PC-Compounds ::= { { id { id cid 71760346 }, 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 { o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 25, 25, 26, 26, 27, 27, 29, 29, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 23, 56, 24, 28, 32, 9, 30, 11, 12, 14, 15, 20, 24, 19, 22, 49, 24, 29, 55, 31, 11, 12, 15, 16, 35, 36, 37, 38, 14, 17, 18, 39, 40, 41, 42, 43, 19, 21, 18, 44, 45, 46, 47, 20, 23, 48, 22, 25, 26, 50, 51, 27, 52, 28, 53, 28, 54, 30, 31, 33, 34, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, order { single, single, double, 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, 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, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 6, top 19, bottom 23, 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, 64, 65 }, conformers { { x { { -9861, 10, -4 }, { -30406, 10, -4 }, { 61937, 10, -4 }, { -67771, 10, -4 }, { 18141, 10, -4 }, { -1342, 10, -3 }, { 1464, 10, -3 }, { -33641, 10, -4 }, { -65052, 10, -4 }, { 7734, 10, -4 }, { 1686, 10, -3 }, { 598, 10, -3 }, { 17432, 10, -4 }, { 15846, 10, -4 }, { -4925, 10, -4 }, { 14491, 10, -4 }, { 22261, 10, -4 }, { 31152, 10, -4 }, { 668, 10, -3 }, { -7895, 10, -4 }, { 27681, 10, -4 }, { 27477, 10, -4 }, { -1048, 10, -3 }, { -2626, 10, -3 }, { 39863, 10, -4 }, { 38797, 10, -4 }, { 51253, 10, -4 }, { 50711, 10, -4 }, { -46685, 10, -4 }, { -56758, 10, -4 }, { -52402, 10, -4 }, { 60732, 10, -4 }, { -57957, 10, -4 }, { -46157, 10, -4 }, { 11899, 10, -4 }, { 26285, 10, -4 }, { 6828, 10, -4 }, { -3365, 10, -4 }, { 9779, 10, -4 }, { 5976, 10, -4 }, { 23191, 10, -4 }, { -2453, 10, -4 }, { -10322, 10, -4 }, { 24924, 10, -4 }, { 179, 10, -2 }, { 32745, 10, -4 }, { 39771, 10, -4 }, { -12319, 10, -4 }, { 11601, 10, -4 }, { -20514, 10, -4 }, { -3195, 10, -4 }, { 4065, 10, -3 }, { 3772, 10, -3 }, { 60597, 10, -4 }, { -28841, 10, -4 }, { -11586, 10, -4 }, { 70585, 10, -4 }, { 53805, 10, -4 }, { 58127, 10, -4 }, { -54146, 10, -4 }, { -68467, 10, -4 }, { -52734, 10, -4 }, { -37008, 10, -4 }, { -4353, 10, -3 }, { -52828, 10, -4 } }, y { { 38095, 10, -4 }, { -13829, 10, -4 }, { 26369, 10, -4 }, { -809, 10, -4 }, { -27508, 10, -4 }, { 1874, 10, -4 }, { 24583, 10, -4 }, { 7125, 10, -4 }, { 8243, 10, -4 }, { -10362, 10, -4 }, { -21134, 10, -4 }, { -20547, 10, -4 }, { -48496, 10, -4 }, { -41881, 10, -4 }, { -7564, 10, -4 }, { 3005, 10, -4 }, { -62711, 10, -4 }, { -51467, 10, -4 }, { 14308, 10, -4 }, { 15547, 10, -4 }, { 63, 10, -2 }, { 20011, 10, -4 }, { 24639, 10, -4 }, { -2497, 10, -4 }, { -63, 10, -3 }, { 27017, 10, -4 }, { 6269, 10, -4 }, { 19888, 10, -4 }, { 5764, 10, -4 }, { -2202, 10, -4 }, { 12031, 10, -4 }, { 40322, 10, -4 }, { -11484, 10, -4 }, { 2173, 10, -3 }, { -27231, 10, -4 }, { -17613, 10, -4 }, { -16453, 10, -4 }, { -26295, 10, -4 }, { -45502, 10, -4 }, { -44373, 10, -4 }, { -46106, 10, -4 }, { -2877, 10, -4 }, { -16828, 10, -4 }, { -67867, 10, -4 }, { -69059, 10, -4 }, { -50264, 10, -4 }, { -49101, 10, -4 }, { 19976, 10, -4 }, { 34123, 10, -4 }, { 22951, 10, -4 }, { 23104, 10, -4 }, { -11253, 10, -4 }, { 376, 10, -2 }, { 835, 10, -4 }, { 15057, 10, -4 }, { 43701, 10, -4 }, { 43851, 10, -4 }, { 42257, 10, -4 }, { 45958, 10, -4 }, { -21394, 10, -4 }, { -1272, 10, -3 }, { -775, 10, -3 }, { 17572, 10, -4 }, { 30908, 10, -4 }, { 24455, 10, -4 } }, z { { -1619, 10, -3 }, { -9378, 10, -4 }, { 10901, 10, -4 }, { 8503, 10, -4 }, { -3404, 10, -4 }, { -10979, 10, -4 }, { -125, 10, -3 }, { 86, 10, -4 }, { 18691, 10, -4 }, { -10324, 10, -4 }, { -16681, 10, -4 }, { 1278, 10, -4 }, { 8984, 10, -4 }, { -4321, 10, -4 }, { -18573, 10, -4 }, { -6029, 10, -4 }, { 9847, 10, -4 }, { 14372, 10, -4 }, { -5478, 10, -4 }, { -8536, 10, -4 }, { -2031, 10, -4 }, { 893, 10, -4 }, { -20535, 10, -4 }, { -6822, 10, -4 }, { -429, 10, -4 }, { 5236, 10, -4 }, { 3907, 10, -4 }, { 6687, 10, -4 }, { 5456, 10, -4 }, { 689, 10, -4 }, { 16662, 10, -4 }, { 13586, 10, -4 }, { -1064, 10, -3 }, { 25819, 10, -4 }, { -24361, 10, -4 }, { -20989, 10, -4 }, { 11406, 10, -4 }, { 826, 10, -4 }, { 16059, 10, -4 }, { -8446, 10, -4 }, { -11309, 10, -4 }, { -28176, 10, -4 }, { -20788, 10, -4 }, { 704, 10, -4 }, { 17463, 10, -4 }, { 25017, 10, -4 }, { 8255, 10, -4 }, { 404, 10, -4 }, { 143, 10, -4 }, { -24591, 10, -4 }, { -28573, 10, -4 }, { -2491, 10, -4 }, { 7266, 10, -4 }, { 5096, 10, -4 }, { 4107, 10, -4 }, { -23945, 10, -4 }, { 16806, 10, -4 }, { 21848, 10, -4 }, { 4562, 10, -4 }, { -8016, 10, -4 }, { -13483, 10, -4 }, { -19497, 10, -4 }, { 30165, 10, -4 }, { 20459, 10, -4 }, { 34066, 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 "0446F9DA00000001" }, { 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 { 979685, 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 { 71231, 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 { "10074138 170 17905586050573543738", "10190108 129 18263379013846375932", "102385 1 18047746005826992860", "10674148 151 17918001594747526940", "10985338 8 16916515730926305645", "11070050 100 18201426000429456418", "11488393 25 18263352595365700114", "12107183 9 17766009298805340873", "12422481 6 18339355262730510964", "12988421 55 18267847536676631200", "13140716 1 18338233898356164324", "13540713 4 17824814551780828389", 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version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65132, 10, -2 }, { 1387, 10, -2 }, { 678, 10, -2 }, { 181, 10, -2 }, { 1481, 10, -2 }, { 1154, 10, -2 }, { 26, 10, -2 }, { -994, 10, -2 }, { 874, 10, -2 }, { -122, 10, -1 }, { 29, 10, -1 }, { 171, 10, -2 }, { -58, 10, -2 }, { -62, 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 { 1418798, 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, 28, 22, 25, 18, 38, 16, 23, 47, 8, 48, 31, 35, 12, 26, 37, 34, 50, 40, 51, 45, 44, 7, 20, 13, 14, 36, 24, 52, 4, 32, 11, 30, 42, 33, 15, 46, 41, 49, 9, 39, 21, 19, 10, 29, 3, 17, 5, 6, 43, 27, 2 } } } } }, 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 { "44", "1 -0.68", "10 0.16", "11 0.21", "12 0.21", "13 -0.19", "14 0.37", "15 0.3", "16 -0.16", "17 -0.2", "18 -0.2", "19 -0.33", "2 -0.57", "20 0.48", "22 -0.15", "23 0.28", "24 0.69", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "29 0.06", "3 -0.36", "30 -0.04", "31 0.11", "32 0.28", "33 0.18", "34 0.18", "39 0.1", "4 -0.02", "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", "6 -0.66", "7 0.03", "8 -0.49", "9 -0.41" } }, { 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 { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 7 cation", "1 7 donor", "1 8 donor", "1 9 acceptor", "4 5 10 11 12 rings", "5 4 9 29 30 31 rings", "5 7 16 19 21 22 rings", "6 21 22 25 26 27 28 rings", "6 6 10 15 16 19 20 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 } } }