PC-Compounds ::= { { id { id cid 60189824 }, 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 }, element { o, o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 25, 25, 26, 26, 26, 27, 27, 28, 28, 30, 30, 31, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 23, 59, 24, 29, 33, 9, 31, 11, 12, 16, 14, 20, 24, 19, 22, 26, 24, 30, 58, 32, 11, 12, 14, 15, 36, 37, 38, 39, 16, 17, 18, 40, 41, 42, 19, 21, 43, 44, 18, 45, 46, 47, 48, 20, 23, 49, 22, 25, 27, 50, 51, 28, 52, 53, 54, 55, 29, 56, 29, 57, 31, 32, 34, 35, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, order { single, single, double, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 6, top 23, bottom 19, below 49, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { -26681, 10, -4 }, { -30441, 10, -4 }, { 56734, 10, -4 }, { -6512, 10, -3 }, { 18492, 10, -4 }, { -14706, 10, -4 }, { 10662, 10, -4 }, { -36026, 10, -4 }, { -58213, 10, -4 }, { 7268, 10, -4 }, { 5536, 10, -4 }, { 17639, 10, -4 }, { 32751, 10, -4 }, { -4955, 10, -4 }, { 12602, 10, -4 }, { 18943, 10, -4 }, { 37204, 10, -4 }, { 42894, 10, -4 }, { 388, 10, -3 }, { -10495, 10, -4 }, { 25173, 10, -4 }, { 23649, 10, -4 }, { -12945, 10, -4 }, { -27417, 10, -4 }, { 37741, 10, -4 }, { 5065, 10, -4 }, { 34031, 10, -4 }, { 48203, 10, -4 }, { 46357, 10, -4 }, { -46235, 10, -4 }, { -57887, 10, -4 }, { -46967, 10, -4 }, { 54212, 10, -4 }, { -63823, 10, -4 }, { -37124, 10, -4 }, { -3124, 10, -4 }, { 5205, 10, -4 }, { 27024, 10, -4 }, { 13752, 10, -4 }, { 36156, 10, -4 }, { -2167, 10, -4 }, { -9417, 10, -4 }, { 12084, 10, -4 }, { 1561, 10, -3 }, { 30393, 10, -4 }, { 43651, 10, -4 }, { 53152, 10, -4 }, { 3989, 10, -3 }, { -16395, 10, -4 }, { -7334, 10, -4 }, { -1033, 10, -3 }, { 39534, 10, -4 }, { 8753, 10, -4 }, { -5821, 10, -4 }, { 8226, 10, -4 }, { 32083, 10, -4 }, { 5786, 10, -3 }, { -36314, 10, -4 }, { -28071, 10, -4 }, { 46624, 10, -4 }, { 51759, 10, -4 }, { 6351, 10, -3 }, { -60952, 10, -4 }, { -74751, 10, -4 }, { -60473, 10, -4 }, { -26875, 10, -4 }, { -38259, 10, -4 }, { -38396, 10, -4 } }, y { { -26021, 10, -4 }, { 17251, 10, -4 }, { -30444, 10, -4 }, { -1554, 10, -4 }, { 26894, 10, -4 }, { 229, 10, -4 }, { -24726, 10, -4 }, { -3405, 10, -4 }, { 9506, 10, -4 }, { 10696, 10, -4 }, { 20938, 10, -4 }, { 2073, 10, -3 }, { 46334, 10, -4 }, { 8974, 10, -4 }, { -3192, 10, -4 }, { 40942, 10, -4 }, { 58097, 10, -4 }, { 44479, 10, -4 }, { -13822, 10, -4 }, { -13858, 10, -4 }, { -7571, 10, -4 }, { -21229, 10, -4 }, { -22666, 10, -4 }, { 5612, 10, -4 }, { -167, 10, -3 }, { -37922, 10, -4 }, { -29152, 10, -4 }, { -9492, 10, -4 }, { -2303, 10, -3 }, { -474, 10, -4 }, { -7415, 10, -4 }, { 9949, 10, -4 }, { -44257, 10, -4 }, { -1934, 10, -3 }, { 20608, 10, -4 }, { 27591, 10, -4 }, { 16803, 10, -4 }, { 16544, 10, -4 }, { 27484, 10, -4 }, { 45812, 10, -4 }, { 4197, 10, -4 }, { 18659, 10, -4 }, { 46362, 10, -4 }, { 43043, 10, -4 }, { 62264, 10, -4 }, { 65391, 10, -4 }, { 42615, 10, -4 }, { 39502, 10, -4 }, { -17533, 10, -4 }, { -32037, 10, -4 }, { -17552, 10, -4 }, { 8859, 10, -4 }, { -41892, 10, -4 }, { -37463, 10, -4 }, { -4431, 10, -3 }, { -39642, 10, -4 }, { -4851, 10, -4 }, { -12865, 10, -4 }, { -31538, 10, -4 }, { -45643, 10, -4 }, { -49634, 10, -4 }, { -48595, 10, -4 }, { -28333, 10, -4 }, { -18712, 10, -4 }, { -20481, 10, -4 }, { 16845, 10, -4 }, { 24769, 10, -4 }, { 28803, 10, -4 } }, z { { -22852, 10, -4 }, { -12374, 10, -4 }, { 13813, 10, -4 }, { 17826, 10, -4 }, { -2819, 10, -4 }, { -12905, 10, -4 }, { -1443, 10, -4 }, { -3358, 10, -4 }, { 22625, 10, -4 }, { -10641, 10, -4 }, { 882, 10, -4 }, { -16182, 10, -4 }, { -2303, 10, -4 }, { -1979, 10, -3 }, { -6018, 10, -4 }, { -424, 10, -4 }, { 5883, 10, -4 }, { 86, 10, -2 }, { -6121, 10, -4 }, { -10208, 10, -4 }, { -1161, 10, -4 }, { 162, 10, -3 }, { -22447, 10, -4 }, { -9633, 10, -4 }, { 1332, 10, -4 }, { 651, 10, -4 }, { 6674, 10, -4 }, { 6382, 10, -4 }, { 9003, 10, -4 }, { 6024, 10, -4 }, { 7944, 10, -4 }, { 15425, 10, -4 }, { 16298, 10, -4 }, { 1739, 10, -4 }, { 17956, 10, -4 }, { -304, 10, -4 }, { 11021, 10, -4 }, { -19936, 10, -4 }, { -23918, 10, -4 }, { -12576, 10, -4 }, { -29255, 10, -4 }, { -22269, 10, -4 }, { -7057, 10, -4 }, { 9827, 10, -4 }, { 13199, 10, -4 }, { 113, 10, -3 }, { 5663, 10, -4 }, { 17738, 10, -4 }, { -1743, 10, -4 }, { -2216, 10, -3 }, { -31771, 10, -4 }, { -585, 10, -4 }, { 10147, 10, -4 }, { 1211, 10, -4 }, { -7631, 10, -4 }, { 8497, 10, -4 }, { 8238, 10, -4 }, { -7064, 10, -4 }, { -30737, 10, -4 }, { 24075, 10, -4 }, { 7075, 10, -4 }, { 20124, 10, -4 }, { 7271, 10, -4 }, { 1658, 10, -4 }, { -8617, 10, -4 }, { 17169, 10, -4 }, { 28028, 10, -4 }, { 10816, 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 "03966C8000000001" }, { 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 { 1090367, 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 { 66156, 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 { "105312 117 12390923744954230050", "1100329 8 18339923822528224076", "11285246 1 11101289024864563176", "11763715 3 16625418043397991438", "12422481 6 17912078357060604490", "12633257 1 18262532415985058883", "12788726 201 18121501255325499990", "12988421 55 17979057616196526492", "13140716 1 18337955717688168847", "13257819 101 14117222906999192419", "13540713 4 17895738656800043645", "13540713 5 18057874939065069111", "13782708 43 17167864114906235563", "14114211 68 17824003267567406300", "14739800 52 17844527918872412553", "14849402 71 18411144662231462952", "14955137 171 18338804407605306166", "15081414 286 18341612569203661102", "15347590 135 18041831811118940642", "15475509 8 18059033700204153598", "15927050 60 18051415364313105030", "18393751 57 17831299772083917281", "19319366 153 18124881419482094797", "20642791 268 18201999897964533215", "20739085 24 17984718717946239519", "21796203 349 18264788583458516634", "21987483 16 18192443081416780091", "23559900 14 17675925391934086805", "244849 19 17604691340426304941", "25147074 1 17986663973301609895", "392239 28 18044661897133040171", "4149490 64 18188499081884637163", "44802255 64 11094439063771648602", "563151 40 17902249028504522756", "563151 74 18193284206804083089", "58083652 198 18263628607360476242", "6009941 240 17169827761110736647", "6058803 2 18057027215289129262", "79837 15 17471566007562640592", "9896288 288 17401754234702094410" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6719, 10, -1 }, { 132, 10, -1 }, { 67, 10, -1 }, { 186, 10, -2 }, { 1488, 10, -2 }, { 603, 10, -2 }, { 21, 10, -2 }, { -341, 10, -2 }, { -958, 10, -2 }, { -1431, 10, -2 }, { -182, 10, -2 }, { 18, 10, -1 }, { -36, 10, -2 }, { -301, 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 { 1459846, 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 { 3724, 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, 74, 76, 17, 44, 25, 59, 71, 58, 67, 77, 79, 52, 68, 70, 20, 14, 51, 63, 13, 69, 64, 60, 41, 12, 80, 40, 36, 45, 28, 72, 15, 27, 53, 38, 55, 54, 9, 50, 33, 18, 62, 19, 7, 10, 43, 73, 30, 24, 47, 32, 21, 26, 42, 49, 29, 46, 31, 56, 23, 61, 5, 81, 39, 78, 48, 34, 35, 57, 8, 66, 2, 82, 22, 11, 75, 16, 37, 65, 6, 3, 4 } } } } }, 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 { "44", "1 -0.68", "10 0.16", "11 0.21", "12 0.21", "13 -0.19", "14 0.3", "15 -0.16", "16 0.37", "17 -0.2", "18 -0.2", "19 -0.33", "2 -0.57", "20 0.48", "22 -0.15", "23 0.28", "24 0.69", "25 -0.15", "26 0.26", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.36", "30 0.06", "31 -0.04", "32 0.11", "33 0.28", "34 0.18", "35 0.18", "4 -0.02", "40 0.1", "45 0.1", "46 0.1", "47 0.1", "48 0.1", "5 -0.69", "52 0.15", "56 0.15", "57 0.15", "58 0.37", "59 0.4", "6 -0.66", "7 0.05", "8 -0.49", "9 -0.41" } }, { 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 { 88, 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 7 cation", "1 8 donor", "1 9 acceptor", "4 5 10 11 12 rings", "5 4 9 30 31 32 rings", "5 7 15 19 21 22 rings", "6 21 22 25 27 28 29 rings", "6 6 10 14 15 19 20 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }