PC-Compounds ::= { { id { id cid 56696134 }, 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, 58, 59, 60, 61 }, element { cl, f, f, f, o, o, n, n, 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, 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, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 36, 36, 36, 37, 37, 37 }, aid2 { 19, 35, 35, 35, 24, 36, 27, 37, 11, 12, 15, 13, 14, 16, 15, 22, 18, 22, 13, 38, 39, 14, 40, 41, 42, 43, 44, 45, 17, 19, 20, 18, 21, 23, 25, 26, 46, 24, 47, 28, 27, 48, 27, 29, 49, 29, 50, 30, 31, 51, 32, 52, 33, 53, 34, 35, 34, 54, 55, 56, 57, 58, 59, 60, 61 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, 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, 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, 58, 59, 60, 61 }, conformers { { x { { -30727, 10, -4 }, { -35789, 10, -4 }, { -32194, 10, -4 }, { -38572, 10, -4 }, { 53423, 10, -4 }, { 6629, 10, -3 }, { 4621, 10, -4 }, { -22498, 10, -4 }, { 4423, 10, -4 }, { 24871, 10, -4 }, { 427, 10, -4 }, { -2961, 10, -4 }, { -1434, 10, -3 }, { -17781, 10, -4 }, { 11615, 10, -4 }, { -36193, 10, -4 }, { 25371, 10, -4 }, { 31751, 10, -4 }, { -4117, 10, -3 }, { -44913, 10, -4 }, { 32665, 10, -4 }, { 11583, 10, -4 }, { 45516, 10, -4 }, { 46412, 10, -4 }, { -54866, 10, -4 }, { -5861, 10, -3 }, { 52841, 10, -4 }, { 4282, 10, -4 }, { -63586, 10, -4 }, { -9045, 10, -4 }, { 10542, 10, -4 }, { -16116, 10, -4 }, { 3473, 10, -4 }, { -9856, 10, -4 }, { -30364, 10, -4 }, { 54839, 10, -4 }, { 74634, 10, -4 }, { 6509, 10, -4 }, { 1764, 10, -4 }, { -1656, 10, -4 }, { 793, 10, -4 }, { -15539, 10, -4 }, { -17707, 10, -4 }, { -2348, 10, -3 }, { -19351, 10, -4 }, { -41221, 10, -4 }, { 27858, 10, -4 }, { 50718, 10, -4 }, { -58907, 10, -4 }, { -65399, 10, -4 }, { -7425, 10, -3 }, { -14098, 10, -4 }, { 20884, 10, -4 }, { 8339, 10, -4 }, { -15182, 10, -4 }, { 60702, 10, -4 }, { 60124, 10, -4 }, { 45033, 10, -4 }, { 85048, 10, -4 }, { 73247, 10, -4 }, { 72495, 10, -4 } }, y { { 53246, 10, -4 }, { -54999, 10, -4 }, { -38754, 10, -4 }, { -34362, 10, -4 }, { 29115, 10, -4 }, { 4722, 10, -4 }, { 17212, 10, -4 }, { 24111, 10, -4 }, { -6051, 10, -4 }, { -18212, 10, -4 }, { 25243, 10, -4 }, { 20166, 10, -4 }, { 22383, 10, -4 }, { 17192, 10, -4 }, { 532, 10, -3 }, { 26523, 10, -4 }, { 5731, 10, -4 }, { -6666, 10, -4 }, { 3949, 10, -3 }, { 1564, 10, -3 }, { 1774, 10, -3 }, { -17277, 10, -4 }, { -6658, 10, -4 }, { 17454, 10, -4 }, { 41575, 10, -4 }, { 17725, 10, -4 }, { 524, 10, -3 }, { -29679, 10, -4 }, { 30692, 10, -4 }, { -30069, 10, -4 }, { -41307, 10, -4 }, { -42088, 10, -4 }, { -53326, 10, -4 }, { -53717, 10, -4 }, { -42516, 10, -4 }, { 35379, 10, -4 }, { 3783, 10, -4 }, { 23111, 10, -4 }, { 35875, 10, -4 }, { 3076, 10, -3 }, { 14361, 10, -4 }, { 12115, 10, -4 }, { 29147, 10, -4 }, { 20518, 10, -4 }, { 6394, 10, -4 }, { 5456, 10, -4 }, { 27394, 10, -4 }, { -16131, 10, -4 }, { 51615, 10, -4 }, { 9252, 10, -4 }, { 32313, 10, -4 }, { -21141, 10, -4 }, { -41317, 10, -4 }, { -62377, 10, -4 }, { -63178, 10, -4 }, { 44514, 10, -4 }, { 28793, 10, -4 }, { 38058, 10, -4 }, { 3522, 10, -4 }, { 12493, 10, -4 }, { -541, 10, -3 } }, z { { -19, 10, -3 }, { 4623, 10, -4 }, { 18622, 10, -4 }, { -1636, 10, -4 }, { 1765, 10, -4 }, { 5144, 10, -4 }, { -5067, 10, -4 }, { -2761, 10, -4 }, { -3798, 10, -4 }, { 32, 10, -4 }, { 6451, 10, -4 }, { -17229, 10, -4 }, { 9394, 10, -4 }, { -14864, 10, -4 }, { -3329, 10, -4 }, { -1118, 10, -4 }, { -1235, 10, -4 }, { 443, 10, -4 }, { 171, 10, -4 }, { -782, 10, -4 }, { -786, 10, -4 }, { -2065, 10, -4 }, { 2561, 10, -4 }, { 1346, 10, -4 }, { 1797, 10, -4 }, { 841, 10, -4 }, { 3021, 10, -4 }, { -2477, 10, -4 }, { 2133, 10, -4 }, { 1622, 10, -4 }, { -6969, 10, -4 }, { 1226, 10, -4 }, { -7362, 10, -4 }, { -3267, 10, -4 }, { 5621, 10, -4 }, { 14507, 10, -4 }, { -6384, 10, -4 }, { 1532, 10, -3 }, { 4097, 10, -4 }, { -19767, 10, -4 }, { -25738, 10, -4 }, { 13077, 10, -4 }, { 17343, 10, -4 }, { -23624, 10, -4 }, { -13765, 10, -4 }, { -1699, 10, -4 }, { -2152, 10, -4 }, { 3905, 10, -4 }, { 2817, 10, -4 }, { 1118, 10, -4 }, { 3403, 10, -4 }, { 5251, 10, -4 }, { -10325, 10, -4 }, { -10881, 10, -4 }, { -3656, 10, -4 }, { 13198, 10, -4 }, { 21471, 10, -4 }, { 18568, 10, -4 }, { -3063, 10, -4 }, { -12867, 10, -4 }, { -11928, 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 "03611D4600000001" }, { 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 { 1580099, 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 { 5093, 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 { "10050765 1 18338797948940175048", "11136131 41 18189331260897871371", "11719270 70 18195238928188453184", "12788726 201 18045772653433154898", "13383665 225 17973174104592463932", "13540713 4 18058168501045309056", "13590594 115 17904766922352406235", "1361 2 18193558861715508113", "13692114 37 18340192029691444603", "13835254 42 17907013229630348182", "138480 1 17258215168542216631", "14340393 34 18338807693619629145", "14790565 3 18411978040220827460", "15200665 1 18342170081174565290", "15320467 1 18338800121834534431", "15400415 2 18338797797799070921", "15483637 11 18410855503094009851", "15776043 110 16539351112693122073", "15927050 60 18269552754541502071", "16993438 75 18335988661643164131", "19315958 150 18049165467724897861", "19319366 153 18128242411595036741", "19427546 62 18338517417648084949", "21133410 38 18272375214618780307", "21133410 62 18115286931881086135", "21792964 463 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} } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1554784, 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 { 3876, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 29, 59, 51, 4, 56, 49, 55, 16, 35, 40, 13, 32, 61, 44, 36, 31, 24, 53, 28, 30, 65, 8, 50, 22, 26, 62, 37, 18, 23, 14, 54, 38, 57, 12, 20, 27, 60, 11, 34, 3, 52, 45, 46, 21, 2, 63, 58, 48, 43, 25, 64, 17, 19, 47, 15, 42, 41, 39, 7, 33, 10, 9, 5, 6 } } } } }, 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 { "45", "1 -0.18", "10 -0.62", "11 0.37", "12 0.37", "13 0.37", "14 0.37", "15 0.41", "16 0.1", "18 0.31", "19 0.18", "2 -0.34", "20 -0.15", "21 -0.15", "22 0.62", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 0.08", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.14", "33 -0.15", "34 -0.15", "35 1.16", "36 0.28", "37 0.28", "4 -0.34", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.36", "7 -0.84", "8 -0.84", "9 -0.62" } }, { 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 { 72, 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 { "10", "1 5 acceptor", "1 6 acceptor", "1 8 cation", "3 7 9 15 cation", "3 9 10 22 cation", "6 16 19 20 25 26 29 rings", "6 17 18 21 23 24 27 rings", "6 28 30 31 32 33 34 rings", "6 7 8 11 12 13 14 rings", "6 9 10 15 17 18 22 rings" } } }, count { heavy-atom 37, 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 } } }