PC-Compounds ::= { { id { id cid 71298196 }, 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 5, bottom 28, below 46, parity clockwise, 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 { { 18028, 10, -4 }, { 4611, 10, -4 }, { -23728, 10, -4 }, { 53946, 10, -4 }, { -4638, 10, -3 }, { -24506, 10, -4 }, { 2569, 10, -4 }, { 28903, 10, -4 }, { -31291, 10, -4 }, { 55583, 10, -4 }, { -47946, 10, -4 }, { -65474, 10, -4 }, { 3345, 10, -4 }, { 53101, 10, -4 }, { -58528, 10, -4 }, { 31445, 10, -4 }, { 42481, 10, -4 }, { -16964, 10, -4 }, { 29291, 10, -4 }, { -13057, 10, -4 }, { -2439, 10, -4 }, { 9237, 10, -4 }, { -4387, 10, -4 }, { 42163, 10, -4 }, { 29541, 10, -4 }, { -36979, 10, -4 }, { 42413, 10, -4 }, { -41125, 10, -4 }, { 5448, 10, -3 }, { -42792, 10, -4 }, { -52293, 10, -4 }, { -47675, 10, -4 }, { -7535, 10, -4 }, { 4381, 10, -3 }, { -57455, 10, -4 }, { 37066, 10, -4 }, { 38541, 10, -4 }, { -23375, 10, -4 }, { 28835, 10, -4 }, { -9234, 10, -4 }, { -682, 10, -3 }, { 14794, 10, -4 }, { 79, 10, -3 }, { 42326, 10, -4 }, { 20666, 10, -4 }, { -37403, 10, -4 }, { 42568, 10, -4 }, { -50576, 10, -4 }, { 63501, 10, -4 }, { -3301, 10, -3 }, { -52909, 10, -4 }, { -37944, 10, -4 }, { -8709, 10, -4 }, { -16444, 10, -4 }, { 46301, 10, -4 }, { 47474, 10, -4 }, { 34272, 10, -4 }, { -31169, 10, -4 }, { 6499, 10, -4 }, { -5381, 10, -3 }, { -67359, 10, -4 }, { 37648, 10, -4 }, { -31391, 10, -4 }, { 64994, 10, -4 }, { -49056, 10, -4 }, { -65631, 10, -4 }, { 1128, 10, -4 }, { 53796, 10, -4 }, { -64715, 10, -4 }, { 31277, 10, -4 }, { 36709, 10, -4 }, { 48649, 10, -4 } }, y { { 6714, 10, -4 }, { -243, 10, -3 }, { -1382, 10, -4 }, { -14011, 10, -4 }, { 5468, 10, -4 }, { 26223, 10, -4 }, { 30526, 10, -4 }, { -12024, 10, -4 }, { -27801, 10, -4 }, { -3723, 10, -4 }, { -30928, 10, -4 }, { -9916, 10, -4 }, { -17814, 10, -4 }, { -43322, 10, -4 }, { 1909, 10, -3 }, { 32623, 10, -4 }, { 19427, 10, -4 }, { 6966, 10, -4 }, { -852, 10, -4 }, { 20142, 10, -4 }, { 17893, 10, -4 }, { 9696, 10, -4 }, { -262, 10, -4 }, { 6971, 10, -4 }, { -14377, 10, -4 }, { -44, 10, -2 }, { -21973, 10, -4 }, { -18279, 10, -4 }, { -1629, 10, -4 }, { -18306, 10, -4 }, { -7095, 10, -4 }, { 632, 10, -3 }, { -13883, 10, -4 }, { -35086, 10, -4 }, { 17632, 10, -4 }, { 31207, 10, -4 }, { 42594, 10, -4 }, { 9373, 10, -4 }, { -2763, 10, -4 }, { 2717, 10, -3 }, { 13019, 10, -4 }, { 15552, 10, -4 }, { 5913, 10, -4 }, { 9537, 10, -4 }, { -20228, 10, -4 }, { -4803, 10, -4 }, { -2417, 10, -3 }, { -21323, 10, -4 }, { 3684, 10, -4 }, { -17107, 10, -4 }, { -6734, 10, -4 }, { 8875, 10, -4 }, { -21512, 10, -4 }, { -13476, 10, -4 }, { 19289, 10, -4 }, { -33458, 10, -4 }, { -40443, 10, -4 }, { 27343, 10, -4 }, { 35035, 10, -4 }, { 27029, 10, -4 }, { 15734, 10, -4 }, { -9031, 10, -4 }, { -28238, 10, -4 }, { -5205, 10, -4 }, { -30605, 10, -4 }, { -8504, 10, -4 }, { -26507, 10, -4 }, { -51624, 10, -4 }, { 26405, 10, -4 }, { 41405, 10, -4 }, { 52073, 10, -4 }, { 42784, 10, -4 } }, z { { -6478, 10, -4 }, { 10292, 10, -4 }, { 6866, 10, -4 }, { -8945, 10, -4 }, { 6885, 10, -4 }, { 3672, 10, -4 }, { -5548, 10, -4 }, { -23407, 10, -4 }, { 10177, 10, -4 }, { 12279, 10, -4 }, { -13072, 10, -4 }, { -8468, 10, -4 }, { 35481, 10, -4 }, { -6694, 10, -4 }, { -24422, 10, -4 }, { -13325, 10, -4 }, { 2361, 10, -4 }, { 16287, 10, -4 }, { -2104, 10, -4 }, { 9586, 10, -4 }, { -1175, 10, -4 }, { 4364, 10, -4 }, { 21234, 10, -4 }, { -496, 10, -3 }, { -9321, 10, -4 }, { 11215, 10, -4 }, { -5856, 10, -4 }, { 6264, 10, -4 }, { -1793, 10, -4 }, { -8932, 10, -4 }, { -13233, 10, -4 }, { -7393, 10, -4 }, { 27307, 10, -4 }, { -13507, 10, -4 }, { -10376, 10, -4 }, { -2497, 10, -4 }, { 7236, 10, -4 }, { 24868, 10, -4 }, { 8717, 10, -4 }, { 17096, 10, -4 }, { -9963, 10, -4 }, { 11813, 10, -4 }, { 28697, 10, -4 }, { -15632, 10, -4 }, { -6689, 10, -4 }, { 2217, 10, -3 }, { 49, 10, -2 }, { 10922, 10, -4 }, { -504, 10, -3 }, { -13748, 10, -4 }, { -24161, 10, -4 }, { -11777, 10, -4 }, { 19575, 10, -4 }, { 33639, 10, -4 }, { 11775, 10, -4 }, { -23695, 10, -4 }, { -13862, 10, -4 }, { 10666, 10, -4 }, { 2119, 10, -4 }, { -6082, 10, -4 }, { -6105, 10, -4 }, { -26411, 10, -4 }, { 1989, 10, -3 }, { 14217, 10, -4 }, { -22727, 10, -4 }, { 1147, 10, -4 }, { 39232, 10, -4 }, { -11709, 10, -4 }, { -26077, 10, -4 }, { 15322, 10, -4 }, { 2102, 10, -4 }, { 11409, 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 "043FEC9400000001" }, { 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 { 1058236, 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 { 152473, 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 { "10258939 38 17176877099639667466", "105312 117 16153717522080772651", "11062273 19 18410863179424992724", "11136131 41 18338509850965053986", "11578080 2 16154847927772084988", "12202916 173 18333723629552016234", "12892183 10 9799689303386744289", "1361 2 18126004012511734152", "13757389 114 15884034446616580562", "1454969 45 18411707612875772988", "15082195 135 18335433365627412924", "15163728 17 14490480729446288163", 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}, { 124, 10, -2 }, { -86, 10, -2 }, { 166, 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 { 1368349, 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 { 369, 10, 0 } } } } }, 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, 16, 32, 42, 31, 26, 30, 18, 37, 39, 28, 15, 20, 33, 14, 11, 41, 40, 36, 21, 23, 27, 34, 38, 24, 2, 7, 8, 10, 17, 29, 35, 9, 13, 22, 19, 5, 12, 3, 6, 4, 25 } } } } }, 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 } } }