PC-Compounds ::= { { id { id cid 67602414 }, 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 }, element { f, f, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29 }, aid2 { 26, 27, 8, 20, 9, 21, 10, 47, 11, 48, 14, 15, 46, 10, 12, 30, 11, 13, 31, 14, 32, 15, 33, 16, 34, 35, 17, 36, 37, 38, 39, 40, 41, 18, 42, 43, 19, 44, 45, 20, 22, 21, 23, 24, 25, 26, 49, 27, 50, 28, 51, 29, 52, 28, 29, 53, 54 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 10, bottom 12, below 30, parity any, type tetrahedral }, tetrahedral { center 9, above 4, top 11, bottom 13, below 31, parity any, type tetrahedral }, tetrahedral { center 10, above 5, top 8, bottom 14, below 32, parity any, type tetrahedral }, tetrahedral { center 11, above 6, top 9, bottom 15, below 33, 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 }, conformers { { x { { 56586, 10, -4 }, { -38105, 10, -4 }, { 35209, 10, -4 }, { -29875, 10, -4 }, { 28432, 10, -4 }, { -42347, 10, -4 }, { -5346, 10, -4 }, { 21581, 10, -4 }, { -29336, 10, -4 }, { 19016, 10, -4 }, { -29652, 10, -4 }, { 18979, 10, -4 }, { -41013, 10, -4 }, { 4889, 10, -4 }, { -18657, 10, -4 }, { 21117, 10, -4 }, { -40006, 10, -4 }, { 33795, 10, -4 }, { -37018, 10, -4 }, { 39976, 10, -4 }, { -32083, 10, -4 }, { 39447, 10, -4 }, { -3892, 10, -3 }, { 51844, 10, -4 }, { -29481, 10, -4 }, { 5123, 10, -3 }, { -36193, 10, -4 }, { 57444, 10, -4 }, { -31514, 10, -4 }, { 15194, 10, -4 }, { -19922, 10, -4 }, { 2098, 10, -3 }, { -2889, 10, -3 }, { 8803, 10, -4 }, { 25938, 10, -4 }, { -4106, 10, -3 }, { -50569, 10, -4 }, { 3248, 10, -4 }, { 4195, 10, -4 }, { -19586, 10, -4 }, { -20332, 10, -4 }, { 21476, 10, -4 }, { 12723, 10, -4 }, { -49398, 10, -4 }, { -31948, 10, -4 }, { -4645, 10, -4 }, { 37332, 10, -4 }, { -42667, 10, -4 }, { 34723, 10, -4 }, { -42595, 10, -4 }, { 56745, 10, -4 }, { -25798, 10, -4 }, { 66637, 10, -4 }, { -29432, 10, -4 } }, y { { -36205, 10, -4 }, { -47723, 10, -4 }, { 1444, 10, -3 }, { 6623, 10, -4 }, { 35502, 10, -4 }, { 31225, 10, -4 }, { 29458, 10, -4 }, { 1587, 10, -3 }, { 12956, 10, -4 }, { 30758, 10, -4 }, { 28008, 10, -4 }, { 8126, 10, -4 }, { 8592, 10, -4 }, { 33791, 10, -4 }, { 32832, 10, -4 }, { -6734, 10, -4 }, { -6392, 10, -4 }, { -8951, 10, -4 }, { -1371, 10, -3 }, { 1581, 10, -4 }, { -691, 10, -3 }, { -21755, 10, -4 }, { -27571, 10, -4 }, { -602, 10, -4 }, { -13827, 10, -4 }, { -23938, 10, -4 }, { -34479, 10, -4 }, { -1336, 10, -3 }, { -27605, 10, -4 }, { 12085, 10, -4 }, { 10118, 10, -4 }, { 36211, 10, -4 }, { 33262, 10, -4 }, { 9396, 10, -4 }, { 1135, 10, -3 }, { 14001, 10, -4 }, { 1058, 10, -3 }, { 29678, 10, -4 }, { 44676, 10, -4 }, { 43717, 10, -4 }, { 28689, 10, -4 }, { -1207, 10, -3 }, { -1075, 10, -3 }, { -9969, 10, -4 }, { -8414, 10, -4 }, { 19375, 10, -4 }, { 33576, 10, -4 }, { 4087, 10, -3 }, { -30094, 10, -4 }, { -33058, 10, -4 }, { 7587, 10, -4 }, { -8547, 10, -4 }, { -1506, 10, -3 }, { -32982, 10, -4 } }, z { { 5034, 10, -4 }, { -5797, 10, -4 }, { 3656, 10, -4 }, { -4161, 10, -4 }, { -12254, 10, -4 }, { 683, 10, -4 }, { 1729, 10, -4 }, { -634, 10, -4 }, { 8715, 10, -4 }, { -2635, 10, -4 }, { 6361, 10, -4 }, { -13542, 10, -4 }, { 17546, 10, -4 }, { -7683, 10, -4 }, { -3132, 10, -4 }, { -10959, 10, -4 }, { 20098, 10, -4 }, { -322, 10, -3 }, { 733, 10, -3 }, { 3648, 10, -4 }, { -3883, 10, -4 }, { -2595, 10, -4 }, { 6613, 10, -4 }, { 10692, 10, -4 }, { -1574, 10, -3 }, { 4551, 10, -4 }, { -5199, 10, -4 }, { 11156, 10, -4 }, { -16378, 10, -4 }, { 7452, 10, -4 }, { 13594, 10, -4 }, { 6678, 10, -4 }, { 1596, 10, -3 }, { -17331, 10, -4 }, { -21396, 10, -4 }, { 27074, 10, -4 }, { 12521, 10, -4 }, { -17709, 10, -4 }, { -9006, 10, -4 }, { -4221, 10, -4 }, { -1316, 10, -3 }, { -20527, 10, -4 }, { -5152, 10, -4 }, { 24473, 10, -4 }, { 27258, 10, -4 }, { 2932, 10, -4 }, { -8837, 10, -4 }, { -505, 10, -4 }, { -7726, 10, -4 }, { 15248, 10, -4 }, { 15893, 10, -4 }, { -24498, 10, -4 }, { 1668, 10, -3 }, { -2558, 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 "040787EE00000002" }, { 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 { 703438, 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 { 60965, 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 { "10254770 206 18046609136441593219", "10462674 125 16336899612738510678", "10483366 6 18268689673053749157", "10928967 22 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TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3051, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 20, 15, 8, 25, 19, 57, 26, 13, 17, 6, 30, 4, 39, 49, 32, 78, 7, 3, 62, 41, 16, 77, 22, 76, 37, 42, 44, 21, 58, 53, 71, 73, 14, 54, 68, 47, 46, 55, 11, 74, 23, 35, 31, 63, 38, 69, 70, 64, 1, 29, 52, 66, 10, 12, 61, 34, 60, 51, 65, 40, 36, 56, 33, 9, 67, 24, 43, 45, 5, 28, 48, 27, 75, 50, 72, 18, 59 } } } } }, 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 { "36", "1 -0.19", "10 0.28", "11 0.28", "14 0.27", "15 0.27", "16 0.14", "17 0.14", "18 -0.14", "19 -0.14", "2 -0.19", "20 0.08", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.19", "27 0.19", "28 -0.15", "29 -0.15", "3 -0.36", "4 -0.36", "46 0.36", "47 0.4", "48 0.4", "49 0.15", "5 -0.68", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.68", "7 -0.9", "8 0.28", "9 0.28" } }, { 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 { 76, 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 { "12", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 cation", "1 7 donor", "6 18 20 22 24 26 28 rings", "6 19 21 23 25 27 29 rings", "6 3 8 12 16 18 20 rings", "6 4 9 13 17 19 21 rings" } } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 1, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }