PC-Compound ::= { id { id cid 60552446 }, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, element { s, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 26, 27, 23, 31, 34, 32, 35, 8, 14, 15, 19, 23, 58, 25, 27, 9, 10, 36, 11, 37, 38, 12, 39, 40, 13, 41, 42, 13, 43, 44, 45, 46, 16, 47, 48, 49, 50, 51, 17, 18, 19, 20, 21, 52, 53, 54, 22, 55, 22, 56, 57, 24, 25, 59, 60, 26, 61, 28, 29, 30, 31, 62, 33, 63, 32, 33, 64, 65, 66, 67, 68, 69, 70 }, order { single, single, double, single, single, single, single, single, single, single, 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, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { -24198, 10, -4 }, { 27859, 10, -4 }, { -30022, 10, -4 }, { -56643, 10, -4 }, { 22997, 10, -4 }, { 26403, 10, -4 }, { -8735, 10, -4 }, { 11137, 10, -4 }, { 15288, 10, -4 }, { 3163, 10, -4 }, { 3198, 10, -4 }, { -8914, 10, -4 }, { -4839, 10, -4 }, { 19223, 10, -4 }, { 30379, 10, -4 }, { 31169, 10, -4 }, { 39704, 10, -4 }, { 3368, 10, -3 }, { 37224, 10, -4 }, { 50748, 10, -4 }, { 44725, 10, -4 }, { 53258, 10, -4 }, { 22572, 10, -4 }, { 10974, 10, -4 }, { -2486, 10, -4 }, { -9327, 10, -4 }, { -20251, 10, -4 }, { -29612, 10, -4 }, { -25302, 10, -4 }, { -42972, 10, -4 }, { -34349, 10, -4 }, { -47709, 10, -4 }, { -5202, 10, -3 }, { -16215, 10, -4 }, { -70105, 10, -4 }, { 4623, 10, -4 }, { 20007, 10, -4 }, { 2248, 10, -3 }, { 9512, 10, -4 }, { -1001, 10, -4 }, { 6535, 10, -4 }, { -3262, 10, -4 }, { -16096, 10, -4 }, { -14036, 10, -4 }, { -13782, 10, -4 }, { 1154, 10, -4 }, { 14028, 10, -4 }, { 12197, 10, -4 }, { 39398, 10, -4 }, { 24262, 10, -4 }, { 34454, 10, -4 }, { 27135, 10, -4 }, { 35222, 10, -4 }, { 46135, 10, -4 }, { 57484, 10, -4 }, { 46682, 10, -4 }, { 61855, 10, -4 }, { 21388, 10, -4 }, { 11426, 10, -4 }, { 12244, 10, -4 }, { -6419, 10, -4 }, { -1481, 10, -3 }, { -4702, 10, -3 }, { -62247, 10, -4 }, { -1357, 10, -3 }, { -9789, 10, -4 }, { -14539, 10, -4 }, { -75811, 10, -4 }, { -74669, 10, -4 }, { -70836, 10, -4 } }, y { { -33188, 10, -4 }, { -36354, 10, -4 }, { 28928, 10, -4 }, { 23988, 10, -4 }, { 9704, 10, -4 }, { -15196, 10, -4 }, { -17977, 10, -4 }, { 6932, 10, -4 }, { 3637, 10, -4 }, { -4581, 10, -4 }, { -71, 10, -4 }, { -8272, 10, -4 }, { -11452, 10, -4 }, { 12285, 10, -4 }, { 21072, 10, -4 }, { 15178, 10, -4 }, { 4938, 10, -4 }, { 28335, 10, -4 }, { -9221, 10, -4 }, { 7854, 10, -4 }, { 31249, 10, -4 }, { 21009, 10, -4 }, { -28451, 10, -4 }, { -32115, 10, -4 }, { -30226, 10, -4 }, { -39737, 10, -4 }, { -18388, 10, -4 }, { -7429, 10, -4 }, { 5631, 10, -4 }, { -9907, 10, -4 }, { 16215, 10, -4 }, { 13739, 10, -4 }, { 677, 10, -4 }, { 30599, 10, -4 }, { 20595, 10, -4 }, { 15795, 10, -4 }, { 12143, 10, -4 }, { -4657, 10, -4 }, { -13433, 10, -4 }, { -1938, 10, -4 }, { -2983, 10, -4 }, { 8714, 10, -4 }, { 22, 10, -4 }, { -16934, 10, -4 }, { -13383, 10, -4 }, { -2064, 10, -3 }, { 397, 10, -3 }, { 20721, 10, -4 }, { 23396, 10, -4 }, { 30152, 10, -4 }, { 18961, 10, -4 }, { 36433, 10, -4 }, { -10219, 10, -4 }, { -15375, 10, -4 }, { -9, 10, -4 }, { 41493, 10, -4 }, { 23281, 10, -4 }, { -9461, 10, -4 }, { -26265, 10, -4 }, { -42602, 10, -4 }, { -49887, 10, -4 }, { 707, 10, -3 }, { -19844, 10, -4 }, { -1991, 10, -4 }, { 25597, 10, -4 }, { 27559, 10, -4 }, { 4131, 10, -3 }, { 29939, 10, -4 }, { 14297, 10, -4 }, { 16155, 10, -4 } }, z { { 693, 10, -4 }, { 3096, 10, -4 }, { 11358, 10, -4 }, { 5069, 10, -4 }, { -17408, 10, -4 }, { 1255, 10, -3 }, { 14756, 10, -4 }, { -2549, 10, -3 }, { -39871, 10, -4 }, { -19263, 10, -4 }, { -48443, 10, -4 }, { -27859, 10, -4 }, { -42218, 10, -4 }, { -3517, 10, -4 }, { -22897, 10, -4 }, { 5106, 10, -4 }, { 9213, 10, -4 }, { 9003, 10, -4 }, { 5162, 10, -4 }, { 1722, 10, -3 }, { 17007, 10, -4 }, { 21117, 10, -4 }, { 10873, 10, -4 }, { 19932, 10, -4 }, { 13451, 10, -4 }, { 6175, 10, -4 }, { 8429, 10, -4 }, { 757, 10, -3 }, { 9895, 10, -4 }, { 4415, 10, -4 }, { 9064, 10, -4 }, { 591, 10, -3 }, { 3588, 10, -4 }, { 14522, 10, -4 }, { 1795, 10, -4 }, { -25751, 10, -4 }, { -44883, 10, -4 }, { -39981, 10, -4 }, { -17918, 10, -4 }, { -9516, 10, -4 }, { -58468, 10, -4 }, { -49651, 10, -4 }, { -27847, 10, -4 }, { -2358, 10, -3 }, { -48249, 10, -4 }, { -4235, 10, -3 }, { 1263, 10, -4 }, { -2985, 10, -4 }, { -17149, 10, -4 }, { -23481, 10, -4 }, { -32825, 10, -4 }, { 5886, 10, -4 }, { -5551, 10, -4 }, { 6954, 10, -4 }, { 20524, 10, -4 }, { 2004, 10, -3 }, { 27353, 10, -4 }, { 19279, 10, -4 }, { 29198, 10, -4 }, { 2289, 10, -3 }, { 3865, 10, -4 }, { 12261, 10, -4 }, { 2759, 10, -4 }, { 1152, 10, -4 }, { 23901, 10, -4 }, { 6195, 10, -4 }, { 16064, 10, -4 }, { 154, 10, -3 }, { 9507, 10, -4 }, { -8191, 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 "039BF4FE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 963198, 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 { 50752, 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 { "11421498 54 17055522807613911750", "11513181 2 18200590302557222191", "11582403 64 17846493785648884394", "12107698 1 17988362546951961682", "12128747 34 18342190972655284822", "12422481 6 17240469308583507693", "12633257 1 16950837132795971570", "12788726 201 17539711495688652275", "13965767 371 17968362512158176954", "14468879 13 17703523184929912429", "14840074 17 16733273464367741278", "15444296 8 17483100936557475455", "15840311 113 18264486197034770361", "20587220 17 18198042721415015821", "20764821 26 17977663431040624841", "21133410 90 16683143675051389822", "21756936 100 17768242776452688536", "21792965 11 16456027441274396573", "23559900 14 18127717992162324509", "245318 6 17968394402289972399", "44802255 64 17273421797476808668", "4616759 239 13786252795948082548", "469060 322 16661467645080553890", "550186 7 17913503612319921580", "57359948 33 16412375258248046425", "5951187 136 17844258328281070049", "7064713 232 18115584993050328322" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69158, 10, -2 }, { 1111, 10, -2 }, { 473, 10, -2 }, { 395, 10, -2 }, { 71, 10, -1 }, { 239, 10, -2 }, { -786, 10, -2 }, { -1092, 10, -2 }, { 724, 10, -2 }, { 66, 10, -2 }, { 33, 10, -1 }, { -262, 10, -2 }, { 29, 10, -2 }, { -28, 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 { 1456015, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3926, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 157, 61, 30, 115, 114, 99, 156, 53, 2, 120, 103, 133, 155, 82, 16, 80, 3, 83, 11, 90, 149, 143, 118, 148, 45, 117, 152, 44, 136, 70, 5, 88, 19, 15, 81, 102, 73, 33, 140, 94, 55, 121, 23, 75, 87, 46, 161, 27, 154, 72, 112, 58, 146, 42, 29, 20, 127, 84, 150, 91, 96, 76, 138, 54, 79, 95, 60, 134, 66, 4, 67, 106, 131, 137, 24, 128, 100, 59, 22, 48, 18, 97, 6, 63, 159, 38, 71, 34, 85, 86, 111, 14, 119, 104, 89, 10, 50, 17, 52, 92, 43, 116, 158, 105, 25, 36, 142, 109, 31, 57, 7, 93, 110, 39, 144, 65, 98, 41, 126, 164, 28, 12, 124, 51, 37, 163, 141, 56, 69, 113, 62, 122, 77, 129, 162, 78, 139, 64, 108, 160, 132, 21, 151, 130, 125, 32, 68, 74, 13, 101, 26, 40, 147, 153, 9, 145, 135, 107, 49, 47, 35, 123, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "39", "1 -0.08", "14 0.41", "15 0.27", "16 -0.14", "17 -0.14", "18 -0.15", "19 0.44", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.57", "24 0.24", "25 0.05", "26 -0.11", "27 0.33", "28 0.05", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 0.08", "33 -0.15", "34 0.28", "35 0.28", "4 -0.36", "5 -0.81", "52 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.37", "6 -0.73", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 -0.57", "8 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 122, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 acceptor", "5 1 7 25 26 27 rings", "6 16 17 18 20 21 22 rings", "6 28 29 30 31 32 33 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 35, 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 } }