PC-Compounds ::= { { id { id cid 442630 }, 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, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84 }, element { o, o, o, o, 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, 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, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 32, 33, 33, 34, 34 }, aid2 { 11, 31, 12, 32, 31, 32, 7, 9, 49, 8, 10, 50, 13, 17, 35, 14, 18, 36, 11, 21, 37, 12, 22, 38, 15, 39, 16, 40, 15, 41, 42, 16, 43, 44, 45, 46, 47, 48, 19, 51, 52, 20, 53, 54, 23, 55, 56, 24, 57, 58, 59, 60, 61, 62, 63, 64, 25, 65, 66, 26, 67, 68, 27, 69, 70, 28, 71, 72, 29, 73, 74, 30, 75, 76, 34, 77, 78, 33, 79, 80, 33, 34, 81, 82, 83, 84 }, order { single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 13, bottom 17, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 14, bottom 18, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 21, bottom 11, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 6, top 22, bottom 12, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 15, bottom 9, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 16, bottom 10, below 40, 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, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84 }, conformers { { x { { 34132, 10, -4 }, { -39058, 10, -4 }, { 56894, 10, -4 }, { -55872, 10, -4 }, { 7602, 10, -4 }, { -10273, 10, -4 }, { 9937, 10, -4 }, { -5395, 10, -4 }, { 16299, 10, -4 }, { -21122, 10, -4 }, { 31203, 10, -4 }, { -33152, 10, -4 }, { 24548, 10, -4 }, { -16852, 10, -4 }, { 34362, 10, -4 }, { -28727, 10, -4 }, { 558, 10, -4 }, { 6185, 10, -4 }, { -14412, 10, -4 }, { 13264, 10, -4 }, { 12602, 10, -4 }, { -2477, 10, -3 }, { -19935, 10, -4 }, { 24684, 10, -4 }, { -3523, 10, -3 }, { 35917, 10, -4 }, { -42728, 10, -4 }, { 43966, 10, -4 }, { -46817, 10, -4 }, { 54193, 10, -4 }, { 47107, 10, -4 }, { -50486, 10, -4 }, { 47873, 10, -4 }, { -56495, 10, -4 }, { 7925, 10, -4 }, { -1441, 10, -4 }, { 14304, 10, -4 }, { -17415, 10, -4 }, { 37287, 10, -4 }, { -40682, 10, -4 }, { 26355, 10, -4 }, { 26509, 10, -4 }, { -13472, 10, -4 }, { -2013, 10, -3 }, { 44531, 10, -4 }, { 33797, 10, -4 }, { -37009, 10, -4 }, { -25893, 10, -4 }, { -2128, 10, -4 }, { -2552, 10, -4 }, { 3576, 10, -4 }, { 1928, 10, -4 }, { 13513, 10, -4 }, { 248, 10, -3 }, { -16324, 10, -4 }, { -19748, 10, -4 }, { 6092, 10, -4 }, { 1701, 10, -3 }, { 13746, 10, -4 }, { 18959, 10, -4 }, { 2205, 10, -4 }, { -33043, 10, -4 }, { -16267, 10, -4 }, { -27688, 10, -4 }, { -15954, 10, -4 }, { -16469, 10, -4 }, { 28969, 10, -4 }, { 20431, 10, -4 }, { -38761, 10, -4 }, { -37823, 10, -4 }, { 42735, 10, -4 }, { 31794, 10, -4 }, { -51872, 10, -4 }, { -36825, 10, -4 }, { 37376, 10, -4 }, { 49329, 10, -4 }, { -37995, 10, -4 }, { -51826, 10, -4 }, { 6115, 10, -3 }, { 60129, 10, -4 }, { 54001, 10, -4 }, { 37967, 10, -4 }, { -60541, 10, -4 }, { -65007, 10, -4 } }, y { { -6295, 10, -4 }, { 12442, 10, -4 }, { -9639, 10, -4 }, { 8209, 10, -4 }, { -17741, 10, -4 }, { 13311, 10, -4 }, { -25803, 10, -4 }, { 24205, 10, -4 }, { -21943, 10, -4 }, { 17585, 10, -4 }, { -20395, 10, -4 }, { 22839, 10, -4 }, { -245, 10, -2 }, { 29681, 10, -4 }, { -28004, 10, -4 }, { 34033, 10, -4 }, { -21543, 10, -4 }, { 18533, 10, -4 }, { -20896, 10, -4 }, { 28835, 10, -4 }, { -13818, 10, -4 }, { 5909, 10, -4 }, { -33649, 10, -4 }, { 22753, 10, -4 }, { -34674, 10, -4 }, { 16102, 10, -4 }, { -23394, 10, -4 }, { 25973, 10, -4 }, { -11968, 10, -4 }, { 19105, 10, -4 }, { -2316, 10, -4 }, { 6457, 10, -4 }, { 12743, 10, -4 }, { -2133, 10, -4 }, { -36344, 10, -4 }, { 3226, 10, -3 }, { -32506, 10, -4 }, { 25707, 10, -4 }, { -24423, 10, -4 }, { 26956, 10, -4 }, { -31094, 10, -4 }, { -14277, 10, -4 }, { 38323, 10, -4 }, { 22075, 10, -4 }, { -25858, 10, -4 }, { -38782, 10, -4 }, { 36929, 10, -4 }, { 42868, 10, -4 }, { -18498, 10, -4 }, { 9649, 10, -4 }, { -11706, 10, -4 }, { -28545, 10, -4 }, { 14148, 10, -4 }, { 10372, 10, -4 }, { -12356, 10, -4 }, { -18872, 10, -4 }, { 33212, 10, -4 }, { 37081, 10, -4 }, { -3046, 10, -4 }, { -16637, 10, -4 }, { -15672, 10, -4 }, { 8633, 10, -4 }, { 3147, 10, -4 }, { -2997, 10, -4 }, { -42361, 10, -4 }, { -34511, 10, -4 }, { 306, 10, -2 }, { 15256, 10, -4 }, { -3563, 10, -3 }, { -44122, 10, -4 }, { 11169, 10, -4 }, { 8158, 10, -4 }, { -277, 10, -2 }, { -19609, 10, -4 }, { 32249, 10, -4 }, { 32743, 10, -4 }, { -6666, 10, -4 }, { -1621, 10, -3 }, { 26867, 10, -4 }, { 11867, 10, -4 }, { 14967, 10, -4 }, { 16907, 10, -4 }, { 4672, 10, -4 }, { -7579, 10, -4 } }, z { { -10129, 10, -4 }, { -958, 10, -4 }, { -11973, 10, -4 }, { -16181, 10, -4 }, { -4079, 10, -4 }, { -8265, 10, -4 }, { 7954, 10, -4 }, { 344, 10, -4 }, { -15163, 10, -4 }, { -17161, 10, -4 }, { -11496, 10, -4 }, { -9114, 10, -4 }, { 12574, 10, -4 }, { 8963, 10, -4 }, { 1419, 10, -4 }, { 354, 10, -4 }, { 19413, 10, -4 }, { 8763, 10, -4 }, { 161, 10, -2 }, { 17618, 10, -4 }, { -27583, 10, -4 }, { -26316, 10, -4 }, { 9784, 10, -4 }, { 25908, 10, -4 }, { 9939, 10, -4 }, { 17871, 10, -4 }, { 2731, 10, -4 }, { 943, 10, -3 }, { 12102, 10, -4 }, { 295, 10, -4 }, { -11293, 10, -4 }, { -5322, 10, -4 }, { -1208, 10, -3 }, { 5552, 10, -4 }, { 5627, 10, -4 }, { -5985, 10, -4 }, { -17413, 10, -4 }, { -23559, 10, -4 }, { -19699, 10, -4 }, { -1595, 10, -3 }, { 2115, 10, -3 }, { 16022, 10, -4 }, { 14786, 10, -4 }, { 16169, 10, -4 }, { 4868, 10, -4 }, { -548, 10, -4 }, { 6926, 10, -4 }, { -5496, 10, -4 }, { -6994, 10, -4 }, { -13828, 10, -4 }, { 23225, 10, -4 }, { 27762, 10, -4 }, { 1886, 10, -4 }, { 15084, 10, -4 }, { 9506, 10, -4 }, { 25469, 10, -4 }, { 24651, 10, -4 }, { 1146, 10, -3 }, { -25961, 10, -4 }, { -36045, 10, -4 }, { -30504, 10, -4 }, { -32952, 10, -4 }, { -32654, 10, -4 }, { -20666, 10, -4 }, { 15137, 10, -4 }, { -576, 10, -4 }, { 32263, 10, -4 }, { 32701, 10, -4 }, { 20278, 10, -4 }, { 4983, 10, -4 }, { 24915, 10, -4 }, { 11631, 10, -4 }, { -1548, 10, -4 }, { -5679, 10, -4 }, { 3338, 10, -4 }, { 16198, 10, -4 }, { 15789, 10, -4 }, { 20892, 10, -4 }, { -314, 10, -3 }, { 6, 10, -1 }, { -2091, 10, -3 }, { -14246, 10, -4 }, { 13138, 10, -4 }, { 1297, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0006C1060000000A" }, { 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 { 22364, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40596, 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 { "11285246 1 16761157838993907830", "12104220 1 17110701390595579562", "12156800 1 17896024610984005230", "13111901 137 18267600155245411620", "13165053 103 17053907337818293054", "13165054 342 17750780242184597416", "13402501 40 18339930414669767416", "13617811 41 17968090915986458141", "14020679 6 17840882780703336385", "144659 39 15720490106899601439", "14787075 74 18411983516372468061", "15406563 190 17241047588151707701", "15406563 42 18042979842348296820", "15406563 5 13840804610509262071", "15629462 23 17556883338185002102", "15721738 202 17059199523025977047", "15968369 153 17988916804023743768", "15968369 26 18123723436422622592", "15975801 100 17168137906718859516", "17852330 162 18189914174882320260", "20764821 26 18335408029040210587", "23559900 14 18337390538974404933", "238 59 18271248210372385024", "238918 7 18125707135344035026", "3052486 1 17894911879388830938", "3298306 158 18341043120622056944", "3493558 16 17752223917799173838", "354706 132 18118985610959389724", "392239 28 18409174289669462114", "437795 51 18343866636190574237", "469060 322 16660943122716416839", "484989 97 18340499928114159574", "5047190 48 17258775348368976072", "508706 21 18189614020185328107", "59755656 215 18338512040760240505" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66626, 10, -2 }, { 1181, 10, -2 }, { 504, 10, -2 }, { 236, 10, -2 }, { 87, 10, -2 }, { 56, 10, -2 }, { -5, 10, -1 }, { -158, 10, -2 }, { -188, 10, -2 }, { 64, 10, -2 }, { 189, 10, -2 }, { -68, 10, -2 }, { -7, 10, -2 }, { 333, 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 { 1318801, 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 { 3912, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 10, 5, 22, 8, 2, 4, 15, 6, 17, 21, 7, 14, 20, 23, 18, 9, 3, 19, 1, 11, 13, 16, 12 } } } } }, 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 { "18", "1 -0.43", "10 0.27", "11 0.28", "12 0.28", "2 -0.43", "3 -0.57", "31 0.66", "32 0.66", "33 0.06", "34 0.06", "4 -0.57", "49 0.36", "5 -0.9", "50 0.36", "6 -0.9", "7 0.27", "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 { 48, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 cation", "1 6 donor", "6 5 7 9 11 13 15 rings", "6 6 8 10 12 14 16 rings" } } }, count { heavy-atom 34, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }