PC-Compounds ::= { { id { id cid 67502169 }, 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 }, element { 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32 }, aid2 { 13, 14, 29, 8, 9, 12, 17, 21, 49, 20, 22, 53, 21, 26, 29, 60, 61, 10, 33, 34, 11, 35, 36, 11, 37, 38, 39, 40, 13, 41, 42, 43, 44, 15, 16, 18, 45, 19, 46, 18, 19, 47, 48, 23, 24, 23, 25, 50, 51, 52, 26, 29, 27, 28, 54, 30, 55, 31, 56, 32, 57, 32, 58, 59 }, order { single, single, double, 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, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -52897, 10, -4 }, { 48938, 10, -4 }, { -86508, 10, -4 }, { -422, 10, -4 }, { 4723, 10, -3 }, { 8498, 10, -4 }, { 4801, 10, -3 }, { -85873, 10, -4 }, { -99899, 10, -4 }, { -99476, 10, -4 }, { -108701, 10, -4 }, { -76015, 10, -4 }, { -62867, 10, -4 }, { -39987, 10, -4 }, { -35872, 10, -4 }, { -30962, 10, -4 }, { -13707, 10, -4 }, { -22731, 10, -4 }, { -17823, 10, -4 }, { 34285, 10, -4 }, { 1067, 10, -3 }, { 49582, 10, -4 }, { 23237, 10, -4 }, { 32454, 10, -4 }, { 64303, 10, -4 }, { 19475, 10, -4 }, { 71992, 10, -4 }, { 70269, 10, -4 }, { 43606, 10, -4 }, { 85649, 10, -4 }, { 83925, 10, -4 }, { 91615, 10, -4 }, { -84684, 10, -4 }, { -77803, 10, -4 }, { -102826, 10, -4 }, { -10067, 10, -3 }, { -99007, 10, -4 }, { -103038, 10, -4 }, { -117143, 10, -4 }, { -112747, 10, -4 }, { -78623, 10, -4 }, { -74794, 10, -4 }, { -60176, 10, -4 }, { -63888, 10, -4 }, { -42496, 10, -4 }, { -34106, 10, -4 }, { -19638, 10, -4 }, { -11199, 10, -4 }, { 1541, 10, -4 }, { 45694, 10, -4 }, { 44496, 10, -4 }, { 24121, 10, -4 }, { 551, 10, -2 }, { 17393, 10, -4 }, { 67465, 10, -4 }, { 64392, 10, -4 }, { 91637, 10, -4 }, { 88573, 10, -4 }, { 102248, 10, -4 }, { 43744, 10, -4 }, { 55708, 10, -4 } }, y { { 18, 10, -3 }, { 34203, 10, -4 }, { -5929, 10, -4 }, { -4504, 10, -4 }, { 1172, 10, -4 }, { 17502, 10, -4 }, { 34007, 10, -4 }, { -2923, 10, -4 }, { -1772, 10, -4 }, { -7504, 10, -4 }, { -6714, 10, -4 }, { 754, 10, -4 }, { -6774, 10, -4 }, { -984, 10, -4 }, { -12598, 10, -4 }, { 946, 10, -3 }, { -3321, 10, -4 }, { -13766, 10, -4 }, { 8292, 10, -4 }, { 6775, 10, -4 }, { 4159, 10, -4 }, { -12928, 10, -4 }, { -1652, 10, -4 }, { 20559, 10, -4 }, { -15815, 10, -4 }, { 25375, 10, -4 }, { -17047, 10, -4 }, { -17261, 10, -4 }, { 29894, 10, -4 }, { -19727, 10, -4 }, { -1994, 10, -3 }, { -21173, 10, -4 }, { 7825, 10, -4 }, { -8272, 10, -4 }, { -6212, 10, -4 }, { 9147, 10, -4 }, { -17839, 10, -4 }, { -1215, 10, -4 }, { 29, 10, -4 }, { -16656, 10, -4 }, { 957, 10, -4 }, { 11276, 10, -4 }, { -736, 10, -3 }, { -16919, 10, -4 }, { -21068, 10, -4 }, { 18503, 10, -4 }, { -22895, 10, -4 }, { 16601, 10, -4 }, { -13349, 10, -4 }, { -17586, 10, -4 }, { -17752, 10, -4 }, { -12464, 10, -4 }, { 7555, 10, -4 }, { 36033, 10, -4 }, { -15921, 10, -4 }, { -16303, 10, -4 }, { -20681, 10, -4 }, { -21061, 10, -4 }, { -23257, 10, -4 }, { 30653, 10, -4 }, { 40548, 10, -4 } }, z { { 1416, 10, -3 }, { -12151, 10, -4 }, { 497, 10, -4 }, { -3936, 10, -4 }, { -1723, 10, -4 }, { -3414, 10, -4 }, { 10761, 10, -4 }, { -13802, 10, -4 }, { 466, 10, -3 }, { -18849, 10, -4 }, { -6725, 10, -4 }, { 8051, 10, -4 }, { 679, 10, -3 }, { 9707, 10, -4 }, { 3168, 10, -4 }, { 11716, 10, -4 }, { 646, 10, -4 }, { -1362, 10, -4 }, { 7184, 10, -4 }, { -2286, 10, -4 }, { -3375, 10, -4 }, { -1682, 10, -4 }, { -2828, 10, -4 }, { -2309, 10, -4 }, { -659, 10, -4 }, { -2878, 10, -4 }, { -12231, 10, -4 }, { 11865, 10, -4 }, { -1781, 10, -4 }, { -1128, 10, -3 }, { 12818, 10, -4 }, { 1246, 10, -4 }, { -15686, 10, -4 }, { -189, 10, -2 }, { 14227, 10, -4 }, { 5481, 10, -4 }, { -2248, 10, -3 }, { -27071, 10, -4 }, { -8486, 10, -4 }, { -4491, 10, -4 }, { 18722, 10, -4 }, { 5159, 10, -4 }, { -383, 10, -3 }, { 10832, 10, -4 }, { 1651, 10, -4 }, { 16856, 10, -4 }, { -6388, 10, -4 }, { 9275, 10, -4 }, { -854, 10, -3 }, { -1083, 10, -3 }, { 6766, 10, -4 }, { -2834, 10, -4 }, { -1385, 10, -4 }, { -2929, 10, -4 }, { -22047, 10, -4 }, { 20957, 10, -4 }, { -2029, 10, -3 }, { 2257, 10, -3 }, { 1988, 10, -4 }, { 19339, 10, -4 }, { 11702, 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 "0406005900000001" }, { 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 { 1165058, 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 { 60897, 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 { "10 15 12463567370289784175", "10162869 55 18202561778634875007", "106641 1 14836118853999546515", "10666366 153 17821726126755434527", "10674148 151 14779269717370408911", "11409948 35 16950835895608410347", "11456790 92 18059309703313551361", "11638347 137 15985108475097995278", "12089408 11 18060703918976406121", "12522641 24 17775281704054298200", "12592606 108 18411140220781714970", "13673619 4 18041001718230631588", "13692115 27 18266744585429112036", "14040221 8 17458631068878011181", "14117953 113 18341058445508948614", "14400156 96 17559942377081340336", "15131766 46 17975980083007846965", "15347591 1 18191873537897020883", "15554971 5 17989495126129386745", "16664035 7 18060137613467578912", "16992787 43 9007057968093207751", "18335252 98 10879994657833049867", "19841028 212 18337110158781273338", "21792934 111 18413384341209673624", "21792938 131 17096073711326552864", "21792961 116 18334016100114704331", "21895431 317 18341046311709671143", "249057 3 18409731767856264538", "335352 9 18408890628728880558", "4353968 344 18342173324988340109", "437795 160 16773791498759871635", "439807 62 17603307034181739802", "4516262 110 18193000546222645556", "45377200 153 15285940112184603601", "474113 269 18411981338665792939", "5104073 3 18199764676924869722", "58083652 198 18334587849237855376", "6081469 158 18040435490679067349", "9663363 56 18260264141082878098", "9962374 69 18342453755565122798" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6219, 10, -1 }, { 374, 10, -1 }, { 288, 10, -2 }, { 126, 10, -2 }, { 585, 10, -1 }, { 294, 10, -2 }, { 11, 10, -2 }, { -2422, 10, -2 }, { 592, 10, -2 }, { -921, 10, -2 }, { 22, 10, -2 }, { 85, 10, -2 }, { -18, 10, -2 }, { -114, 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 { 133137, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3443, 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, 39, 2, 13, 17, 35, 12, 14, 21, 33, 18, 56, 54, 45, 43, 42, 59, 11, 25, 16, 41, 46, 9, 48, 30, 52, 47, 27, 49, 53, 34, 58, 7, 38, 32, 24, 44, 60, 10, 3, 6, 4, 15, 55, 19, 36, 37, 51, 29, 8, 23, 28, 5, 26, 57, 40, 50, 22, 20, 31 } } } } }, 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 { "45", "1 -0.36", "12 0.27", "13 0.28", "14 0.08", "15 -0.15", "16 -0.15", "17 0.1", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.1", "21 0.41", "22 0.51", "23 -0.15", "24 0.09", "25 -0.14", "26 0.16", "27 -0.15", "28 -0.15", "29 0.54", "3 -0.81", "30 -0.15", "31 -0.15", "32 -0.15", "4 -0.6", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.4", "5 -0.87", "52 0.15", "53 0.4", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.62", "60 0.37", "61 0.37", "7 -0.8", "8 0.27", "9 0.27" } }, { 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 { 11, 10, 0 } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 donor", "1 5 cation", "1 5 donor", "1 7 donor", "3 4 6 21 cation", "5 3 8 9 10 11 rings", "6 14 15 16 17 18 19 rings", "6 25 27 28 30 31 32 rings", "6 6 20 21 23 24 26 rings" } } }, count { heavy-atom 32, 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 21 } } }