PC-Compounds ::= { { id { id cid 69194931 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21 }, aid2 { 8, 38, 17, 20, 20, 5, 6, 22, 23, 7, 8, 10, 11, 12, 18, 16, 13, 14, 15, 13, 24, 14, 25, 17, 26, 27, 28, 19, 29, 30, 17, 31, 32, 33, 34, 35, 36, 37, 21, 39, 40, 41 }, order { single, single, single, single, double, single, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 9501, 10, -4 }, { 4263, 10, -3 }, { 33074, 10, -4 }, { -8559, 10, -4 }, { 5129, 10, -4 }, { -19802, 10, -4 }, { 9371, 10, -4 }, { 13488, 10, -4 }, { -40828, 10, -4 }, { -20086, 10, -4 }, { -3003, 10, -3 }, { 21973, 10, -4 }, { -30599, 10, -4 }, { -40544, 10, -4 }, { -52051, 10, -4 }, { 26089, 10, -4 }, { 30333, 10, -4 }, { 595, 10, -4 }, { -49176, 10, -4 }, { 42776, 10, -4 }, { 56714, 10, -4 }, { -9829, 10, -4 }, { -9213, 10, -4 }, { -12286, 10, -4 }, { -29954, 10, -4 }, { 25368, 10, -4 }, { -30706, 10, -4 }, { -48441, 10, -4 }, { -54078, 10, -4 }, { -61283, 10, -4 }, { 32661, 10, -4 }, { -7523, 10, -4 }, { -3451, 10, -4 }, { 6235, 10, -4 }, { -47548, 10, -4 }, { -57622, 10, -4 }, { -40247, 10, -4 }, { 16576, 10, -4 }, { 6329, 10, -3 }, { 56684, 10, -4 }, { 60292, 10, -4 } }, y { { -21257, 10, -4 }, { 3362, 10, -4 }, { 23193, 10, -4 }, { -20869, 10, -4 }, { -14388, 10, -4 }, { -11162, 10, -4 }, { -7861, 10, -4 }, { -14948, 10, -4 }, { 6999, 10, -4 }, { -2262, 10, -4 }, { -10979, 10, -4 }, { -1897, 10, -4 }, { 6818, 10, -4 }, { -1899, 10, -4 }, { 16728, 10, -4 }, { -8982, 10, -4 }, { -2458, 10, -4 }, { -7097, 10, -4 }, { 2992, 10, -3 }, { 16779, 10, -4 }, { 22259, 10, -4 }, { -27299, 10, -4 }, { -27941, 10, -4 }, { -2288, 10, -4 }, { -1785, 10, -3 }, { 3227, 10, -4 }, { 13701, 10, -4 }, { -1841, 10, -4 }, { 18688, 10, -4 }, { 12363, 10, -4 }, { -938, 10, -3 }, { 59, 10, -4 }, { -16875, 10, -4 }, { -3626, 10, -4 }, { 2836, 10, -3 }, { 36778, 10, -4 }, { 34766, 10, -4 }, { -20594, 10, -4 }, { 1663, 10, -3 }, { 32738, 10, -4 }, { 21709, 10, -4 } }, z { { -21108, 10, -4 }, { 2712, 10, -4 }, { -5245, 10, -4 }, { 92, 10, -3 }, { 1446, 10, -4 }, { -431, 10, -4 }, { 13022, 10, -4 }, { -9707, 10, -4 }, { -2942, 10, -4 }, { -11167, 10, -4 }, { 9052, 10, -4 }, { 13444, 10, -4 }, { -12424, 10, -4 }, { 7797, 10, -4 }, { -4265, 10, -4 }, { -9283, 10, -4 }, { 2292, 10, -4 }, { 25084, 10, -4 }, { 2859, 10, -4 }, { -144, 10, -3 }, { -616, 10, -4 }, { 9721, 10, -4 }, { -7454, 10, -4 }, { -18725, 10, -4 }, { 17471, 10, -4 }, { 22414, 10, -4 }, { -20834, 10, -4 }, { 15263, 10, -4 }, { -14869, 10, -4 }, { -25, 10, -3 }, { -17937, 10, -4 }, { 23516, 10, -4 }, { 27844, 10, -4 }, { 33824, 10, -4 }, { 13577, 10, -4 }, { 1662, 10, -4 }, { -1234, 10, -4 }, { -27748, 10, -4 }, { -7286, 10, -4 }, { -3746, 10, -4 }, { 9694, 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 "041FD4B300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 586752, 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 { 25372, 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 { "10042902 136 10087637113202741480", "10498660 4 17846211172437242617", "105312 117 18129945705994228638", "12553582 1 15482674571948317347", "12596602 18 14418413351494147060", "12633257 1 17895739734330029256", "12892183 10 16009296626621943112", "13103583 49 11602814649678068741", "13544653 18 9943530738663059798", "13965767 371 17315351423908632805", "14178342 30 14274562999443459159", "14251751 18 9367342635205239221", "14251764 38 18115316698912173676", "14341114 328 17821725061255716616", "14848178 5 10087655770946740292", "15163728 17 18336282209704047036", "15209294 21 17240477044015014098", "15210252 30 18130783413105659713", "17834072 32 18409446994439200317", "17980427 26 18188757393253634262", "193927 3 12391507616036137837", "19862831 5 15554443020034218455", "20281475 54 9367344868466868455", "20626108 58 10592043557202029922", "21503847 285 18335422305332179620", "21637258 2 11095888142497358676", "21756936 100 18189328147230223224", "21864079 5 18409726223501397517", "22393880 68 16199853051340700927", "23227448 37 18264772227959094807", "23379529 103 13038038109737256581", "23403322 49 10159704598792373461", "23503958 8 9871479715788100599", "23559900 14 18267587896749664407", "25 1 17561366179544834683", "270888 7 18409726244792072445", "2838139 119 18340200907964267484", "3060560 45 16056301869690777766", "316301 35 8862645894149629829", "3286 77 10665234739228113023", "3472631 163 18334571313982608317", "392239 28 16805600412526117292", "427121 178 17240486870826139482", "46194498 28 14906180941627856557", "463206 1 10303516330476550501", "474 4 18339920429229565261", "5081480 168 17628110847439669844", "5104073 3 17748826285246149625", "5718773 13 8862935061856158633", "57724786 102 18337950073916297828", "633830 44 18409442557648592286", "7064713 232 16443068292070160099", "76465 3 9007054669204714473", "7808743 9 18410007758444146129" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41456, 10, -2 }, { 1087, 10, -2 }, { 263, 10, -2 }, { 158, 10, -2 }, { 3, 10, -2 }, { 159, 10, -2 }, { -32, 10, -2 }, { 1131, 10, -2 }, { 31, 10, -2 }, { 0, 10, 0 }, { 31, 10, -2 }, { -11, 10, -2 }, { -75, 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 { 879764, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2308, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 10, 16, 28, 27, 23, 22, 33, 15, 20, 14, 24, 2, 31, 25, 17, 19, 6, 18, 34, 5, 36, 11, 7, 8, 29, 4, 13, 35, 30, 12, 3, 32, 9, 26, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.53", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.14", "16 -0.15", "17 0.08", "18 0.14", "2 -0.23", "20 0.66", "21 0.06", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.57", "31 0.15", "38 0.45", "4 0.29", "5 -0.14", "6 -0.14", "7 -0.14", "8 0.08", "9 -0.14" } }, { 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 { 5, 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 { "5", "1 1 donor", "1 19 hydrophobe", "1 3 acceptor", "6 5 7 8 12 16 17 rings", "6 6 9 10 11 13 14 rings" } } }, count { heavy-atom 21, 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 9 } } }