PC-Compounds ::= { { id { id cid 54669689 }, 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 }, element { s, s, s, o, o, o, 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, 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, 2, 2, 3, 3, 4, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 10, 14, 4, 5, 6, 11, 16, 22, 48, 12, 14, 18, 22, 26, 31, 45, 11, 12, 13, 17, 19, 24, 15, 20, 21, 18, 20, 19, 33, 23, 34, 35, 23, 36, 25, 37, 38, 39, 40, 27, 28, 29, 30, 29, 41, 30, 42, 43, 44, 32, 46, 47, 49, 50, 51 }, order { single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 36623, 10, -4 }, { 70582, 10, -4 }, { -26605, 10, -4 }, { 59796, 10, -4 }, { 71688, 10, -4 }, { 82278, 10, -4 }, { 29235, 10, -4 }, { -29762, 10, -4 }, { -92343, 10, -4 }, { 48987, 10, -4 }, { 62906, 10, -4 }, { 43087, 10, -4 }, { 70939, 10, -4 }, { 24811, 10, -4 }, { 10898, 10, -4 }, { -12395, 10, -4 }, { 51435, 10, -4 }, { -16098, 10, -4 }, { 65299, 10, -4 }, { 1059, 10, -4 }, { 7458, 10, -4 }, { -36194, 10, -4 }, { -5956, 10, -4 }, { 8584, 10, -3 }, { -50559, 10, -4 }, { -78312, 10, -4 }, { -56275, 10, -4 }, { -5872, 10, -3 }, { -70151, 10, -4 }, { -72597, 10, -4 }, { -101289, 10, -4 }, { -115664, 10, -4 }, { 47133, 10, -4 }, { 71547, 10, -4 }, { 3596, 10, -4 }, { 14701, 10, -4 }, { -8545, 10, -4 }, { 90186, 10, -4 }, { 89085, 10, -4 }, { 90201, 10, -4 }, { -50509, 10, -4 }, { -54497, 10, -4 }, { -7449, 10, -3 }, { -78575, 10, -4 }, { -96051, 10, -4 }, { -99827, 10, -4 }, { -99635, 10, -4 }, { 62404, 10, -4 }, { -122556, 10, -4 }, { -117882, 10, -4 }, { -117654, 10, -4 } }, y { { -9989, 10, -4 }, { -15143, 10, -4 }, { 13456, 10, -4 }, { -2615, 10, -3 }, { -16764, 10, -4 }, { -15628, 10, -4 }, { 14331, 10, -4 }, { -11766, 10, -4 }, { 4403, 10, -4 }, { 1965, 10, -4 }, { 434, 10, -4 }, { 14419, 10, -4 }, { 1178, 10, -3 }, { 2096, 10, -4 }, { -1748, 10, -4 }, { 394, 10, -3 }, { 25723, 10, -4 }, { -9357, 10, -4 }, { 24269, 10, -4 }, { 7952, 10, -4 }, { -15035, 10, -4 }, { -544, 10, -4 }, { -18959, 10, -4 }, { 10895, 10, -4 }, { 721, 10, -4 }, { 3162, 10, -4 }, { 1174, 10, -3 }, { -908, 10, -3 }, { 12962, 10, -4 }, { -7858, 10, -4 }, { -5264, 10, -4 }, { -964, 10, -4 }, { 35526, 10, -4 }, { 331, 10, -2 }, { 18365, 10, -4 }, { -22892, 10, -4 }, { -29352, 10, -4 }, { 7071, 10, -4 }, { 4968, 10, -4 }, { 20838, 10, -4 }, { 19572, 10, -4 }, { -17742, 10, -4 }, { 21566, 10, -4 }, { -1571, 10, -3 }, { 12557, 10, -4 }, { -15058, 10, -4 }, { -6317, 10, -4 }, { -35572, 10, -4 }, { -8324, 10, -4 }, { 16, 10, -4 }, { 8714, 10, -4 } }, z { { -1013, 10, -4 }, { -3813, 10, -4 }, { -2222, 10, -4 }, { 1521, 10, -4 }, { -18188, 10, -4 }, { 4745, 10, -4 }, { 3361, 10, -4 }, { 2149, 10, -4 }, { -294, 10, -3 }, { 213, 10, -4 }, { -839, 10, -4 }, { 2576, 10, -4 }, { 542, 10, -4 }, { 1632, 10, -4 }, { 1811, 10, -4 }, { -25, 10, -4 }, { 3933, 10, -4 }, { 2205, 10, -4 }, { 2898, 10, -4 }, { -259, 10, -4 }, { 4048, 10, -4 }, { -76, 10, -4 }, { 4269, 10, -4 }, { -46, 10, -3 }, { -809, 10, -4 }, { -2231, 10, -4 }, { -7171, 10, -4 }, { 484, 10, -3 }, { -7882, 10, -4 }, { 4131, 10, -4 }, { 2634, 10, -4 }, { 421, 10, -4 }, { 578, 10, -3 }, { 3999, 10, -4 }, { -2051, 10, -4 }, { 5992, 10, -4 }, { 6086, 10, -4 }, { 8823, 10, -4 }, { -9067, 10, -4 }, { -2052, 10, -4 }, { -11998, 10, -4 }, { 9875, 10, -4 }, { -12913, 10, -4 }, { 8659, 10, -4 }, { -7696, 10, -4 }, { -2066, 10, -4 }, { 1342, 10, -3 }, { 247, 10, -4 }, { 4677, 10, -4 }, { -1026, 10, -3 }, { 515, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0342317900000001" }, { 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 { 90321, 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 { 66172, 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 { "10 15 17967810566232474201", "10050765 1 18120088378113956561", "10299344 5 17847059991340399477", "10580692 12 18411982459810720680", "11135609 127 18268988864681585676", "11315181 36 18343866628924394697", "11719270 70 17775003475556015358", "12013929 94 18341332285083365243", "12082328 90 18272369746729793205", "12089408 11 17561363994334285237", "12522641 33 18131071528813927295", "13617811 41 16805326574612793038", "13811026 1 18334296465997873963", "14118638 360 15554180185611029423", "14251764 46 18410573989451699689", "14856354 85 16200430295699962797", "14933364 13 18408039623834796493", "150020 25 18333730204767111765", "15183329 4 16773800311357250472", "15247644 1 15841551877878622727", "15289351 153 18337663122877799841", "15301273 46 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software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63754, 10, -2 }, { 3495, 10, -2 }, { 213, 10, -2 }, { 78, 10, -2 }, { 5103, 10, -2 }, { 3, 10, -2 }, { 16, 10, -2 }, { 89, 10, -2 }, { 205, 10, -2 }, { -465, 10, -2 }, { -6, 10, -2 }, { -36, 10, -2 }, { -1, 10, -1 }, { 165, 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 { 1384321, 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 { 3513, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 2, 4, 3, 5 } } } } }, 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 { "42", "1 -0.08", "10 0.04", "11 -0.01", "12 0.23", "13 -0.14", "14 0.33", "15 0.05", "16 0.04", "17 -0.15", "18 0.23", "19 -0.15", "2 1.49", "20 -0.15", "21 -0.15", "22 0.33", "23 -0.15", "24 0.14", "25 0.05", "26 0.1", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.08", "30 -0.15", "31 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.68", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.4", "48 0.5", "5 -0.65", "6 -0.65", "7 -0.57", "8 -0.57", "9 -0.87" } }, { 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 { 5, 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 { "13", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 cation", "1 9 donor", "4 2 4 5 6 anion", "5 1 7 10 12 14 rings", "5 3 8 16 18 22 rings", "6 10 11 12 13 17 19 rings", "6 15 16 18 20 21 23 rings", "6 25 26 27 28 29 30 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }