PC-Compounds ::= { { id { id cid 60188063 }, 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 }, element { f, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 29, 29, 29, 18, 52, 19, 25, 10, 11, 15, 14, 16, 25, 19, 28, 50, 12, 14, 30, 13, 16, 31, 13, 18, 32, 19, 33, 34, 35, 17, 36, 37, 24, 20, 21, 38, 39, 40, 22, 41, 42, 23, 43, 44, 23, 45, 46, 47, 48, 26, 49, 27, 27, 51, 53, 29, 54, 55 }, order { single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 14, bottom 12, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 7, top 13, bottom 16, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 13, bottom 18, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 11, top 12, bottom 19, below 33, parity clockwise, 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 }, conformers { { x { { -53004, 10, -4 }, { -39914, 10, -4 }, { -33919, 10, -4 }, { 14925, 10, -4 }, { -2291, 10, -3 }, { -9875, 10, -4 }, { 18204, 10, -4 }, { -2499, 10, -4 }, { -19679, 10, -4 }, { 14039, 10, -4 }, { 5338, 10, -4 }, { 4039, 10, -4 }, { -678, 10, -4 }, { 6932, 10, -4 }, { 27375, 10, -4 }, { -3037, 10, -4 }, { 34965, 10, -4 }, { 10703, 10, -4 }, { -1558, 10, -3 }, { 44929, 10, -4 }, { 43887, 10, -4 }, { 54314, 10, -4 }, { 53552, 10, -4 }, { -10807, 10, -4 }, { -10052, 10, -4 }, { -18862, 10, -4 }, { -18774, 10, -4 }, { -33524, 10, -4 }, { -4009, 10, -3 }, { 22489, 10, -4 }, { 681, 10, -3 }, { -4024, 10, -4 }, { 361, 10, -3 }, { 1573, 10, -4 }, { 14374, 10, -4 }, { 22431, 10, -4 }, { 34705, 10, -4 }, { 27958, 10, -4 }, { 19428, 10, -4 }, { 3601, 10, -4 }, { 50614, 10, -4 }, { 40049, 10, -4 }, { 38247, 10, -4 }, { 49501, 10, -4 }, { 64529, 10, -4 }, { 51028, 10, -4 }, { 49746, 10, -4 }, { 6338, 10, -3 }, { -11255, 10, -4 }, { -12733, 10, -4 }, { -25106, 10, -4 }, { 19072, 10, -4 }, { -24832, 10, -4 }, { -33735, 10, -4 }, { -38874, 10, -4 } }, y { { 9506, 10, -4 }, { 4609, 10, -4 }, { 19812, 10, -4 }, { -44823, 10, -4 }, { -21125, 10, -4 }, { 3034, 10, -4 }, { -5426, 10, -4 }, { 1444, 10, -4 }, { -4669, 10, -4 }, { -15651, 10, -4 }, { -408, 10, -4 }, { -23897, 10, -4 }, { -13889, 10, -4 }, { -9362, 10, -4 }, { 4704, 10, -4 }, { 6475, 10, -4 }, { 11238, 10, -4 }, { -3605, 10, -3 }, { -13731, 10, -4 }, { 21803, 10, -4 }, { 1506, 10, -4 }, { 23573, 10, -4 }, { 1055, 10, -3 }, { 17048, 10, -4 }, { 6953, 10, -4 }, { 23138, 10, -4 }, { 185, 10, -2 }, { -275, 10, -3 }, { 789, 10, -3 }, { -21729, 10, -4 }, { 6097, 10, -4 }, { -27544, 10, -4 }, { -16628, 10, -4 }, { -17001, 10, -4 }, { -503, 10, -3 }, { 12394, 10, -4 }, { -57, 10, -4 }, { 15985, 10, -4 }, { -33201, 10, -4 }, { -41357, 10, -4 }, { 18254, 10, -4 }, { 3119, 10, -3 }, { -4957, 10, -4 }, { -4929, 10, -4 }, { 25741, 10, -4 }, { 31957, 10, -4 }, { 12606, 10, -4 }, { 5858, 10, -4 }, { 21246, 10, -4 }, { 899, 10, -4 }, { 31562, 10, -4 }, { -52492, 10, -4 }, { 22979, 10, -4 }, { 119, 10, -4 }, { -1224, 10, -3 } }, z { { -19121, 10, -4 }, { -2383, 10, -4 }, { -169, 10, -2 }, { 5617, 10, -4 }, { -4097, 10, -4 }, { 41323, 10, -4 }, { 621, 10, -4 }, { 19201, 10, -4 }, { -20243, 10, -4 }, { 10299, 10, -4 }, { -4471, 10, -4 }, { 1827, 10, -4 }, { -8945, 10, -4 }, { 22418, 10, -4 }, { 5537, 10, -4 }, { 6178, 10, -4 }, { -5878, 10, -4 }, { -4646, 10, -4 }, { -10614, 10, -4 }, { -1207, 10, -4 }, { -13518, 10, -4 }, { -13104, 10, -4 }, { -21094, 10, -4 }, { 3316, 10, -4 }, { 29659, 10, -4 }, { 13541, 10, -4 }, { 26075, 10, -4 }, { -23911, 10, -4 }, { -15479, 10, -4 }, { 13708, 10, -4 }, { -13172, 10, -4 }, { 8298, 10, -4 }, { -18704, 10, -4 }, { 28188, 10, -4 }, { 29231, 10, -4 }, { 11587, 10, -4 }, { 12193, 10, -4 }, { -1288, 10, -3 }, { -10622, 10, -4 }, { -11072, 10, -4 }, { 7479, 10, -4 }, { 1595, 10, -4 }, { -20317, 10, -4 }, { -6631, 10, -4 }, { -9818, 10, -4 }, { -19352, 10, -4 }, { -31166, 10, -4 }, { -22196, 10, -4 }, { -6667, 10, -4 }, { -25132, 10, -4 }, { 10779, 10, -4 }, { 1313, 10, -4 }, { 33862, 10, -4 }, { -34468, 10, -4 }, { -22823, 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 "0396659F00000001" }, { 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 { 64217, 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 { 45676, 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 { "10759866 29 18269829822839075101", "11578080 2 16227197798381617362", "11582403 64 17458892791031166384", "11725454 13 17458623406455965668", "12035759 4 18272930484009789356", "12156800 1 12039647604611248513", "12293681 160 18059286673271693344", "12422481 6 12396567516739049573", "12633257 1 13767926853669311676", "12788726 201 17203612545054637199", "12969540 114 18335710472200513156", "13009979 54 17413016596049171267", "13149001 5 17481690275691279830", "133893 2 18121227484850354430", "13583140 156 17023753467365048752", "13994607 96 17531825643712272244", "14251757 17 18054215811454370572", "14713325 29 17896038921899853839", "14955137 171 16700902781342320855", "15338160 23 14924804461363602372", "15475509 8 15985104116043695637", "16752209 62 17131838642608131414", "16945 1 18201140080003533155", "17492 54 18410568496495120069", "17980427 26 17536044259321767481", "1813 80 13614247048102898356", "20600515 1 17771028830804208112", "22907989 373 17131009692424411772", "23419403 2 16739201064428133521", "244849 19 17243035461591303747", "3027735 51 15841013095141920004", "394222 165 17823395189553965426", "469060 322 18043833080340408075", "5104073 3 14202516616299530348", "59755656 520 18194427634999694954", "81228 2 17772482419867948642" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54243, 10, -2 }, { 846, 10, -2 }, { 338, 10, -2 }, { 306, 10, -2 }, { 756, 10, -2 }, { 292, 10, -2 }, { -139, 10, -2 }, { -518, 10, -2 }, { 931, 10, -2 }, { 31, 10, -2 }, { -162, 10, -2 }, { -216, 10, -2 }, { -104, 10, -2 }, { -188, 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 { 1164122, 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 { 3013, 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, 19, 22, 13, 7, 23, 3, 8, 12, 16, 4, 15, 14, 5, 20, 18, 11, 9, 6, 17, 2, 21, 10 } } } } }, 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 { "28", "1 -0.34", "10 0.27", "11 0.41", "13 0.06", "14 0.3", "15 0.27", "16 -0.03", "18 0.28", "19 0.57", "2 -0.34", "24 -0.15", "25 0.62", "26 -0.15", "27 -0.14", "28 0.3", "29 1.02", "3 -0.34", "4 -0.68", "49 0.15", "5 -0.57", "50 0.37", "51 0.15", "52 0.4", "53 0.15", "6 -0.57", "7 -0.81", "8 -0.47", "9 -0.73" } }, { 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 { "9", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 9 donor", "5 17 20 21 22 23 rings", "6 8 16 24 25 26 27 rings", "8 7 8 10 11 12 13 14 16 rings" } } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }