PC-Compounds ::= { { id { id cid 57147179 }, 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 }, 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, 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, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 18, 18, 18, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 11, 19, 21, 25, 20, 21, 8, 10, 11, 11, 20, 19, 24, 9, 27, 28, 14, 29, 30, 12, 13, 16, 31, 17, 32, 33, 34, 35, 16, 17, 21, 36, 37, 19, 20, 22, 23, 38, 24, 39, 40, 26, 41, 42, 43, 44, 45 }, order { single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, 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 }, conformers { { x { { -14483, 10, -4 }, { 49523, 10, -4 }, { -50076, 10, -4 }, { 55326, 10, -4 }, { -522, 10, -3 }, { -27518, 10, -4 }, { -27495, 10, -4 }, { -6592, 10, -4 }, { -5202, 10, -4 }, { 7855, 10, -4 }, { -16528, 10, -4 }, { 16403, 10, -4 }, { 12201, 10, -4 }, { -7006, 10, -4 }, { 33642, 10, -4 }, { 29296, 10, -4 }, { 25095, 10, -4 }, { -38688, 10, -4 }, { -28041, 10, -4 }, { -39129, 10, -4 }, { 47081, 10, -4 }, { -49317, 10, -4 }, { -4894, 10, -3 }, { -37889, 10, -4 }, { 62468, 10, -4 }, { 63234, 10, -4 }, { 874, 10, -4 }, { -16302, 10, -4 }, { -12554, 10, -4 }, { 4676, 10, -4 }, { 13143, 10, -4 }, { 5683, 10, -4 }, { 467, 10, -4 }, { -5895, 10, -4 }, { -1695, 10, -3 }, { 35786, 10, -4 }, { 28052, 10, -4 }, { -57916, 10, -4 }, { -57048, 10, -4 }, { -37068, 10, -4 }, { 70136, 10, -4 }, { 64047, 10, -4 }, { 7302, 10, -3 }, { 6148, 10, -3 }, { 55491, 10, -4 } }, y { { 6443, 10, -4 }, { 12609, 10, -4 }, { -10815, 10, -4 }, { 2889, 10, -4 }, { -16697, 10, -4 }, { -12914, 10, -4 }, { 29024, 10, -4 }, { -3121, 10, -3 }, { -3627, 10, -3 }, { -11306, 10, -4 }, { -8971, 10, -4 }, { -14166, 10, -4 }, { -313, 10, -3 }, { -51344, 10, -4 }, { -673, 10, -4 }, { -885, 10, -3 }, { 2184, 10, -4 }, { 9125, 10, -4 }, { 1556, 10, -3 }, { -5589, 10, -4 }, { 4877, 10, -4 }, { 16884, 10, -4 }, { 307, 10, -2 }, { 3624, 10, -3 }, { 18655, 10, -4 }, { 26741, 10, -4 }, { -3612, 10, -3 }, { -343, 10, -2 }, { -31349, 10, -4 }, { -33624, 10, -4 }, { -20423, 10, -4 }, { -883, 10, -4 }, { -56632, 10, -4 }, { -54528, 10, -4 }, { -54355, 10, -4 }, { -1118, 10, -3 }, { 8482, 10, -4 }, { 12344, 10, -4 }, { 36914, 10, -4 }, { 46971, 10, -4 }, { 10832, 10, -4 }, { 252, 10, -2 }, { 31513, 10, -4 }, { 20349, 10, -4 }, { 34483, 10, -4 } }, z { { -1159, 10, -3 }, { 6402, 10, -4 }, { 4543, 10, -4 }, { -13641, 10, -4 }, { -3734, 10, -4 }, { 2211, 10, -4 }, { -6379, 10, -4 }, { -323, 10, -3 }, { 1109, 10, -3 }, { -3962, 10, -4 }, { -3465, 10, -4 }, { -14608, 10, -4 }, { 647, 10, -3 }, { 12226, 10, -4 }, { -4389, 10, -4 }, { -14821, 10, -4 }, { 6257, 10, -4 }, { 1229, 10, -4 }, { -4871, 10, -4 }, { 2614, 10, -4 }, { -4619, 10, -4 }, { 5944, 10, -4 }, { 4536, 10, -4 }, { -1637, 10, -4 }, { 7325, 10, -4 }, { 20099, 10, -4 }, { -9596, 10, -4 }, { -732, 10, -3 }, { 17568, 10, -4 }, { 15053, 10, -4 }, { -22876, 10, -4 }, { 14878, 10, -4 }, { 6226, 10, -4 }, { 22638, 10, -4 }, { 8782, 10, -4 }, { -23222, 10, -4 }, { 14601, 10, -4 }, { 10794, 10, -4 }, { 8159, 10, -4 }, { -3005, 10, -4 }, { 7412, 10, -4 }, { -1318, 10, -4 }, { 21127, 10, -4 }, { 28815, 10, -4 }, { 20228, 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 "0367FF2B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 889619, 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 { 40616, 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 { "10074138 170 18188769594859706994", "10319926 262 18337387249619721786", "10411042 1 17833558169046470855", "10498660 4 18267307534585948493", "11720765 8 17412191945760244670", "12107183 9 18262786369106625906", "12390115 104 18341063929648876621", "12403259 415 18201726154329790892", "12633257 1 16009048171274929741", "12788726 201 17464004570849969843", "13140716 1 18191021192630437863", "13402501 40 18272651272470826872", "13955234 65 17903082127431613835", "13965767 371 17606681314285211773", "14178342 30 18042421161914556287", "14251764 75 18057331578721631545", "14341114 328 17168156619253135724", "14565420 104 18266180535214730209", "14739800 52 18265608793020116329", "14790565 3 18336268946597168662", "15463212 79 18335132102945221427", "15927050 60 18409173177648765110", "17980427 26 18267288842661780878", "18393751 57 18334582381986593267", "18470217 77 17695041681167066714", "18785283 64 17827640253324642674", "19246450 95 17756952681741359856", "21033648 29 18410298003717863904", "21401589 2 18412824698423073304", "21756936 100 18341040887428603236", "21859007 373 18271522019191415188", "23559900 14 17910676466707824719", "283562 15 18409726284053277087", "2838139 119 18201714012267594644", "2916195 48 18272087214589507032", "3459 39 18268970064976111880", "376196 1 18201156551256081790", "469060 322 18190488054951951345", "5104073 3 18334576789459165106", "59554788 62 17532662239618124087", "633830 44 18270396066768902543", "6442390 28 18335431123069122871", "7064713 232 18261682492811135709", "7808743 9 18411978074485542192", "79837 15 18187376436471176523", "9981440 41 18260554390134475563" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50637, 10, -2 }, { 1313, 10, -2 }, { 492, 10, -2 }, { 133, 10, -2 }, { 1345, 10, -2 }, { 395, 10, -2 }, { -5, 10, -2 }, { -1559, 10, -2 }, { -348, 10, -2 }, { -346, 10, -2 }, { -231, 10, -2 }, { 162, 10, -2 }, { 9, 10, -2 }, { 221, 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 { 1071857, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2854, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 92, 79, 76, 8, 87, 94, 85, 90, 56, 58, 64, 80, 46, 86, 89, 21, 55, 59, 33, 36, 66, 25, 18, 49, 47, 14, 10, 71, 11, 74, 82, 51, 17, 26, 13, 32, 44, 78, 62, 75, 57, 4, 61, 28, 16, 29, 91, 60, 72, 41, 34, 39, 95, 68, 15, 73, 67, 81, 65, 20, 43, 84, 7, 77, 54, 23, 70, 83, 37, 40, 53, 93, 31, 12, 63, 9, 30, 48, 42, 52, 24, 38, 19, 27, 22, 35, 5, 88, 3, 45, 50, 6, 69, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.24", "10 0.1", "11 0.64", "12 -0.15", "13 -0.15", "15 0.09", "16 -0.15", "17 -0.15", "18 0.09", "19 0.41", "2 -0.43", "20 0.69", "21 0.63", "22 -0.15", "23 -0.15", "24 0.16", "25 0.28", "3 -0.57", "31 0.15", "32 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.52", "6 -0.66", "7 -0.62", "8 0.37" } }, { 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 { 7, 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 { "8", "1 14 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 acceptor", "6 1 6 11 18 19 20 rings", "6 10 12 13 15 16 17 rings", "6 7 18 19 22 23 24 rings" } } }, count { heavy-atom 26, 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 } } }