PC-Compounds ::= { { id { id cid 59925412 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 22, 22, 23, 24, 24, 24, 25, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 12, 48, 13, 49, 16, 50, 20, 21, 23, 58, 26, 31, 65, 14, 27, 28, 26, 60, 61, 12, 13, 14, 39, 20, 21, 15, 40, 16, 41, 17, 18, 42, 19, 43, 22, 24, 44, 20, 23, 21, 26, 45, 25, 29, 25, 30, 46, 47, 31, 51, 52, 53, 54, 55, 56, 32, 57, 34, 35, 33, 33, 59, 62, 36, 63, 37, 64, 38, 66, 38, 67, 68 }, order { single, single, single, single, single, single, double, 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, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 14, below 39, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 20, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 15, bottom 11, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 9, top 11, bottom 16, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 13, top 17, bottom 18, below 42, parity any, type tetrahedral }, tetrahedral { center 16, above 3, top 14, bottom 19, below 43, parity any, type tetrahedral }, tetrahedral { center 17, above 15, top 22, bottom 24, below 44, parity any, type tetrahedral }, tetrahedral { center 19, above 16, top 21, bottom 26, below 45, 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, 66, 67, 68 }, conformers { { x { { 12883, 10, -4 }, { -5868, 10, -4 }, { 32482, 10, -4 }, { 11644, 10, -4 }, { 35584, 10, -4 }, { -12416, 10, -4 }, { 56281, 10, -4 }, { -35387, 10, -4 }, { 24063, 10, -4 }, { 64963, 10, -4 }, { 1459, 10, -3 }, { 16838, 10, -4 }, { -581, 10, -4 }, { 21713, 10, -4 }, { -8921, 10, -4 }, { 34981, 10, -4 }, { -23969, 10, -4 }, { -6544, 10, -4 }, { 41184, 10, -4 }, { 7789, 10, -4 }, { 31602, 10, -4 }, { -32856, 10, -4 }, { -1567, 10, -3 }, { -29083, 10, -4 }, { -29076, 10, -4 }, { 54726, 10, -4 }, { 35855, 10, -4 }, { 2562, 10, -3 }, { -4531, 10, -3 }, { -25657, 10, -4 }, { -37972, 10, -4 }, { -53992, 10, -4 }, { -50323, 10, -4 }, { -13601, 10, -4 }, { -34527, 10, -4 }, { -10416, 10, -4 }, { -31343, 10, -4 }, { -19288, 10, -4 }, { 18844, 10, -4 }, { -1627, 10, -4 }, { 14887, 10, -4 }, { -465, 10, -3 }, { 4234, 10, -3 }, { -25026, 10, -4 }, { 42625, 10, -4 }, { -25142, 10, -4 }, { -39996, 10, -4 }, { 14164, 10, -4 }, { -669, 10, -4 }, { 29202, 10, -4 }, { 45483, 10, -4 }, { 35008, 10, -4 }, { 36545, 10, -4 }, { 16635, 10, -4 }, { 34239, 10, -4 }, { 26755, 10, -4 }, { -48315, 10, -4 }, { -3501, 10, -4 }, { -63591, 10, -4 }, { 63413, 10, -4 }, { 74571, 10, -4 }, { -57218, 10, -4 }, { -6684, 10, -4 }, { -4394, 10, -3 }, { -42813, 10, -4 }, { -1065, 10, -4 }, { -38248, 10, -4 }, { -16815, 10, -4 } }, y { { -24629, 10, -4 }, { -6141, 10, -4 }, { 6071, 10, -4 }, { -17974, 10, -4 }, { -27589, 10, -4 }, { -33625, 10, -4 }, { -13834, 10, -4 }, { -43239, 10, -4 }, { 21888, 10, -4 }, { -1195, 10, -4 }, { -529, 10, -4 }, { -13835, 10, -4 }, { 2516, 10, -4 }, { 11548, 10, -4 }, { 1516, 10, -4 }, { 7869, 10, -4 }, { 4838, 10, -4 }, { -11846, 10, -4 }, { -4898, 10, -4 }, { -14798, 10, -4 }, { -16466, 10, -4 }, { -7385, 10, -4 }, { -21555, 10, -4 }, { 13041, 10, -4 }, { -19922, 10, -4 }, { -7235, 10, -4 }, { 18561, 10, -4 }, { 34949, 10, -4 }, { -592, 10, -3 }, { 27555, 10, -4 }, { -30714, 10, -4 }, { -16723, 10, -4 }, { -29109, 10, -4 }, { 32445, 10, -4 }, { 3617, 10, -3 }, { 45951, 10, -4 }, { 49675, 10, -4 }, { 54566, 10, -4 }, { -2199, 10, -4 }, { 12683, 10, -4 }, { 15585, 10, -4 }, { 8819, 10, -4 }, { 1596, 10, -3 }, { 1081, 10, -3 }, { -4465, 10, -4 }, { 9154, 10, -4 }, { 12279, 10, -4 }, { -3296, 10, -3 }, { -476, 10, -3 }, { 14529, 10, -4 }, { 19233, 10, -4 }, { 9037, 10, -4 }, { 25914, 10, -4 }, { 37591, 10, -4 }, { 35635, 10, -4 }, { 42717, 10, -4 }, { 3746, 10, -4 }, { -33174, 10, -4 }, { -15465, 10, -4 }, { 427, 10, -3 }, { -2034, 10, -4 }, { -37451, 10, -4 }, { 26033, 10, -4 }, { 32479, 10, -4 }, { -49177, 10, -4 }, { 49775, 10, -4 }, { 56383, 10, -4 }, { 65085, 10, -4 } }, z { { -11839, 10, -4 }, { -23419, 10, -4 }, { 16863, 10, -4 }, { 20085, 10, -4 }, { 2892, 10, -4 }, { 13444, 10, -4 }, { 13465, 10, -4 }, { 4903, 10, -4 }, { -14289, 10, -4 }, { -369, 10, -3 }, { -10963, 10, -4 }, { -3328, 10, -4 }, { -1337, 10, -3 }, { -4105, 10, -4 }, { -352, 10, -4 }, { 2861, 10, -4 }, { -2209, 10, -4 }, { 6071, 10, -4 }, { -2773, 10, -4 }, { 8893, 10, -4 }, { -607, 10, -4 }, { -3741, 10, -4 }, { 7576, 10, -4 }, { 9775, 10, -4 }, { 1528, 10, -4 }, { 3218, 10, -4 }, { -22231, 10, -4 }, { -7949, 10, -4 }, { -10124, 10, -4 }, { 8249, 10, -4 }, { 72, 10, -4 }, { -11365, 10, -4 }, { -6262, 10, -4 }, { 13281, 10, -4 }, { 1797, 10, -4 }, { 11859, 10, -4 }, { 375, 10, -4 }, { 5407, 10, -4 }, { -20949, 10, -4 }, { -17353, 10, -4 }, { 3451, 10, -4 }, { 6511, 10, -4 }, { 278, 10, -3 }, { -11381, 10, -4 }, { -13599, 10, -4 }, { 19265, 10, -4 }, { 10808, 10, -4 }, { -698, 10, -3 }, { -31518, 10, -4 }, { 2037, 10, -3 }, { -17095, 10, -4 }, { -27515, 10, -4 }, { -30369, 10, -4 }, { -227, 10, -3 }, { -1236, 10, -4 }, { -156, 10, -2 }, { -141, 10, -2 }, { 17256, 10, -4 }, { -16281, 10, -4 }, { -12098, 10, -4 }, { -539, 10, -4 }, { -729, 10, -3 }, { 18657, 10, -4 }, { -2191, 10, -4 }, { 2871, 10, -4 }, { 15846, 10, -4 }, { -4652, 10, -4 }, { 4314, 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 "039263A400000001" }, { 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 { 128782, 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 { 96556, 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 { "10290309 65 17181388417592949404", "10937287 8 17835522613972146233", "10940486 97 18121794841482225198", "1100329 8 18411141299393694657", "11513181 2 17193187869343505053", "11763715 3 18193579953935941119", "12107183 9 17759515569946620314", "12107698 1 18411414033863505326", "12166972 35 18041276685730404759", "12403260 363 18407758153321663486", "12788726 201 18410302431813042445", "13140716 1 18264219165062534850", "13642711 20 17764019573105393541", "140371 6 18409449184814408278", "14068700 675 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}, { 779, 10, -2 }, { -27, 10, -2 }, { -494, 10, -2 }, { -104, 10, -2 }, { -8, 10, 0 }, { 16, 10, -1 }, { 64, 10, -2 }, { 11, 10, -2 }, { -201, 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 { 1601693, 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 { 382, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 70, 142, 174, 38, 56, 99, 165, 47, 137, 20, 49, 130, 37, 169, 85, 11, 78, 150, 134, 95, 133, 121, 29, 40, 115, 103, 23, 25, 93, 74, 79, 58, 125, 120, 117, 43, 107, 153, 109, 9, 76, 42, 26, 139, 7, 113, 129, 166, 41, 108, 138, 39, 33, 65, 171, 116, 59, 156, 52, 62, 149, 17, 89, 100, 87, 112, 97, 92, 12, 161, 110, 6, 101, 83, 5, 105, 36, 35, 64, 151, 128, 146, 127, 141, 155, 3, 21, 77, 114, 32, 75, 63, 69, 102, 8, 157, 45, 118, 84, 61, 170, 152, 14, 19, 164, 104, 122, 15, 10, 148, 158, 48, 106, 132, 68, 46, 98, 124, 173, 86, 31, 80, 144, 154, 90, 66, 16, 168, 143, 119, 51, 175, 88, 60, 72, 57, 163, 147, 71, 34, 22, 82, 81, 55, 30, 140, 24, 162, 131, 135, 96, 54, 2, 27, 94, 167, 53, 18, 172, 4, 91, 28, 145, 44, 50, 111, 73, 136, 13, 123, 67, 126, 160, 159 } } } } }, 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 { "52", "1 -0.68", "10 -0.8", "12 0.4", "13 0.28", "14 0.27", "15 0.14", "16 0.28", "17 0.14", "18 -0.12", "19 0.12", "2 -0.68", "20 0.49", "21 0.45", "22 -0.14", "23 0.05", "24 0.14", "25 0.03", "26 0.57", "27 0.27", "28 0.27", "29 -0.15", "3 -0.68", "30 -0.14", "31 0.08", "32 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rings", "6 22 25 29 31 32 33 rings", "6 30 34 35 36 37 38 rings" } } }, count { heavy-atom 38, atom-chiral 8, atom-chiral-def 3, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 175 } } }