PC-Compounds ::= { { id { id cid 57119353 }, 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 }, element { cl, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 22, 22, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 30, 23, 31, 24, 32, 11, 13, 14, 9, 15, 40, 15, 21, 19, 21, 9, 10, 33, 34, 12, 35, 11, 36, 37, 38, 39, 41, 42, 43, 17, 44, 45, 18, 46, 47, 16, 19, 20, 48, 49, 50, 51, 52, 53, 22, 23, 54, 25, 24, 55, 24, 26, 27, 28, 56, 29, 57, 30, 58, 30, 59, 60, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, double, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 5, top 8, bottom 12, below 35, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 69948, 10, -4 }, { -14395, 10, -4 }, { 9829, 10, -4 }, { -53766, 10, -4 }, { -813, 10, -3 }, { 13626, 10, -4 }, { 27127, 10, -4 }, { -25178, 10, -4 }, { -10176, 10, -4 }, { -32327, 10, -4 }, { -4709, 10, -3 }, { -3339, 10, -4 }, { -57094, 10, -4 }, { -65847, 10, -4 }, { 3683, 10, -4 }, { 4699, 10, -4 }, { -63464, 10, -4 }, { -75961, 10, -4 }, { 16989, 10, -4 }, { -583, 10, -3 }, { 24895, 10, -4 }, { 18385, 10, -4 }, { -4161, 10, -4 }, { 7962, 10, -4 }, { 358, 10, -2 }, { 44924, 10, -4 }, { 37238, 10, -4 }, { 55483, 10, -4 }, { 47796, 10, -4 }, { 56919, 10, -4 }, { -23539, 10, -4 }, { 14993, 10, -4 }, { -29929, 10, -4 }, { -26512, 10, -4 }, { -581, 10, -3 }, { -31209, 10, -4 }, { -27445, 10, -4 }, { -47464, 10, -4 }, { -51792, 10, -4 }, { -13763, 10, -4 }, { -7341, 10, -4 }, { 7459, 10, -4 }, { -4866, 10, -4 }, { -6332, 10, -3 }, { -47876, 10, -4 }, { -70364, 10, -4 }, { -6315, 10, -3 }, { -63676, 10, -4 }, { -73825, 10, -4 }, { -57756, 10, -4 }, { -84407, 10, -4 }, { -8023, 10, -3 }, { -72089, 10, -4 }, { -15475, 10, -4 }, { 27808, 10, -4 }, { 44022, 10, -4 }, { 30353, 10, -4 }, { 62505, 10, -4 }, { 48806, 10, -4 }, { -18344, 10, -4 }, { -28578, 10, -4 }, { -31062, 10, -4 }, { 15851, 10, -4 }, { 24925, 10, -4 }, { 822, 10, -3 } }, y { { 41206, 10, -4 }, { -44932, 10, -4 }, { -53755, 10, -4 }, { 21111, 10, -4 }, { 4886, 10, -4 }, { 8765, 10, -4 }, { -9425, 10, -4 }, { 21986, 10, -4 }, { 18839, 10, -4 }, { 19696, 10, -4 }, { 2354, 10, -3 }, { 21751, 10, -4 }, { 6928, 10, -4 }, { 29301, 10, -4 }, { -93, 10, -4 }, { -1368, 10, -3 }, { 4139, 10, -4 }, { 25681, 10, -4 }, { -18003, 10, -4 }, { -22739, 10, -4 }, { 3491, 10, -4 }, { -31537, 10, -4 }, { -36207, 10, -4 }, { -40608, 10, -4 }, { 12613, 10, -4 }, { 10155, 10, -4 }, { 23911, 10, -4 }, { 18996, 10, -4 }, { 32753, 10, -4 }, { 30296, 10, -4 }, { -46934, 10, -4 }, { -62131, 10, -4 }, { 15788, 10, -4 }, { 32443, 10, -4 }, { 2528, 10, -3 }, { 9179, 10, -4 }, { 25658, 10, -4 }, { 34215, 10, -4 }, { 18106, 10, -4 }, { -1539, 10, -4 }, { 15408, 10, -4 }, { 20022, 10, -4 }, { 32197, 10, -4 }, { 294, 10, -3 }, { 1006, 10, -4 }, { 2863, 10, -3 }, { 39894, 10, -4 }, { -6672, 10, -4 }, { 7607, 10, -4 }, { 8663, 10, -4 }, { 32646, 10, -4 }, { 15693, 10, -4 }, { 26657, 10, -4 }, { -19649, 10, -4 }, { -35161, 10, -4 }, { 1496, 10, -4 }, { 26058, 10, -4 }, { 1697, 10, -3 }, { 41508, 10, -4 }, { -50911, 10, -4 }, { -37555, 10, -4 }, { -54194, 10, -4 }, { -72294, 10, -4 }, { -58725, 10, -4 }, { -62273, 10, -4 } }, z { { 963, 10, -3 }, { -5174, 10, -4 }, { 5187, 10, -4 }, { 9139, 10, -4 }, { -12019, 10, -4 }, { -4838, 10, -4 }, { 3379, 10, -4 }, { -16043, 10, -4 }, { -15312, 10, -4 }, { -2668, 10, -4 }, { -3594, 10, -4 }, { -28633, 10, -4 }, { 1059, 10, -3 }, { 10271, 10, -4 }, { -6823, 10, -4 }, { -397, 10, -3 }, { 24099, 10, -4 }, { -474, 10, -4 }, { 1273, 10, -4 }, { -613, 10, -3 }, { 21, 10, -3 }, { 4253, 10, -4 }, { -3064, 10, -4 }, { 2133, 10, -4 }, { 2476, 10, -4 }, { 12738, 10, -4 }, { -5576, 10, -4 }, { 14949, 10, -4 }, { -3366, 10, -4 }, { 6896, 10, -4 }, { 5596, 10, -4 }, { -5137, 10, -4 }, { -2376, 10, -3 }, { -19091, 10, -4 }, { -7569, 10, -4 }, { 153, 10, -4 }, { 5145, 10, -4 }, { -6147, 10, -4 }, { -1189, 10, -3 }, { -17478, 10, -4 }, { -36626, 10, -4 }, { -28182, 10, -4 }, { -31551, 10, -4 }, { 2503, 10, -4 }, { 10371, 10, -4 }, { 20224, 10, -4 }, { 9238, 10, -4 }, { 25883, 10, -4 }, { 24666, 10, -4 }, { 32282, 10, -4 }, { 219, 10, -4 }, { 781, 10, -4 }, { -10654, 10, -4 }, { -10053, 10, -4 }, { 8335, 10, -4 }, { 19253, 10, -4 }, { -13713, 10, -4 }, { 22995, 10, -4 }, { -973, 10, -3 }, { 14371, 10, -4 }, { 8136, 10, -4 }, { 2394, 10, -4 }, { -1195, 10, -4 }, { -823, 10, -3 }, { -13735, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0367927900000001" }, { 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 { 1093237, 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 { 45854, 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 { "10794284 68 17174370135961474156", "10985338 15 18337121128792327356", "11070050 100 18272642424732345313", "11115154 58 17194573709662496391", "11136131 41 18333725806462943747", "11227688 84 16969687899215146543", "12788726 201 17684938290478541220", "13383665 225 18045515363913550276", "13955234 65 18194399996157144928", "14150022 121 17618492625401768832", "14294032 229 18189335830711243892", "14363568 33 17978220570304240390", "14415360 78 18196632185494308349", "14565420 104 18341328903430054793", "14790565 3 18338236071567736253", "15338160 23 18122904502081226520", "15420108 30 18336824290121661866", "16114785 44 18198337566434845766", "16126227 98 18267584787752790616", "17913733 40 18411416177036706217", "19319366 153 18272078358140524717", "1979834 28 18187656751959568005", "20771845 65 16607720485027491234", "21049683 271 17903084335298135254", "21133410 38 18343301449698875975", "21304303 172 17906732857822280182", "23522609 53 17534346927919770580", "23572383 38 17968670311643494305", "23845131 108 18410568505100463057", "249999 5 18267867185734993203", "255183 313 18262514917829436876", "3178227 256 18266177228269182250", "4403749 210 18336541741841392649", "5309563 4 17473541348715818479", "6523845 18 18336274448946713004", "6691757 9 18050814936902729672", "6698420 124 18343582971720091872", "7399639 24 18188768345119364133", "9658208 31 18340217374852796620", "9896288 288 18119811563108911970" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62875, 10, -2 }, { 1545, 10, -2 }, { 842, 10, -2 }, { 163, 10, -2 }, { 1205, 10, -2 }, { 1602, 10, -2 }, { -33, 10, -2 }, { -2869, 10, -2 }, { 1001, 10, -2 }, { -236, 10, -2 }, { 1, 10, -2 }, { 12, 10, -1 }, { -134, 10, -2 }, { 92, 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 { 1314904, 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 { 3601, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 75, 81, 146, 161, 78, 65, 24, 2, 47, 32, 101, 175, 66, 43, 127, 36, 160, 141, 117, 166, 143, 151, 116, 123, 34, 132, 51, 87, 139, 128, 3, 97, 37, 145, 40, 134, 46, 122, 52, 17, 25, 21, 4, 10, 142, 41, 5, 73, 42, 76, 138, 48, 136, 80, 53, 11, 9, 26, 99, 100, 63, 102, 148, 91, 59, 85, 38, 74, 90, 89, 86, 56, 33, 19, 120, 88, 179, 167, 162, 82, 50, 83, 115, 172, 71, 30, 157, 98, 140, 150, 15, 6, 109, 57, 159, 27, 164, 124, 105, 79, 156, 70, 49, 54, 152, 169, 137, 171, 111, 108, 170, 133, 126, 92, 158, 165, 110, 23, 16, 135, 107, 13, 173, 29, 121, 114, 176, 118, 154, 168, 39, 12, 55, 125, 35, 147, 119, 77, 144, 31, 129, 95, 153, 104, 18, 60, 62, 93, 7, 177, 113, 14, 44, 112, 130, 68, 28, 67, 94, 72, 131, 69, 178, 103, 45, 149, 84, 163, 174, 20, 61, 96, 106, 58, 22, 64, 8, 155 } } } } }, 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 { "32", "1 -0.18", "11 0.27", "13 0.27", "14 0.27", "15 0.41", "19 0.31", "2 -0.36", "20 -0.15", "21 0.62", "22 -0.15", "23 0.08", "24 0.08", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.18", "31 0.28", "32 0.28", "4 -0.81", "40 0.4", "5 -0.87", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.62", "7 -0.62", "9 0.37" } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "3 5 6 15 cation", "3 6 7 21 cation", "6 16 19 20 22 23 24 rings", "6 25 26 27 28 29 30 rings", "6 6 7 15 16 19 21 rings" } } }, count { heavy-atom 32, 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 3 } } }