PC-Compounds ::= { { id { id cid 44039069 }, 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 }, element { s, s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 21, 22, 24, 24, 25, 25, 27, 28, 29, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 14, 18, 23, 30, 21, 32, 22, 33, 20, 26, 31, 13, 26, 41, 20, 23, 47, 15, 23, 19, 31, 49, 16, 17, 20, 24, 25, 15, 35, 36, 30, 22, 37, 21, 38, 26, 39, 40, 27, 28, 29, 29, 27, 42, 28, 43, 44, 45, 46, 48, 34, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { -63559, 10, -4 }, { -29175, 10, -4 }, { 37997, 10, -4 }, { 4466, 10, -3 }, { -4596, 10, -4 }, { -41033, 10, -4 }, { 36599, 10, -4 }, { -28159, 10, -4 }, { -8457, 10, -4 }, { -31224, 10, -4 }, { 2344, 10, -3 }, { 13967, 10, -4 }, { -15116, 10, -4 }, { -55408, 10, -4 }, { -44016, 10, -4 }, { 22535, 10, -4 }, { 19165, 10, -4 }, { -51828, 10, -4 }, { 10588, 10, -4 }, { -388, 10, -4 }, { 32931, 10, -4 }, { 36302, 10, -4 }, { -22598, 10, -4 }, { -4476, 10, -4 }, { -12905, 10, -4 }, { -39798, 10, -4 }, { 8376, 10, -4 }, { -53, 10, -4 }, { 415, 10, -2 }, { -44919, 10, -4 }, { 35259, 10, -4 }, { 28661, 10, -4 }, { 58622, 10, -4 }, { 47104, 10, -4 }, { -62977, 10, -4 }, { -52384, 10, -4 }, { 18636, 10, -4 }, { 12396, 10, -4 }, { -49084, 10, -4 }, { -56518, 10, -4 }, { -28895, 10, -4 }, { -6073, 10, -4 }, { -20608, 10, -4 }, { 16104, 10, -4 }, { 1544, 10, -4 }, { 52097, 10, -4 }, { -4139, 10, -4 }, { -53757, 10, -4 }, { 24226, 10, -4 }, { 34415, 10, -4 }, { 23444, 10, -4 }, { 21754, 10, -4 }, { 63768, 10, -4 }, { 62424, 10, -4 }, { 60956, 10, -4 }, { 56064, 10, -4 }, { 45293, 10, -4 }, { 48722, 10, -4 } }, y { { 2331, 10, -4 }, { -23571, 10, -4 }, { -13714, 10, -4 }, { -1899, 10, -3 }, { -9576, 10, -4 }, { 14683, 10, -4 }, { 28765, 10, -4 }, { 17538, 10, -4 }, { -17619, 10, -4 }, { -1467, 10, -3 }, { 25736, 10, -4 }, { -14531, 10, -4 }, { 19617, 10, -4 }, { -1344, 10, -3 }, { -16585, 10, -4 }, { -16329, 10, -4 }, { -1365, 10, -3 }, { 13473, 10, -4 }, { 23694, 10, -4 }, { -13582, 10, -4 }, { -14566, 10, -4 }, { -17242, 10, -4 }, { -18028, 10, -4 }, { 21821, 10, -4 }, { 1945, 10, -3 }, { 15219, 10, -4 }, { 23857, 10, -4 }, { 2149, 10, -3 }, { -16362, 10, -4 }, { -21355, 10, -4 }, { 28082, 10, -4 }, { -11885, 10, -4 }, { -19843, 10, -4 }, { 29782, 10, -4 }, { -21312, 10, -4 }, { -13349, 10, -4 }, { -17079, 10, -4 }, { -11719, 10, -4 }, { 9748, 10, -4 }, { 23285, 10, -4 }, { 17822, 10, -4 }, { 21957, 10, -4 }, { 17767, 10, -4 }, { 25475, 10, -4 }, { 21309, 10, -4 }, { -16994, 10, -4 }, { -21243, 10, -4 }, { -23589, 10, -4 }, { 25451, 10, -4 }, { -11563, 10, -4 }, { -2288, 10, -4 }, { -20346, 10, -4 }, { -21226, 10, -4 }, { -10541, 10, -4 }, { -28583, 10, -4 }, { 31969, 10, -4 }, { 38059, 10, -4 }, { 20566, 10, -4 } }, z { { 4062, 10, -4 }, { -19899, 10, -4 }, { -2331, 10, -3 }, { 23672, 10, -4 }, { 17385, 10, -4 }, { -9143, 10, -4 }, { 9449, 10, -4 }, { 10299, 10, -4 }, { -4318, 10, -4 }, { 4283, 10, -4 }, { -9877, 10, -4 }, { 4268, 10, -4 }, { 5204, 10, -4 }, { 8283, 10, -4 }, { -562, 10, -4 }, { 15126, 10, -4 }, { -8648, 10, -4 }, { 12088, 10, -4 }, { -4846, 10, -4 }, { 6411, 10, -4 }, { -10702, 10, -4 }, { 13071, 10, -4 }, { -505, 10, -3 }, { 13952, 10, -4 }, { -8567, 10, -4 }, { 3067, 10, -4 }, { 8926, 10, -4 }, { -13593, 10, -4 }, { 156, 10, -4 }, { -13471, 10, -4 }, { -2725, 10, -4 }, { -33943, 10, -4 }, { 20856, 10, -4 }, { -11905, 10, -4 }, { 7353, 10, -4 }, { 18809, 10, -4 }, { 25249, 10, -4 }, { -1687, 10, -3 }, { 21997, 10, -4 }, { 13324, 10, -4 }, { 20444, 10, -4 }, { 24704, 10, -4 }, { -15957, 10, -4 }, { 16309, 10, -4 }, { -24346, 10, -4 }, { -2088, 10, -4 }, { -12764, 10, -4 }, { -19278, 10, -4 }, { -20022, 10, -4 }, { -43255, 10, -4 }, { -33109, 10, -4 }, { -3477, 10, -3 }, { 30422, 10, -4 }, { 165, 10, -2 }, { 14681, 10, -4 }, { -6031, 10, -4 }, { -18821, 10, -4 }, { -17568, 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 "029FFB9D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1039477, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55824, 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 { "1100329 8 18339643343730627673", "11513181 2 17988086698145455015", "11578080 2 17387146461974105258", "12166972 35 17313103004287456970", "12422481 6 18268971198694451728", "12467345 10 18341621442463728197", "13111901 25 18410006659460149848", "131258 38 17749102267197786618", "13140716 1 18410291398316339777", "15001296 14 18410863170191031497", "15484559 13 17111538131828595621", "16112460 7 18271542931001830841", "18336668 15 18335975390104522329", "20691752 17 17749105612396547373", "20905425 154 18268429212560628972", "21360443 120 17896605179690308100", "21421861 104 18411139177141247424", "23559900 14 17774734043187379310", "23566358 2 18341054102858649269", "3411729 13 18339646762482669932", "460360 51 18041264522388569989", "581034 39 17274246387747061318", "5895379 119 18059303058556038000", "59755656 215 18269002053454831701" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65813, 10, -2 }, { 1234, 10, -2 }, { 414, 10, -2 }, { 222, 10, -2 }, { 623, 10, -2 }, { 22, 10, -1 }, { 82, 10, -2 }, { -311, 10, -2 }, { -25, 10, -1 }, { -263, 10, -2 }, { 4, 10, -1 }, { -259, 10, -2 }, { -122, 10, -2 }, { -244, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1371804, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3752, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 112, 107, 86, 29, 103, 115, 22, 58, 74, 8, 2, 96, 57, 38, 62, 76, 106, 51, 21, 31, 24, 53, 97, 19, 32, 35, 40, 4, 14, 54, 110, 16, 59, 46, 18, 118, 60, 73, 27, 67, 7, 72, 108, 45, 10, 95, 65, 3, 28, 113, 61, 98, 33, 52, 92, 82, 56, 93, 49, 101, 83, 25, 68, 121, 87, 91, 80, 30, 66, 44, 117, 50, 94, 26, 70, 12, 84, 89, 100, 104, 63, 69, 42, 20, 123, 99, 17, 71, 11, 116, 88, 5, 13, 48, 15, 79, 34, 105, 119, 36, 75, 77, 6, 120, 122, 102, 64, 47, 9, 111, 41, 85, 23, 81, 114, 109, 90, 55, 43, 39, 37, 78 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.46", "10 -0.57", "11 -0.55", "12 0.09", "13 0.12", "14 0.41", "15 0.05", "16 -0.15", "17 -0.15", "18 0.29", "19 0.12", "2 -0.08", "20 0.54", "21 0.08", "22 0.08", "23 0.44", "24 -0.15", "25 -0.15", "26 0.57", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.11", "31 0.57", "32 0.28", "33 0.28", "34 0.06", "37 0.15", "38 0.15", "4 -0.36", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.37", "48 0.15", "49 0.37", "5 -0.57", "6 -0.57", "7 -0.57", "8 -0.55", "9 -0.49" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 13, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 11 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 2 10 15 23 30 rings", "6 12 16 17 21 22 29 rings", "6 13 19 24 25 27 28 rings" } } }, count { heavy-atom 34, 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 12 } } }