PC-Compounds ::= { { id { id cid 71298178 }, 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, 67, 68, 69, 70, 71, 72 }, element { o, o, o, o, o, o, o, o, o, o, o, o, 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, 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, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 37 }, aid2 { 19, 22, 22, 23, 18, 26, 27, 29, 26, 32, 20, 58, 21, 59, 25, 62, 28, 63, 29, 64, 30, 65, 31, 66, 33, 67, 34, 68, 35, 69, 36, 24, 36, 55, 20, 23, 38, 24, 25, 39, 21, 40, 22, 41, 42, 33, 43, 29, 44, 27, 45, 28, 46, 34, 47, 30, 48, 49, 31, 50, 32, 51, 35, 52, 53, 54, 56, 57, 60, 61, 37, 70, 71, 72 }, 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, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 3, top 23, bottom 20, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 1, top 25, bottom 24, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 6, top 18, bottom 21, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 7, top 22, bottom 20, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 1, top 21, bottom 2, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 2, top 18, bottom 33, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 17, top 29, bottom 19, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 8, top 27, bottom 19, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 3, top 28, bottom 5, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 4, top 25, bottom 34, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 28, above 9, top 26, bottom 30, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 4, top 10, bottom 24, below 49, parity any, type tetrahedral }, tetrahedral { center 30, above 11, top 31, bottom 28, below 50, parity counterclockwise, type tetrahedral }, tetrahedral { center 31, above 12, top 32, bottom 30, below 51, parity counterclockwise, type tetrahedral }, tetrahedral { center 32, above 5, top 31, bottom 35, below 52, 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, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 22011, 10, -4 }, { 3576, 10, -4 }, { -22484, 10, -4 }, { 53427, 10, -4 }, { -40455, 10, -4 }, { -17797, 10, -4 }, { 11033, 10, -4 }, { 33356, 10, -4 }, { -392, 10, -2 }, { 51565, 10, -4 }, { -61034, 10, -4 }, { -55082, 10, -4 }, { -4537, 10, -4 }, { 47129, 10, -4 }, { -55716, 10, -4 }, { 4086, 10, -3 }, { 45364, 10, -4 }, { -16906, 10, -4 }, { 30431, 10, -4 }, { -9323, 10, -4 }, { 3056, 10, -4 }, { 11481, 10, -4 }, { -7313, 10, -4 }, { 4474, 10, -3 }, { 30144, 10, -4 }, { -36712, 10, -4 }, { 40317, 10, -4 }, { -41858, 10, -4 }, { 54285, 10, -4 }, { -56906, 10, -4 }, { -60501, 10, -4 }, { -54649, 10, -4 }, { -14094, 10, -4 }, { 41301, 10, -4 }, { -57193, 10, -4 }, { 43359, 10, -4 }, { 44321, 10, -4 }, { -24753, 10, -4 }, { 27043, 10, -4 }, { -6308, 10, -4 }, { 19, 10, -3 }, { 15965, 10, -4 }, { -3091, 10, -4 }, { 47923, 10, -4 }, { 2004, 10, -3 }, { -40632, 10, -4 }, { 37479, 10, -4 }, { -36479, 10, -4 }, { 64588, 10, -4 }, { -62279, 10, -4 }, { -71388, 10, -4 }, { -58938, 10, -4 }, { -17745, 10, -4 }, { -22289, 10, -4 }, { 46701, 10, -4 }, { 47552, 10, -4 }, { 31373, 10, -4 }, { -25546, 10, -4 }, { 13685, 10, -4 }, { -50073, 10, -4 }, { -67412, 10, -4 }, { 42945, 10, -4 }, { -43868, 10, -4 }, { 59833, 10, -4 }, { -70597, 10, -4 }, { -58955, 10, -4 }, { -9081, 10, -4 }, { 47613, 10, -4 }, { -57402, 10, -4 }, { 35216, 10, -4 }, { 45417, 10, -4 }, { 52994, 10, -4 } }, y { { 6623, 10, -4 }, { 13, 10, -4 }, { 592, 10, -3 }, { -20003, 10, -4 }, { -1353, 10, -4 }, { 3323, 10, -3 }, { 3275, 10, -3 }, { -13793, 10, -4 }, { 5459, 10, -4 }, { -10049, 10, -4 }, { -1339, 10, -3 }, { -24209, 10, -4 }, { -17069, 10, -4 }, { -48717, 10, -4 }, { 1518, 10, -4 }, { 29794, 10, -4 }, { 14967, 10, -4 }, { 13022, 10, -4 }, { -2753, 10, -4 }, { 25293, 10, -4 }, { 21192, 10, -4 }, { 1113, 10, -3 }, { 3755, 10, -4 }, { 2717, 10, -4 }, { -16152, 10, -4 }, { 5257, 10, -4 }, { -2584, 10, -3 }, { -2357, 10, -4 }, { -7864, 10, -4 }, { -4807, 10, -4 }, { -1101, 10, -3 }, { -251, 10, -3 }, { -9088, 10, -4 }, { -39033, 10, -4 }, { -861, 10, -3 }, { 2748, 10, -3 }, { 38489, 10, -4 }, { 1651, 10, -3 }, { -4504, 10, -4 }, { 31589, 