PC-Compounds ::= { { id { id cid 69086458 }, 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 { br, 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, h, h, 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, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 23, 23, 23, 24, 25, 25, 26, 26, 26, 27, 28, 28, 29, 29, 30, 30 }, aid2 { 31, 27, 14, 16, 17, 23, 12, 13, 15, 19, 24, 22, 25, 50, 22, 24, 10, 11, 14, 32, 12, 33, 34, 13, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 17, 18, 21, 19, 46, 20, 21, 22, 47, 26, 48, 49, 51, 27, 28, 52, 53, 54, 29, 30, 55, 31, 56, 31, 57 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, 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 { { -85006, 10, -4 }, { -50463, 10, -4 }, { 30653, 10, -4 }, { 15809, 10, -4 }, { 71277, 10, -4 }, { -9316, 10, -4 }, { -32422, 10, -4 }, { -30741, 10, -4 }, { 51779, 10, -4 }, { 6095, 10, -3 }, { 49744, 10, -4 }, { 73967, 10, -4 }, { 63132, 10, -4 }, { 38413, 10, -4 }, { 83809, 10, -4 }, { 17009, 10, -4 }, { 9649, 10, -4 }, { 10543, 10, -4 }, { -3271, 10, -4 }, { -10595, 10, -4 }, { -4167, 10, -4 }, { -2437, 10, -3 }, { 14318, 10, -4 }, { -22721, 10, -4 }, { -4456, 10, -3 }, { 21713, 10, -4 }, { -53427, 10, -4 }, { -47748, 10, -4 }, { -65482, 10, -4 }, { -59805, 10, -4 }, { -68672, 10, -4 }, { 56653, 10, -4 }, { 55813, 10, -4 }, { 63285, 10, -4 }, { 44204, 10, -4 }, { 43757, 10, -4 }, { 79849, 10, -4 }, { 79851, 10, -4 }, { 61058, 10, -4 }, { 68483, 10, -4 }, { 40066, 10, -4 }, { 33248, 10, -4 }, { 89671, 10, -4 }, { 89967, 10, -4 }, { 81815, 10, -4 }, { 16391, 10, -4 }, { -982, 10, -3 }, { 1846, 10, -3 }, { 3767, 10, -4 }, { -3007, 10, -3 }, { -27531, 10, -4 }, { 17738, 10, -4 }, { 32325, 10, -4 }, { 20824, 10, -4 }, { -4095, 10, -3 }, { -72278, 10, -4 }, { -62126, 10, -4 } }, y { { 1772, 10, -3 }, { 15251, 10, -4 }, { -10358, 10, -4 }, { 12815, 10, -4 }, { 12166, 10, -4 }, { -34141, 10, -4 }, { -342, 10, -4 }, { -2312, 10, -3 }, { 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1419, 10, -3 }, { -12025, 10, -4 }, { -706, 10, -4 }, { 5343, 10, -4 }, { -303, 10, -4 }, { -523, 10, -4 }, { -1218, 10, -3 }, { -336, 10, -4 }, { -11909, 10, -4 }, { -463, 10, -4 }, { -1408, 10, -4 }, { -12287, 10, -4 }, { 8376, 10, -4 }, { 10518, 10, -4 }, { 4614, 10, -4 }, { 2916, 10, -4 }, { 511, 10, -3 }, { 8893, 10, -4 }, { 3315, 10, -4 }, { 5468, 10, -4 }, { -2118, 10, -4 }, { -338, 10, -4 }, { 1133, 10, -3 }, { 7067, 10, -4 }, { -13411, 10, -4 }, { 1399, 10, -4 }, { -19077, 10, -4 }, { -11672, 10, -4 }, { 8913, 10, -4 }, { -2173, 10, -3 }, { -11715, 10, -4 }, { 8636, 10, -4 }, { -8993, 10, -4 }, { -3075, 10, -4 }, { -20747, 10, -4 }, { -903, 10, -4 }, { 8935, 10, -4 }, { -1417, 10, -4 }, { -10714, 10, -4 }, { -21175, 10, -4 }, { -342, 10, -3 }, { -12877, 10, -4 }, { 3046, 10, -4 }, { 10724, 10, -4 }, { -4377, 10, -4 }, { 4295, 10, -4 }, { 13857, 10, -4 }, { -5038, 10, -4 }, { 2122, 10, -3 }, { 1267, 10, -3 }, { 4847, 10, -4 }, { -19438, 10, -4 }, { 7306, 10, -4 }, { -29285, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041E2CFA00000001" }, { 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 { 1013769, 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 { 55997, 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 { "10 15 16805605854365238631", "10483366 6 18412826872035480848", "10554248 39 18263066748102375918", "10675989 125 18265901263815464898", "10816530 90 18335696166049819304", "10835480 77 18200593717873490808", "10906281 52 18129957688441729626", "11115154 58 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"21133410 127 17687733253079477813", "21279426 13 18270684285334748008", "21756936 100 17023184967690999387", "21792965 106 18116419354556600864", "21814621 53 16081649955044160024", "23559900 14 18130506452729725488", "23576562 1 18337389460889498317", "392239 28 11963395141184215351", "406291 66 11455892451450810220", "4093350 32 15068614947179728368", "444735 79 9295293841724015020", "44880568 143 15626223485660109562", "465052 167 11815893470759485698", "474 4 18341319008674276203", "484989 97 18270958072721198331", "5104073 3 10665764695247872398", "5718773 13 10951756496159565949", "58260988 393 14562803305606792190", "6328613 192 18409732867557393576", "6898599 12 18267868457330871006", "9689198 14 17022626372960997004", "9953998 17 13912327884793184345" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60497, 10, -2 }, { 2312, 10, -2 }, { 338, 10, -2 }, { 152, 10, -2 }, { 283, 10, -2 }, { 86, 10, -2 }, { 26, 10, -2 }, { -1753, 10, -2 }, { 1517, 10, -2 }, { 29, 10, -2 }, { -39, 10, -2 }, { -109, 10, -2 }, { -78, 10, -2 }, { 52, 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 { 1283407, 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 { 3453, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 25, 31, 49, 20, 35, 55, 7, 53, 34, 51, 23, 32, 44, 22, 38, 42, 41, 16, 48, 11, 43, 18, 17, 29, 52, 39, 47, 36, 27, 24, 19, 50, 26, 6, 54, 28, 33, 45, 37, 15, 46, 30, 21, 56, 12, 8, 9, 13, 5, 14, 3, 4, 40, 10, 2 } } } } }, 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 { "33", "1 -0.11", "12 0.27", "13 0.27", "14 0.28", "15 0.27", "16 0.08", "17 0.08", "18 -0.15", "19 0.31", "2 -0.19", "21 -0.15", "22 0.41", "23 0.28", "24 0.47", "25 0.1", "27 0.19", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.11", "4 -0.36", "46 0.15", "47 0.15", "5 -0.81", "50 0.4", "51 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.62", "7 -0.6", "8 -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 { 82, 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 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 donor", "3 6 8 24 cation", "3 7 8 22 cation", "6 16 17 18 19 20 21 rings", "6 25 27 28 29 30 31 rings", "6 5 9 10 11 12 13 rings", "6 6 8 19 20 22 24 rings" } } }, count { heavy-atom 31, 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 3 } } }