PC-Compounds ::= { { id { id cid 67927889 }, 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 }, element { s, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 29, 29, 29, 30, 31, 31, 31 }, aid2 { 15, 16, 28, 6, 7, 8, 11, 13, 14, 24, 28, 62, 9, 32, 33, 10, 34, 35, 11, 36, 37, 10, 38, 39, 40, 41, 12, 42, 43, 44, 45, 15, 17, 16, 18, 22, 23, 20, 46, 27, 47, 21, 26, 29, 48, 25, 28, 24, 49, 50, 25, 51, 30, 52, 53, 54, 55, 31, 56, 57, 30, 58, 59, 60, 61, 63, 64, 65, 66 }, order { 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, single, double, single, single, double, single, double, double, 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 } }, stereo { tetrahedral { center 11, above 4, top 8, bottom 12, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 21, top 26, bottom 29, 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, 66 }, conformers { { x { { -39489, 10, -4 }, { 24821, 10, -4 }, { 6135, 10, -4 }, { -19407, 10, -4 }, { 28258, 10, -4 }, { -24, 10, -2 }, { 18674, 10, -4 }, { 7, 10, -3 }, { 7167, 10, -4 }, { 2102, 10, -3 }, { -10469, 10, -4 }, { -4453, 10, -4 }, { -1371, 10, -3 }, { -32902, 10, -4 }, { -21805, 10, -4 }, { -42899, 10, -4 }, { 185, 10, -4 }, { -36898, 10, -4 }, { 43909, 10, -4 }, { 5789, 10, -4 }, { 47634, 10, -4 }, { -16109, 10, -4 }, { -56257, 10, -4 }, { 42673, 10, -4 }, { -2364, 10, -4 }, { 48788, 10, -4 }, { -5018, 10, -3 }, { 20161, 10, -4 }, { 4885, 10, -3 }, { -59875, 10, -4 }, { 45081, 10, -4 }, { -6411, 10, -4 }, { -10762, 10, -4 }, { 26936, 10, -4 }, { 17713, 10, -4 }, { 9002, 10, -4 }, { -3696, 10, -4 }, { 6805, 10, -4 }, { 4694, 10, -4 }, { 25929, 10, -4 }, { 27371, 10, -4 }, { -16179, 10, -4 }, { 2272, 10, -4 }, { -11954, 10, -4 }, { 1401, 10, -4 }, { 6621, 10, -4 }, { -29978, 10, -4 }, { 32943, 10, -4 }, { 58556, 10, -4 }, { 43668, 10, -4 }, { -22345, 10, -4 }, { -64005, 10, -4 }, { 46653, 10, -4 }, { 46194, 10, -4 }, { 1749, 10, -4 }, { 59691, 10, -4 }, { 44639, 10, -4 }, { -52903, 10, -4 }, { 59782, 10, -4 }, { 45649, 10, -4 }, { 44802, 10, -4 }, { 24133, 10, -4 }, { -70211, 10, -4 }, { 47842, 10, -4 }, { 50337, 10, -4 }, { 34306, 10, -4 } }, y { { 18799, 10, -4 }, { 38214, 10, -4 }, { -25977, 10, -4 }, { -1592, 10, -4 }, { 15288, 10, -4 }, { -34918, 10, -4 }, { -25186, 10, -4 }, { -12912, 10, -4 }, { -45994, 10, -4 }, { -39608, 10, -4 }, { -13092, 10, -4 }, { -12382, 10, -4 }, { 10325, 10, -4 }, { -3072, 10, -4 }, { 20432, 10, -4 }, { 5707, 10, -4 }, { 12793, 10, -4 }, { -13095, 10, -4 }, { 2737, 10, -4 }, { 24591, 10, -4 }, { 15446, 10, -4 }, { 32263, 10, -4 }, { 4237, 10, -4 }, { 1573, 10, -3 }, { 34322, 10, -4 }, { -1043, 10, -3 }, { -1448, 10, -3 }, { 26703, 10, -4 }, { 407, 10, -3 }, { -5826, 10, -4 }, { -23094, 10, -4 }, { -29987, 10, -4 }, { -38965, 10, -4 }, { -21458, 10, -4 }, { -1881, 10, -3 }, { -7596, 10, -4 }, { -913, 10, -3 }, { -54336, 10, -4 }, { -49916, 10, -4 }, { -40173, 10, -4 }, { -44815, 10, -4 }, { -22392, 10, -4 }, { -3956, 10, -4 }, { -11696, 10, -4 }, { -21445, 10, -4 }, { 7498, 10, -4 }, { -2036, 10, -3 }, { 2256, 10, -4 }, { 16517, 10, -4 }, { 24222, 10, -4 }, { 40017, 10, -4 }, { 10939, 10, -4 }, { 7357, 10, -4 }, { 24927, 10, -4 }, { 43555, 10, -4 }, { -10092, 10, -4 }, { -11321, 10, -4 }, { -22366, 10, -4 }, { 364, 10, -3 }, { 13605, 10, -4 }, { -3845, 10, -4 }, { 6104, 10, -4 }, { -6879, 10, -4 }, { -3192, 10, -3 }, { -23741, 10, -4 }, { -23516, 10, -4 } }, z { { -9892, 10, -4 }, { -5964, 10, -4 }, { -9083, 10, -4 }, { 2252, 10, -4 }, { -6501, 10, -4 }, { -16904, 10, -4 }, { -16572, 10, -4 }, { -7006, 10, -4 }, { -21067, 10, -4 }, { -20815, 10, -4 }, { 4137, 10, -4 }, { 18154, 10, -4 }, { -2905, 10, -4 }, { 634, 10, -3 }, { -8456, 10, -4 }, { 1704, 10, -4 }, { -2412, 10, -4 }, { 1545, 10, -3 }, { 16806, 10, -4 }, { -7384, 10, -4 }, { 888, 10, -3 }, { -13491, 10, -4 }, { 5848, 10, -4 }, { -556, 10, -3 }, { -1296, 10, -3 }, { 1044, 10, -3 }, { 19572, 10, -4 }, { -6642, 10, -4 }, { 31258, 10, -4 }, { 14741, 10, -4 }, { 18033, 10, -4 }, { -25852, 10, -4 }, { -11124, 10, -4 }, { -10469, 10, -4 }, { -25456, 10, -4 }, { -4071, 10, -4 }, { -16602, 10, -4 }, { -13963, 10, -4 }, { -30984, 10, -4 }, { -30583, 10, -4 }, { -13551, 10, -4 }, { 3146, 10, -4 }, { 1982, 10, -3 }, { 26072, 10, -4 }, { 20092, 10, -4 }, { 447, 10, -3 }, { 19571, 10, -4 }, { 17282, 10, -4 }, { 8789, 10, -4 }, { 14149, 10, -4 }, { -17896, 10, -4 }, { 2177, 10, -4 }, { -11363, 10, -4 }, { -10369, 10, -4 }, { -16944, 10, -4 }, { 9279, 10, -4 }, { 355, 10, -4 }, { 26528, 10, -4 }, { 31747, 10, -4 }, { 35602, 10, -4 }, { 37637, 10, -4 }, { -7605, 10, -4 }, { 17887, 10, -4 }, { 12169, 10, -4 }, { 27603, 10, -4 }, { 1991, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040C7F5100000001" }, { 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 { 1098145, 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 { 50777, 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 { "10305334 12 17391045081108554880", "12422481 6 18410853248388868195", "12839892 36 18269844279794191991", "131258 38 17240472625000244970", "13140716 1 17108201624992047333", "14395042 24 17981871253815133727", "14840074 17 18411978100313277326", "150020 26 18125424329724489194", "15064986 96 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10, -2 }, { 174, 10, -2 }, { 223, 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 { 1297166, 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 { 3532, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 95, 8, 96, 102, 19, 41, 13, 97, 101, 22, 18, 82, 27, 65, 44, 91, 99, 75, 89, 57, 104, 7, 14, 85, 49, 35, 103, 92, 78, 100, 63, 25, 105, 88, 90, 73, 43, 29, 94, 93, 20, 66, 71, 83, 68, 51, 59, 79, 98, 16, 50, 38, 86, 42, 40, 2, 55, 69, 76, 17, 32, 26, 56, 31, 77, 48, 72, 21, 54, 24, 64, 53, 34, 36, 60, 39, 87, 74, 5, 46, 30, 81, 12, 47, 37, 10, 52, 84, 61, 80, 58, 45, 9, 62, 67, 3, 15, 28, 23, 6, 11, 70, 4, 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 { "31", "1 -0.2", "11 0.37", "13 0.1", "14 0.1", "15 0.1", "16 0.1", "17 -0.15", "18 -0.15", "2 -0.57", "20 0.09", "22 -0.15", "23 -0.15", "24 0.3", "25 -0.15", "27 -0.15", "28 0.54", "3 -0.81", "30 -0.15", "4 -0.57", "46 0.15", "47 0.15", "5 -0.73", "51 0.15", "52 0.15", "55 0.15", "58 0.15", "6 0.27", "62 0.37", "63 0.15", "7 0.27", "8 0.27" } }, { 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 { 104, 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 2 acceptor", "1 29 hydrophobe", "1 3 cation", "1 31 hydrophobe", "1 4 cation", "1 5 donor", "5 3 6 7 9 10 rings", "6 1 4 13 14 15 16 rings", "6 13 15 17 20 22 25 rings", "6 14 16 18 23 27 30 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 2 } } }