 173, 10, -2 }, { -5843, 10, -4 }, { -16368, 10, -4 }, { -15991, 10, -4 }, { 6682, 10, -4 }, { 44, 10, -2 }, { 2937, 10, -4 }, { 2616, 10, -4 }, { 15379, 10, -4 }, { -6572, 10, -4 }, { 12706, 10, -4 }, { -8776, 10, -4 }, { -4759, 10, -4 }, { -314, 10, -3 }, { -1914, 10, -4 }, { -15633, 10, -4 }, { 749, 10, -4 }, { -4396, 10, -4 }, { -16359, 10, -4 }, { -9917, 10, -4 }, { 13977, 10, -4 }, { -1054, 10, -4 }, { -6965, 10, -4 }, { 5981, 10, -4 }, { 16691, 10, -4 }, { -8028, 10, -4 }, { 9148, 10, -4 }, { -7273, 10, -4 }, { -4799, 10, -4 }, { 12377, 10, -4 }, { 5403, 10, -4 }, { 5397, 10, -4 }, { 21617, 10, -4 }, { 21436, 10, -4 }, { -16244, 10, -4 }, { -1916, 10, -4 }, { 22323, 10, -4 }, { 7618, 10, -4 }, { -14502, 10, -4 }, { -14614, 10, -4 }, { 12285, 10, -4 }, { -12624, 10, -4 }, { 3163, 10, -4 }, { -23944, 10, -4 }, { -25263, 10, -4 }, { -20185, 10, -4 }, { 22259, 10, -4 }, { 26875, 10, -4 }, { -15995, 10, -4 }, { 14649, 10, -4 }, { -10053, 10, -4 }, { -8721, 10, -4 }, { -10226, 10, -4 }, { 20294, 10, -4 }, { 7911, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0308BC3900000001" }, { 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 { 688625, 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 { 55998, 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 { "10864689 126 17762622790112117934", "11513181 2 18202562873867613678", "12156800 1 16050176353158094227", "12422481 6 18267843096023488826", "12788726 201 18049446134840762996", "12978246 48 18337106894563722194", "13122387 1 16752403484389366159", "1361 2 17402044501239210001", "14251757 5 17976265952020469588", "144659 178 18192158307135026572", "14647877 51 18340771451525207342", "14725015 67 17617094050504998755", "15001296 14 18337391543922165145", "15297060 5 18129106786959073282", "17627616 140 18334572460485883010", "19930381 70 16753247909514755129", "20764821 26 18264761060980782414", "21133410 38 18201446848591107307", "21796203 349 17330028727133943402", "22113638 7 17763742491589926222", "238918 7 18272089465595449510", "25265897 201 17485388689483924935", "3027735 51 18411131463744273081", "338550 245 18335421279494411588", "373842 8 18335979882545738706", "463206 1 18121500421547774643", "5309563 4 17041757591758526460", "6287921 2 18269839731054463218", "9543594 6 18410577241179844670" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64751, 10, -2 }, { 956, 10, -2 }, { 705, 10, -2 }, { 153, 10, -2 }, { 533, 10, -2 }, { 257, 10, -2 }, { -6, 10, -2 }, { -393, 10, -2 }, { -34, 10, -2 }, { -36, 10, -2 }, { 1, 10, -1 }, { -1, 10, -1 }, { 6, 10, -2 }, { -27, 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 { 1387972, 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 { 36, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 81, 39, 62, 13, 60, 70, 84, 55, 72, 41, 68, 40, 71, 79, 48, 64, 11, 54, 2, 29, 17, 22, 3, 26, 76, 51, 77, 83, 59, 42, 7, 57, 5, 24, 15, 65, 36, 78, 85, 28, 74, 23, 27, 52, 61, 20, 66, 4, 34, 32, 69, 9, 38, 21, 80, 30, 46, 63, 67, 75, 10, 73, 16, 18, 19, 12, 8, 50, 44, 43, 58, 25, 31, 47, 35, 14, 6, 33, 37, 82, 53, 45, 56, 49 } } } } }, 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 { "42", "1 1.5", "10 0.06", "13 0.36", "14 0.36", "15 0.57", "16 -0.02", "17 0.44", "18 -0.15", "19 -0.14", "2 -0.08", "20 -0.01", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.05", "25 0.08", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 0.56", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.65", "43 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.36", "7 -0.36", "8 -0.85", "9 -0.73" } }, { 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 { 88, 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 { "11", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "5 2 16 18 20 21 rings", "5 6 7 25 26 30 rings", "6 19 22 23 25 26 27 rings", "6 24 28 29 31 32 33 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 33, 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 2 } } }