PC-Compounds ::= { { id { id cid 71760650 }, 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 }, element { f, o, 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, 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, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33 }, aid2 { 34, 22, 56, 23, 27, 31, 10, 11, 13, 14, 19, 23, 18, 21, 49, 23, 28, 55, 10, 11, 14, 15, 35, 36, 37, 38, 13, 16, 17, 39, 40, 41, 42, 43, 18, 20, 17, 44, 45, 46, 47, 19, 22, 48, 21, 24, 25, 50, 51, 26, 52, 27, 53, 27, 54, 29, 30, 32, 57, 33, 58, 59, 60, 61, 34, 62, 34, 63 }, order { single, 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, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 19, above 6, top 18, bottom 22, below 48, 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, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -76411, 10, -4 }, { -5743, 10, -4 }, { -28817, 10, -4 }, { 60845, 10, -4 }, { 17827, 10, -4 }, { -11258, 10, -4 }, { 15816, 10, -4 }, { -32699, 10, -4 }, { 9141, 10, -4 }, { 5352, 10, -4 }, { 18733, 10, -4 }, { 14588, 10, -4 }, { 15205, 10, -4 }, { -2062, 10, -4 }, { 15641, 10, -4 }, { 27255, 10, -4 }, { 18751, 10, -4 }, { 8222, 10, -4 }, { -5692, 10, -4 }, { 28202, 10, -4 }, { 28035, 10, -4 }, { -617, 10, -3 }, { -24711, 10, -4 }, { 39773, 10, -4 }, { 38823, 10, -4 }, { 50627, 10, -4 }, { 50143, 10, -4 }, { -43866, 10, -4 }, { -50778, 10, -4 }, { -47947, 10, -4 }, { 59733, 10, -4 }, { -6177, 10, -3 }, { -58938, 10, -4 }, { -65849, 10, -4 }, { -4015, 10, -4 }, { 4836, 10, -4 }, { 28804, 10, -4 }, { 14754, 10, -4 }, { 6082, 10, -4 }, { 5972, 10, -4 }, { 23352, 10, -4 }, { 1956, 10, -4 }, { -7384, 10, -4 }, { 27302, 10, -4 }, { 36756, 10, -4 }, { 22556, 10, -4 }, { 13102, 10, -4 }, { -115, 10, -2 }, { 12931, 10, -4 }, { -15538, 10, -4 }, { 2169, 10, -4 }, { 40494, 10, -4 }, { 37819, 10, -4 }, { 59504, 10, -4 }, { -30236, 10, -4 }, { -611, 10, -3 }, { -47703, 10, -4 }, { -42833, 10, -4 }, { 6912, 10, -3 }, { 51736, 10, -4 }, { 58675, 10, -4 }, { -67156, 10, -4 }, { -62092, 10, -4 } }, y { { 573, 10, -4 }, { 39676, 10, -4 }, { -11609, 10, -4 }, { 24094, 10, -4 }, { -27425, 10, -4 }, { 3454, 10, -4 }, { 24648, 10, -4 }, { 909, 10, -3 }, { -9631, 10, -4 }, { -20164, 10, -4 }, { -20514, 10, -4 }, { -48815, 10, -4 }, { -4165, 10, -3 }, { -6025, 10, -4 }, { 3287, 10, -4 }, { -5253, 10, -3 }, { -63233, 10, -4 }, { 14863, 10, -4 }, { 16796, 10, -4 }, { 5902, 10, -4 }, { 19492, 10, -4 }, { 26424, 10, -4 }, { -554, 10, -4 }, { -1563, 10, -4 }, { 25874, 10, -4 }, { 4709, 10, -4 }, { 18227, 10, -4 }, { 6914, 10, -4 }, { 17779, 10, -4 }, { -6094, 10, -4 }, { 37974, 10, -4 }, { 15638, 10, -4 }, { -8236, 10, -4 }, { 263, 10, -3 }, { -25513, 10, -4 }, { -16488, 10, -4 }, { -17213, 10, -4 }, { -26118, 10, -4 }, { -45785, 10, -4 }, { -43591, 10, -4 }, { -45901, 10, -4 }, { -1086, 10, -4 }, { -14978, 10, -4 }, { -51788, 10, -4 }, { -50283, 10, -4 }, { -68147, 10, -4 }, { -69683, 10, -4 }, { 2087, 10, -3 }, { 34243, 10, -4 }, { 25287, 10, -4 }, { 24901, 10, -4 }, { -12125, 10, -4 }, { 36408, 10, -4 }, { -1132, 10, -4 }, { 18849, 10, -4 }, { 45629, 10, -4 }, { 27965, 10, -4 }, { -14918, 10, -4 }, { 40985, 10, -4 }, { 39873, 10, -4 }, { 44042, 10, -4 }, { 24093, 10, -4 }, { -18359, 10, -4 } }, z { { 2579, 10, -3 }, { -18562, 10, -4 }, { -17045, 10, -4 }, { 1818, 10, -3 }, { -4642, 10, -4 }, { -15478, 10, -4 }, { -797, 10, -4 }, { -7266, 10, -4 }, { -12267, 10, -4 }, { -1491, 10, -4 }, { -1768, 10, -3 }, { 66, 10, -2 }, { -6498, 10, -4 }, { -22148, 10, -4 }, { -6465, 10, -4 }, { 13801, 10, -4 }, { 7551, 10, -4 }, { -6577, 10, -4 }, { -11672, 10, -4 }, { -449, 10, -4 }, { 2998, 10, -4 }, { -23521, 10, -4 }, { -13429, 10, -4 }, { 2616, 10, -4 }, { 9242, 10, -4 }, { 8858, 10, -4 }, { 12109, 10, -4 }, { 1182, 10, -4 }, { 6543, 10, -4 }, { 4137, 10, -4 }, { 21256, 10, -4 }, { 14858, 10, -4 }, { 12452, 10, -4 }, { 17814, 10, -4 }, { -3547, 10, -4 }, { 8818, 10, -4 }, { -20412, 10, -4 }, { -26255, 10, -4 }, { 12605, 10, -4 }, { -12121, 10, -4 }, { -12514, 10, -4 }, { -31078, 10, -4 }, { -2552, 10, -3 }, { 24606, 10, -4 }, { 9112, 10, -4 }, { -1318, 10, -4 }, { 1417, 10, -3 }, { -3325, 10, -4 }, { 544, 10, -4 }, { -29082, 10, -4 }, { -30461, 10, -4 }, { 238, 10, -4 }, { 11542, 10, -4 }, { 11162, 10, -4 }, { -8599, 10, -4 }, { -26241, 10, -4 }, { 432, 10, -3 }, { 495, 10, -4 }, { 26023, 10, -4 }, { 28497, 10, -4 }, { 12199, 10, -4 }, { 19033, 10, -4 }, { 14806, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0446FB0A00000001" }, { 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 { 10713, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66156, 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 { "10190108 129 18336560313078727894", "10693767 8 11458694045411861808", "10906281 52 17986389113134320892", "11070050 100 18272921743909747586", "11115154 58 16402778066976366878", "11399510 152 18265917795433861857", "11445158 3 17386284431867370340", "11763715 3 13913167808476102950", "12047536 79 18197783202954830729", "12422481 6 18340758261052880772", "12788726 201 15889091100951216486", "12977781 61 17826501180890012997", "12988421 55 18196348494476911792", "13140716 1 18338507642671524982", "13540713 4 17825940430160164997", "13782708 43 15213284348955640928", "14020679 6 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137 17468761784333810978", "6691757 9 18050257531725622600", "79837 15 18123181574463309558" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6549, 10, -1 }, { 1414, 10, -2 }, { 668, 10, -2 }, { 221, 10, -2 }, { 2035, 10, -2 }, { 1222, 10, -2 }, { -17, 10, -2 }, { -1017, 10, -2 }, { 1481, 10, -2 }, { -111, 10, -1 }, { 226, 10, -2 }, { 108, 10, -2 }, { -96, 10, -2 }, { 195, 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 { 1433657, 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 { 3589, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 5, 12, 11, 10, 22, 9, 16, 19, 3, 6, 13, 7, 20, 18, 21, 15, 4, 8, 2, 17, 14 } } } } }, 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 { "48", "1 -0.19", "10 0.21", "11 0.21", "12 -0.19", "13 0.37", "14 0.3", "15 -0.16", "16 -0.2", "17 -0.2", "18 -0.33", "19 0.48", "2 -0.68", "21 -0.15", "22 0.28", "23 0.69", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.08", "28 0.12", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.28", "32 -0.15", "33 -0.15", "34 0.19", "39 0.1", "4 -0.36", "44 0.1", "45 0.1", "46 0.1", "47 0.1", "49 0.27", "5 -0.69", "52 0.15", "53 0.15", "54 0.15", "55 0.37", "56 0.4", "57 0.15", "58 0.15", "6 -0.66", "62 0.15", "63 0.15", "7 0.03", "8 -0.55", "9 0.16" } }, { 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 { "13", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 cation", "1 7 donor", "1 8 donor", "4 5 9 10 11 rings", "5 7 15 18 20 21 rings", "6 20 21 24 25 26 27 rings", "6 28 29 30 32 33 34 rings", "6 6 9 14 15 18 19 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }