PC-Compounds ::= { { id { id cid 46882970 }, 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 }, element { cl, o, n, 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, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 29, 19, 11, 14, 19, 19, 24, 46, 7, 20, 48, 8, 20, 8, 49, 50, 10, 11, 12, 15, 13, 30, 31, 32, 33, 16, 34, 35, 14, 36, 37, 38, 39, 17, 18, 20, 40, 41, 21, 42, 22, 43, 23, 44, 23, 45, 47, 25, 26, 27, 51, 28, 52, 29, 53, 29, 54 }, order { single, double, 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, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 12, below 15, parity any, 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 }, conformers { { x { { 6724, 10, -3 }, { 16869, 10, -4 }, { -4314, 10, -4 }, { 1467, 10, -3 }, { -4071, 10, -4 }, { 1409, 10, -3 }, { 6385, 10, -4 }, { 18141, 10, -4 }, { -22444, 10, -4 }, { -28884, 10, -4 }, { -13812, 10, -4 }, { -13178, 10, -4 }, { -18927, 10, -4 }, { -10679, 10, -4 }, { -33623, 10, -4 }, { -7361, 10, -4 }, { -42219, 10, -4 }, { -35119, 10, -4 }, { 9731, 10, -4 }, { 1178, 10, -4 }, { -52312, 10, -4 }, { -4521, 10, -3 }, { -53808, 10, -4 }, { 27238, 10, -4 }, { 30637, 10, -4 }, { 3621, 10, -3 }, { 43008, 10, -4 }, { 48581, 10, -4 }, { 5198, 10, -3 }, { -33938, 10, -4 }, { -36683, 10, -4 }, { -20241, 10, -4 }, { -897, 10, -3 }, { -4918, 10, -4 }, { -18567, 10, -4 }, { -24348, 10, -4 }, { -1226, 10, -3 }, { -17053, 10, -4 }, { -3262, 10, -4 }, { -15149, 10, -4 }, { -1121, 10, -4 }, { -41296, 10, -4 }, { -28733, 10, -4 }, { -59008, 10, -4 }, { -46376, 10, -4 }, { 8844, 10, -4 }, { -61664, 10, -4 }, { -13761, 10, -4 }, { 7258, 10, -4 }, { 23515, 10, -4 }, { 23729, 10, -4 }, { 34073, 10, -4 }, { 45519, 10, -4 }, { 55455, 10, -4 } }, y { { -1134, 10, -3 }, { 32575, 10, -4 }, { 25037, 10, -4 }, { 1603, 10, -3 }, { -34299, 10, -4 }, { -21535, 10, -4 }, { -41007, 10, -4 }, { -33133, 10, -4 }, { 7671, 10, -4 }, { 16576, 10, -4 }, { 169, 10, -2 }, { -3004, 10, -4 }, { 25751, 10, -4 }, { 33911, 10, -4 }, { 292, 10, -4 }, { -12487, 10, -4 }, { -8358, 10, -4 }, { 2282, 10, -4 }, { 25148, 10, -4 }, { -22901, 10, -4 }, { -15019, 10, -4 }, { -4377, 10, -4 }, { -13027, 10, -4 }, { 9493, 10, -4 }, { 59, 10, -3 }, { 11954, 10, -4 }, { -585, 10, -3 }, { 5514, 10, -4 }, { -3388, 10, -4 }, { 10422, 10, -4 }, { 2286, 10, -3 }, { 24247, 10, -4 }, { 11328, 10, -4 }, { 1705, 10, -4 }, { -8818, 10, -4 }, { 32491, 10, -4 }, { 1972, 10, -3 }, { 40906, 10, -4 }, { 39851, 10, -4 }, { -17808, 10, -4 }, { -7301, 10, -4 }, { -10082, 10, -4 }, { 8837, 10, -4 }, { -21753, 10, -4 }, { -2841, 10, -4 }, { 13527, 10, -4 }, { -18213, 10, -4 }, { -37129, 10, -4 }, { -50173, 10, -4 }, { -30872, 10, -4 }, { -1428, 10, -4 }, { 18513, 10, -4 }, { -12767, 10, -4 }, { 7472, 10, -4 } }, z { { 7272, 10, -4 }, { -7965, 10, -4 }, { -2566, 10, -4 }, { 8147, 10, -4 }, { -11472, 10, -4 }, { -7716, 10, -4 }, { -17336, 10, -4 }, { -13852, 10, -4 }, { -3886, 10, -4 }, { -14966, 10, -4 }, { 5209, 10, -4 }, { -10204, 10, -4 }, { -22138, 10, -4 }, { -12272, 10, -4 }, { 3815, 10, -4 }, { 164, 10, -4 }, { -2955, 10, -4 }, { 17539, 10, -4 }, { -1175, 10, -4 }, { -6273, 10, -4 }, { 3998, 10, -4 }, { 24493, 10, -4 }, { 17723, 10, -4 }, { 7941, 10, -4 }, { 1813, 10, -3 }, { -2451, 10, -4 }, { 17924, 10, -4 }, { -2656, 10, -4 }, { 753, 10, -3 }, { -22509, 10, -4 }, { -10439, 10, -4 }, { 10258, 10, -4 }, { 13192, 10, -4 }, { -15679, 10, -4 }, { -17803, 10, -4 }, { -28867, 10, -4 }, { -28415, 10, -4 }, { -6737, 10, -4 }, { -17697, 10, -4 }, { 5719, 10, -4 }, { 7473, 10, -4 }, { -13637, 10, -4 }, { 23342, 10, -4 }, { -1271, 10, -4 }, { 35182, 10, -4 }, { 16046, 10, -4 }, { 23138, 10, -4 }, { -12056, 10, -4 }, { -12964, 10, -4 }, { -22206, 10, -4 }, { 26276, 10, -4 }, { -10792, 10, -4 }, { 25924, 10, -4 }, { -10848, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CB609A00000007" }, { 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 { 953398, 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 { 40597, 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 { "10675989 125 16250526570670202855", "10906281 52 18190170184259441341", "11578080 2 18125732192911583857", "12107698 1 17967531272956757528", "12156800 1 14352317463977970092", "12422481 6 18412268302695058843", "12596602 18 17022907848196216046", "12633257 1 18059854012787224872", "13140716 1 18196652023651745202", "13402501 40 18341612586193807846", "13726171 33 18189639193052609884", "14114211 80 18058188274383500726", "14117953 113 18412257342424076263", "14279260 333 17822560618197040234", "14713325 29 18263076617836891033", "14840074 17 18263651817052176349", "15403338 16 17531789265244310282", "15876981 60 16153991231898699574", "16110190 28 18340202020508081248", "16728300 4 17897985976994727802", "20028762 73 17844526806745032023", "20261772 1 18411414055317093642", "20721686 56 18124023543136320078", "21583282 1 17534353523860117284", "21796203 349 18193020268295159504", "22182313 1 18268709407357484726", "465052 167 18115315595463573515", "469060 322 18340470262358412583", "5265222 85 18413670223993454532", "563151 248 16988846124428857775", "6287921 2 17987532437169458879" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56292, 10, -2 }, { 1149, 10, -2 }, { 407, 10, -2 }, { 196, 10, -2 }, { 781, 10, -2 }, { 35, 10, -2 }, { -31, 10, -2 }, { 479, 10, -2 }, { -662, 10, -2 }, { -5, 10, -2 }, { 312, 10, -2 }, { -122, 10, -2 }, { 6, 10, -1 }, { 146, 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 { 1195624, 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 { 3135, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 7, 103, 89, 58, 51, 72, 83, 15, 36, 80, 59, 56, 21, 23, 71, 27, 19, 32, 92, 22, 77, 49, 100, 48, 17, 97, 87, 14, 82, 86, 99, 43, 84, 33, 85, 67, 42, 74, 57, 65, 53, 73, 46, 29, 68, 24, 63, 75, 55, 98, 69, 78, 18, 25, 66, 28, 31, 30, 62, 76, 52, 37, 11, 20, 101, 61, 10, 91, 81, 41, 93, 54, 45, 39, 35, 95, 94, 88, 70, 40, 16, 64, 79, 5, 8, 26, 50, 44, 90, 12, 47, 96, 9, 6, 34, 13, 60, 2, 38, 1, 102, 4, 3 } } } } }, 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 { "39", "1 -0.18", "11 0.3", "14 0.3", "15 -0.14", "16 0.06", "17 -0.15", "18 -0.15", "19 0.69", "2 -0.57", "20 0.44", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.12", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.18", "3 -0.66", "4 -0.55", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.4", "49 0.36", "5 -0.46", "50 0.36", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.5", "7 -0.35", "8 -0.31", "9 0.14" } }, { 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 { "8", "1 2 acceptor", "1 4 donor", "1 5 donor", "3 5 6 20 cation", "5 5 6 7 8 20 rings", "6 15 17 18 21 22 23 rings", "6 24 25 26 27 28 29 rings", "6 3 9 10 11 13 14 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }