PC-Compounds ::= { { id { id cid 60503693 }, 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 }, element { 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 30, 30, 30 }, aid2 { 12, 13, 17, 28, 7, 8, 11, 9, 10, 12, 13, 15, 41, 9, 31, 32, 10, 33, 34, 35, 36, 37, 38, 13, 39, 40, 14, 17, 18, 16, 42, 43, 19, 44, 45, 20, 22, 46, 21, 24, 23, 47, 25, 26, 23, 48, 50, 27, 49, 29, 51, 52, 53, 54, 29, 55, 30, 56, 57, 58, 59, 60, 61 }, order { double, 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, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -36426, 10, -4 }, { 30349, 10, -4 }, { -37276, 10, -4 }, { 10017, 10, -4 }, { -1656, 10, -3 }, { 41061, 10, -4 }, { 2259, 10, -4 }, { 1109, 10, -4 }, { -8022, 10, -4 }, { -9321, 10, -4 }, { 2011, 10, -3 }, { -30409, 10, -4 }, { 308, 10, -2 }, { -3868, 10, -3 }, { 52659, 10, -4 }, { 54057, 10, -4 }, { -41813, 10, -4 }, { -43401, 10, -4 }, { 4234, 10, -3 }, { -4967, 10, -3 }, { 32605, 10, -4 }, { -51256, 10, -4 }, { -54391, 10, -4 }, { 4133, 10, -3 }, { 21859, 10, -4 }, { 33474, 10, -4 }, { 30582, 10, -4 }, { -28976, 10, -4 }, { 20847, 10, -4 }, { -19256, 10, -4 }, { 8926, 10, -4 }, { -2834, 10, -4 }, { -4026, 10, -4 }, { 6752, 10, -4 }, { -3008, 10, -4 }, { -14044, 10, -4 }, { -16096, 10, -4 }, { -4445, 10, -4 }, { 15926, 10, -4 }, { 24895, 10, -4 }, { 4082, 10, -3 }, { 61403, 10, -4 }, { 52296, 10, -4 }, { 55825, 10, -4 }, { 63163, 10, -4 }, { -41013, 10, -4 }, { -52263, 10, -4 }, { -54932, 10, -4 }, { 48846, 10, -4 }, { -60522, 10, -4 }, { 1418, 10, -3 }, { 42273, 10, -4 }, { 33739, 10, -4 }, { 24741, 10, -4 }, { 29791, 10, -4 }, { -35281, 10, -4 }, { -23333, 10, -4 }, { 12469, 10, -4 }, { -1306, 10, -3 }, { -24637, 10, -4 }, { -1273, 10, -3 } }, y { { 14129, 10, -4 }, { 19127, 10, -4 }, { -17213, 10, -4 }, { 19758, 10, -4 }, { 10718, 10, -4 }, { 17353, 10, -4 }, { 25805, 10, -4 }, { 15559, 10, -4 }, { 15896, 10, -4 }, { 5515, 10, -4 }, { 29124, 10, -4 }, { 10371, 10, -4 }, { 21328, 10, -4 }, { 5026, 10, -4 }, { 10005, 10, -4 }, { -3552, 10, -4 }, { -8551, 10, -4 }, { 13724, 10, -4 }, { -12702, 10, -4 }, { -13431, 10, -4 }, { -14836, 10, -4 }, { 8844, 10, -4 }, { -4733, 10, -4 }, { -19068, 10, -4 }, { -23336, 10, -4 }, { -8132, 10, -4 }, { -27568, 10, -4 }, { -27922, 10, -4 }, { -29702, 10, -4 }, { -31536, 10, -4 }, { 28665, 10, -4 }, { 34896, 10, -4 }, { 24239, 10, -4 }, { 10708, 10, -4 }, { 728, 10, -3 }, { 20692, 10, -4 }, { 2979, 10, -4 }, { -3782, 10, -4 }, { 36771, 10, -4 }, { 34499, 10, -4 }, { 20126, 10, -4 }, { 16181, 10, -4 }, { 8813, 10, -4 }, { -2083, 10, -4 }, { -847, 10, -3 }, { 24322, 10, -4 }, { -23967, 10, -4 }, { 15617, 10, -4 }, { -17493, 10, -4 }, { -8528, 10, -4 }, { -25103, 10, -4 }, { -11602, 10, -4 }, { 2744, 10, -4 }, { -10469, 10, -4 }, { -32521, 10, -4 }, { -36555, 10, -4 }, { -25078, 10, -4 }, { -36308, 10, -4 }, { -22906, 10, -4 }, { -3449, 10, -3 }, { -39756, 10, -4 } }, z { { 20868, 10, -4 }, { -21048, 10, -4 }, { 8799, 10, -4 }, { 3339, 10, -4 }, { 9027, 10, -4 }, { -518, 10, -4 }, { 14266, 10, -4 }, { -7573, 10, -4 }, { 19695, 10, -4 }, { -2625, 10, -4 }, { -1586, 10, -4 }, { 10818, 10, -4 }, { -8965, 10, -4 }, { -83, 10, -4 }, { -5043, 10, -4 }, { 1837, 10, -4 }, { -695, 10, -4 }, { -9912, 10, -4 }, { -755, 10, -4 }, { -11137, 10, -4 }, { 9003, 10, -4 }, { -20354, 10, -4 }, { -20967, 10, -4 }, { -13125, 10, -4 }, { 6392, 10, -4 }, { 2232, 10, -3 }, { -15737, 10, -4 }, { 4352, 10, -4 }, { -5979, 10, -4 }, { 15382, 10, -4 }, { 2249, 10, -3 }, { 10802, 10, -4 }, { -11922, 10, -4 }, { -15608, 10, -4 }, { 2428, 10, -3 }, { 2748, 10, -3 }, { -10807, 10, -4 }, { 551, 10, -4 }, { -8245, 10, -4 }, { 6703, 10, -4 }, { 9247, 10, -4 }, { -272, 10, -3 }, { -15926, 10, -4 }, { 12539, 10, -4 }, { -1838, 10, -4 }, { -9543, 10, -4 }, { -11708, 10, -4 }, { -28008, 10, -4 }, { -20815, 10, -4 }, { -29089, 10, -4 }, { 13876, 10, -4 }, { 27834, 10, -4 }, { 21362, 10, -4 }, { 28523, 10, -4 }, { -2537, 10, -3 }, { 1966, 10, -4 }, { -4618, 10, -4 }, { -8014, 10, -4 }, { 18037, 10, -4 }, { 24449, 10, -4 }, { 12311, 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 "039B368D00000003" }, { 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 { 77676, 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 { 40597, 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 { "11513181 2 17702959015000558230", "12553582 1 18264217906479050058", "12596602 18 15339111377232363954", "13583140 156 18267302213037079525", "13761468 95 15103557087266205959", "14117953 113 17973992960606024190", "14251757 17 17896024469339859781", "15119646 104 18272370863104421845", "15183329 4 18188478095988373085", "17349148 13 18202566180939286909", "17492 54 18188504544713181028", "20775530 9 17764882290512507902", "21315764 371 16702006613063722630", "21703447 108 17631155550157257097", "23559900 14 18338506551776504169", "339767 52 18341043056307979198", "4098825 35 18336256882957519197", "445580 102 18123485022371355090", "460360 51 18114188531562479963", "46194498 28 17677900213312033469", "463206 1 18337403698532212280", "59682541 52 18263903515701119581" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58483, 10, -2 }, { 1264, 10, -2 }, { 386, 10, -2 }, { 202, 10, -2 }, { 367, 10, -2 }, { 116, 10, -2 }, { 14, 10, -2 }, { 213, 10, -2 }, { -494, 10, -2 }, { -186, 10, -2 }, { 26, 10, -2 }, { 96, 10, -2 }, { -11, 10, -2 }, { -3, 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 { 1223053, 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 { 3304, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 171, 37, 152, 135, 84, 74, 163, 86, 122, 13, 174, 144, 53, 71, 62, 63, 48, 29, 102, 149, 19, 159, 94, 55, 131, 59, 42, 162, 58, 89, 123, 113, 126, 136, 147, 143, 44, 175, 39, 25, 78, 150, 137, 168, 169, 127, 56, 141, 157, 155, 64, 73, 161, 109, 130, 142, 119, 146, 69, 170, 158, 101, 172, 72, 35, 114, 93, 133, 132, 20, 70, 52, 139, 46, 76, 18, 134, 34, 106, 31, 95, 151, 98, 90, 11, 47, 125, 121, 65, 45, 124, 32, 153, 80, 87, 27, 165, 17, 104, 166, 61, 68, 129, 54, 167, 173, 85, 22, 105, 57, 23, 91, 108, 118, 117, 103, 83, 81, 112, 75, 49, 154, 92, 110, 67, 82, 145, 50, 26, 8, 51, 21, 79, 12, 88, 40, 120, 6, 156, 2, 148, 140, 164, 96, 15, 107, 66, 38, 115, 160, 99, 128, 60, 138, 116, 14, 43, 4, 77, 16, 28, 10, 7, 111, 1, 9, 24, 97, 100, 5, 30, 36, 41, 33 } } } } }, 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 { "38", "1 -0.57", "10 0.3", "11 0.33", "12 0.54", "13 0.57", "14 0.09", "15 0.3", "16 0.14", "17 0.08", "18 -0.15", "19 -0.14", "2 -0.57", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.14", "27 -0.15", "28 0.28", "29 -0.15", "3 -0.36", "4 -0.81", "41 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "55 0.15", "58 0.15", "6 -0.73", "7 0.27", "8 0.27", "9 0.3" } }, { 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 { 112, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 donor", "6 14 17 18 20 22 23 rings", "6 19 21 24 25 27 29 rings", "6 4 5 7 8 9 10 rings" } } }, count { heavy-atom 30, 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 2 } } }