10, -4 }, { 17104, 10, -4 }, { 15975, 10, -4 }, { 887, 10, -3 }, { 5165, 10, -4 }, { -20371, 10, -4 }, { 1552, 10, -3 }, { -27978, 10, -4 }, { -11826, 10, -4 }, { -4204, 10, -4 }, { 4671, 10, -4 }, { -11914, 10, -4 }, { 7595, 10, -4 }, { -14996, 10, -4 }, { -6954, 10, -4 }, { 14217, 10, -4 }, { -38112, 10, -4 }, { -42665, 10, -4 }, { 35733, 10, -4 }, { 36549, 10, -4 }, { -16611, 10, -4 }, { -12455, 10, -4 }, { -12369, 10, -4 }, { 13939, 10, -4 }, { -13124, 10, -4 }, { -14857, 10, -4 }, { -28543, 10, -4 }, { -25166, 10, -4 }, { -57039, 10, -4 }, { -2585, 10, -4 }, { 38611, 10, -4 }, { 48117, 10, -4 }, { 36952, 10, -4 } }, z { { -7716, 10, -4 }, { 4985, 10, -4 }, { -5109, 10, -4 }, { -2253, 10, -4 }, { 7892, 10, -4 }, { -7363, 10, -4 }, { -964, 10, -3 }, { -22224, 10, -4 }, { -2807, 10, -3 }, { 19112, 10, -4 }, { -25936, 10, -4 }, { -1028, 10, -4 }, { 24895, 10, -4 }, { -1367, 10, -4 }, { 33024, 10, -4 }, { -10166, 10, -4 }, { 7207, 10, -4 }, { 5967, 10, -4 }, { -105, 10, -3 }, { 897, 10, -4 }, { -7073, 10, -4 }, { 799, 10, -4 }, { 13517, 10, -4 }, { -434, 10, -4 }, { -8495, 10, -4 }, { -4188, 10, -4 }, { -2325, 10, -4 }, { -16425, 10, -4 }, { 5276, 10, -4 }, { -15338, 10, -4 }, { -1834, 10, -4 }, { 9498, 10, -4 }, { 18143, 10, -4 }, { -99, 10, -2 }, { 23232, 10, -4 }, { 1635, 10, -4 }, { 11855, 10, -4 }, { 12815, 10, -4 }, { 9265, 10, -4 }, { 9363, 10, -4 }, { -16833, 10, -4 }, { 9579, 10, -4 }, { 22268, 10, -4 }, { -10651, 10, -4 }, { -8293, 10, -4 }, { -4166, 10, -4 }, { 8064, 10, -4 }, { -17683, 10, -4 }, { 4492, 10, -4 }, { -16638, 10, -4 }, { -951, 10, -4 }, { 9188, 10, -4 }, { 9687, 10, -4 }, { 25063, 10, -4 }, { 17253, 10, -4 }, { -18841, 10, -4 }, { -12737, 10, -4 }, { -2048, 10, -4 }, { -109, 10, -3 }, { 25507, 10, -4 }, { 23995, 10, -4 }, { -22925, 10, -4 }, { -27146, 10, -4 }, { 23198, 10, -4 }, { -24953, 10, -4 }, { 6763, 10, -4 }, { 27785, 10, -4 }, { -6375, 10, -4 }, { 41677, 10, -4 }, { 17908, 10, -4 }, { 6788, 10, -4 }, { 18339, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043FEC8200000001" }, { 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 { 1047638, 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 { 152482, 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 { "11135926 11 18264497354658913356", "11227688 84 17693113868043819742", "12422481 6 17559969718663323815", "13533116 47 18411985780063228672", "1361 2 18269265928056424756", "13782708 43 17386297596638451307", "140371 6 18115597083136288572", "14415360 78 17481976153427091152", "14840074 17 18201722911165675045", "15361156 5 18192168018040011364", "15799311 1 18201446929657545259", "17492 89 18268988696596651212", 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label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 136785, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3686, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 21, 8, 17, 27, 19, 24, 15, 28, 14, 10, 12, 20, 13, 25, 2, 16, 26, 4, 18, 7, 5, 11, 9, 3, 22, 6, 23 } } } } }, 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 { "48", "1 -0.56", "10 -0.68", "11 -0.68", "12 -0.68", "13 -0.68", "14 -0.68", "15 -0.68", "16 -0.57", "17 -0.73", "18 0.28", "19 0.28", "2 -0.56", "20 0.28", "21 0.28", "22 0.56", "23 0.28", "24 0.3", "25 0.28", "26 0.56", "27 0.28", "28 0.28", "29 0.56", "3 -0.56", "30 0.28", "31 0.28", "32 0.28", "33 0.28", "34 0.28", "35 0.28", "36 0.57", "37 0.06", "4 -0.56", "5 -0.56", "55 0.37", "58 0.4", "59 0.4", "6 -0.68", "62 0.4", "63 0.4", "64 0.4", "65 0.4", "66 0.4", "67 0.4", "68 0.4", "69 0.4", "7 -0.68", "8 -0.68", "9 -0.68" } }, { 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 { 126, 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 { "30", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 11 donor", "1 12 acceptor", "1 12 donor", "1 13 acceptor", "1 13 donor", "1 14 acceptor", "1 14 donor", "1 15 acceptor", "1 15 donor", "1 16 acceptor", "1 17 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "6 2 18 20 21 22 23 rings", "6 4 19 24 25 27 29 rings", "6 5 26 28 30 31 32 rings" } } }, count { heavy-atom 37, atom-chiral 15, atom-chiral-def 14, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }