PC-Compounds ::= { { id { id cid 51750913 }, 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 }, element { o, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31 }, aid2 { 11, 16, 17, 23, 31, 9, 11, 15, 8, 17, 38, 14, 16, 41, 10, 11, 32, 13, 16, 33, 12, 34, 35, 17, 36, 37, 18, 19, 20, 21, 22, 23, 39, 40, 24, 27, 25, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 28, 26, 52, 26, 53, 29, 54, 55, 56, 30, 57, 58, 59, 60, 31, 61, 62 }, order { double, 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, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 6, top 10, bottom 11, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 16, bottom 13, below 33, parity counterclockwise, 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 }, conformers { { x { { 8095, 10, -4 }, { -6369, 10, -4 }, { 42927, 10, -4 }, { 5089, 10, -4 }, { 7578, 10, -4 }, { 33935, 10, -4 }, { -26712, 10, -4 }, { 28844, 10, -4 }, { -6752, 10, -4 }, { 34524, 10, -4 }, { 13931, 10, -4 }, { 3651, 10, -3 }, { -12116, 10, -4 }, { -35109, 10, -4 }, { 15119, 10, -4 }, { -12967, 10, -4 }, { 38482, 10, -4 }, { -12759, 10, -4 }, { -16469, 10, -4 }, { -33593, 10, -4 }, { -30763, 10, -4 }, { -49734, 10, -4 }, { 16613, 10, -4 }, { -17756, 10, -4 }, { -21463, 10, -4 }, { -22107, 10, -4 }, { -8157, 10, -4 }, { 27536, 10, -4 }, { -27442, 10, -4 }, { 22394, 10, -4 }, { 8694, 10, -4 }, { 32729, 10, -4 }, { -962, 10, -3 }, { 28306, 10, -4 }, { 44335, 10, -4 }, { 27661, 10, -4 }, { 45263, 10, -4 }, { 33907, 10, -4 }, { 9865, 10, -4 }, { 24904, 10, -4 }, { -31185, 10, -4 }, { -16241, 10, -4 }, { -23534, 10, -4 }, { -35862, 10, -4 }, { -40491, 10, -4 }, { -20736, 10, -4 }, { -30794, 10, -4 }, { -37598, 10, -4 }, { -53031, 10, -4 }, { -51089, 10, -4 }, { -56398, 10, -4 }, { -18248, 10, -4 }, { -24818, 10, -4 }, { -12789, 10, -4 }, { -10937, 10, -4 }, { 274, 10, -3 }, { 37915, 10, -4 }, { -19255, 10, -4 }, { -32668, 10, -4 }, { -3465, 10, -3 }, { 27972, 10, -4 }, { 542, 10, -4 } }, y { { 8116, 10, -4 }, { -15663, 10, -4 }, { 33982, 10, -4 }, { -31296, 10, -4 }, { -2952, 10, -4 }, { 13265, 10, -4 }, { -11888, 10, -4 }, { 1557, 10, -4 }, { -2667, 10, -4 }, { 2522, 10, -4 }, { 26, 10, -2 }, { 1751, 10, -3 }, { 11458, 10, -4 }, { -18826, 10, -4 }, { -9375, 10, -4 }, { -10905, 10, -4 }, { 22935, 10, -4 }, { 18704, 10, -4 }, { 17234, 10, -4 }, { -12236, 10, -4 }, { -33499, 10, -4 }, { -17976, 10, -4 }, { -2415, 10, -3 }, { 31728, 10, -4 }, { 30259, 10, -4 }, { 37505, 10, -4 }, { 12729, 10, -4 }, { -32401, 10, -4 }, { 51432, 10, -4 }, { -45454, 10, -4 }, { -4425, 10, -3 }, { -7464, 10, -4 }, { -7989, 10, -4 }, { -2082, 10, -4 }, { -2396, 10, -4 }, { 22184, 10, -4 }, { 19522, 10, -4 }, { 14617, 10, -4 }, { -7918, 10, -4 }, { -4756, 10, -4 }, { -7743, 10, -4 }, { 12014, 10, -4 }, { -1326, 10, -3 }, { -1521, 10, -4 }, { -16736, 10, -4 }, { -34799, 10, -4 }, { -38147, 10, -4 }, { -39244, 10, -4 }, { -7548, 10, -4 }, { -22541, 10, -4 }, { -23108, 10, -4 }, { 37432, 10, -4 }, { 34653, 10, -4 }, { 3013, 10, -4 }, { 1909, 10, -3 }, { 11912, 10, -4 }, { -2941, 10, -3 }, { 58586, 10, -4 }, { 53667, 10, -4 }, { 52902, 10, -4 }, { -54596, 10, -4 }, { -51274, 10, -4 } }, z { { 15488, 10, -4 }, { 13701, 10, -4 }, { 6036, 10, -4 }, { -12805, 10, -4 }, { -5128, 10, -4 }, { -148, 10, -4 }, { 3162, 10, -4 }, { 6416, 10, -4 }, { -6732, 10, -4 }, { 20447, 10, -4 }, { 6121, 10, -4 }, { 22696, 10, -4 }, { -6955, 10, -4 }, { 12757, 10, -4 }, { -15925, 10, -4 }, { 4483, 10, -4 }, { 8753, 10, -4 }, { -18857, 10, -4 }, { 4971, 10, -4 }, { 26516, 10, -4 }, { 13528, 10, -4 }, { 8241, 10, -4 }, { -13717, 10, -4 }, { -1883, 10, -3 }, { 4999, 10, -4 }, { -6903, 10, -4 }, { -31747, 10, -4 }, { -12359, 10, -4 }, { -687, 10, -3 }, { -10494, 10, -4 }, { -10845, 10, -4 }, { 1728, 10, -4 }, { -15873, 10, -4 }, { 28187, 10, -4 }, { 20773, 10, -4 }, { 27115, 10, -4 }, { 28922, 10, -4 }, { -1021, 10, -3 }, { -25415, 10, -4 }, { -17374, 10, -4 }, { -4967, 10, -4 }, { 14483, 10, -4 }, { 30692, 10, -4 }, { 26026, 10, -4 }, { 33753, 10, -4 }, { 17709, 10, -4 }, { 3597, 10, -4 }, { 1989, 10, -3 }, { 7477, 10, -4 }, { -1634, 10, -4 }, { 15261, 10, -4 }, { -28076, 10, -4 }, { 14356, 10, -4 }, { -3367, 10, -3 }, { -40235, 10, -4 }, { -31895, 10, -4 }, { -12676, 10, -4 }, { -5614, 10, -4 }, { -16233, 10, -4 }, { 1245, 10, -4 }, { -9071, 10, -4 }, { -99, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0315A80100000001" }, { 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 { 886643, 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 { 50751, 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 { "10165383 225 17986406696471493736", "11297750 10 18265347105190353203", "11578080 2 18122087320143951364", "11763715 3 16443064972128979492", "12058002 1 18115008724250368245", "12788726 201 17968106355781638689", "13149001 5 17835240047651794423", "133893 2 17559940035986163190", "13757389 114 17694237955172834492", "140371 6 18191604123599531659", "14725015 67 18263093119592236507", "14856354 85 17386825268041824312", "14955137 171 17687205478606270086", "15420108 30 17474679819764979117", "15439362 3 17909538464232332584", "15775530 1 18338798884055745759", "17980427 23 17906176501176576971", "20600515 1 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-2 }, { 283, 10, -2 }, { 4, 10, -2 }, { -7, 10, -2 }, { 559, 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 { 1277079, 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 { 336, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 101, 86, 42, 38, 116, 118, 61, 46, 68, 94, 64, 100, 69, 27, 125, 112, 22, 74, 88, 122, 43, 84, 96, 57, 51, 19, 130, 60, 76, 83, 71, 18, 52, 70, 127, 31, 80, 63, 56, 58, 50, 87, 37, 103, 82, 39, 129, 33, 92, 14, 121, 99, 102, 32, 90, 2, 16, 21, 113, 95, 53, 24, 123, 104, 49, 3, 132, 72, 110, 41, 44, 119, 126, 8, 114, 73, 4, 15, 128, 23, 107, 131, 106, 78, 79, 40, 47, 59, 124, 98, 34, 20, 109, 115, 55, 25, 89, 62, 85, 81, 17, 10, 66, 65, 6, 28, 11, 75, 54, 45, 111, 35, 108, 120, 91, 93, 105, 36, 26, 7, 117, 29, 9, 97, 12, 77, 13, 48, 67, 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 { "35", "1 -0.57", "11 0.57", "12 0.06", "13 -0.14", "14 0.3", "15 0.48", "16 0.57", "17 0.57", "18 -0.14", "19 -0.15", "2 -0.57", "23 -0.04", "24 -0.15", "25 -0.15", "26 -0.14", "27 0.14", "28 -0.15", "29 0.14", "3 -0.57", "30 -0.15", "31 -0.01", "38 0.37", "4 -0.28", "41 0.37", "42 0.15", "5 -0.66", "52 0.15", "53 0.15", "57 0.15", "6 -0.73", "61 0.15", "62 0.15", "7 -0.73", "8 0.36", "9 0.5" } }, { 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 { 98, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "4 14 20 21 22 hydrophobe", "5 4 23 28 30 31 rings", "5 6 8 10 12 17 rings", "6 13 18 19 24 25 26 rings" } } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }