PC-Compounds ::= { { id { id cid 7061097 }, 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 }, element { o, o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25 }, aid2 { 7, 18, 15, 56, 20, 59, 24, 60, 25, 61, 7, 8, 11, 17, 10, 13, 9, 12, 26, 15, 20, 21, 14, 22, 27, 16, 28, 29, 14, 30, 31, 19, 32, 33, 34, 35, 16, 36, 37, 38, 39, 40, 41, 19, 23, 24, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 25, 52, 53, 54, 55, 57, 58 }, 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, 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 6, above 7, top 11, bottom 8, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 1, top 6, bottom 10, below 13, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 12, bottom 9, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 15, bottom 20, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 7, top 14, bottom 22, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 16, bottom 9, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 1, top 19, bottom 23, below 24, 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 }, conformers { { x { { 12917, 10, -4 }, { -43871, 10, -4 }, { -24728, 10, -4 }, { 3245, 10, -3 }, { 51461, 10, -4 }, { -8598, 10, -4 }, { 7044, 10, -4 }, { -15767, 10, -4 }, { -30347, 10, -4 }, { 8057, 10, -4 }, { -10344, 10, -4 }, { -14505, 10, -4 }, { 15538, 10, -4 }, { 11, 10, -4 }, { -30561, 10, -4 }, { -24685, 10, -4 }, { -14867, 10, -4 }, { 23605, 10, -4 }, { 22056, 10, -4 }, { -34064, 10, -4 }, { -41388, 10, -4 }, { 2223, 10, -3 }, { 37108, 10, -4 }, { 22377, 10, -4 }, { 38872, 10, -4 }, { -9673, 10, -4 }, { 3951, 10, -4 }, { -4425, 10, -4 }, { -6625, 10, -4 }, { -18789, 10, -4 }, { -20038, 10, -4 }, { 23417, 10, -4 }, { 995, 10, -3 }, { 184, 10, -4 }, { 4859, 10, -4 }, { -24653, 10, -4 }, { -31041, 10, -4 }, { -24823, 10, -4 }, { -9092, 10, -4 }, { -24886, 10, -4 }, { -15598, 10, -4 }, { 155, 10, -2 }, { 3152, 10, -3 }, { -44152, 10, -4 }, { -33776, 10, -4 }, { -41006, 10, -4 }, { -51367, 10, -4 }, { -4095, 10, -3 }, { 2681, 10, -3 }, { 2883, 10, -3 }, { 21813, 10, -4 }, { 38364, 10, -4 }, { 45388, 10, -4 }, { 1277, 10, -3 }, { 22503, 10, -4 }, { -46458, 10, -4 }, { 31127, 10, -4 }, { 39087, 10, -4 }, { -28698, 10, -4 }, { 40694, 10, -4 }, { 58344, 10, -4 } }, y { { 74, 10, -4 }, { 19384, 10, -4 }, { 6113, 10, -4 }, { 30736, 10, -4 }, { -4477, 10, -4 }, { -3171, 10, -4 }, { -718, 10, -3 }, { -6515, 10, -4 }, { -804, 10, -4 }, { -22522, 10, -4 }, { 1198, 10, -3 }, { -21507, 10, -4 }, { -3008, 10, -4 }, { -26073, 10, -4 }, { 14255, 10, -4 }, { 17042, 10, -4 }, { -1089, 10, -3 }, { 8711, 10, -4 }, { 1007, 10, -3 }, { -1668, 10, -4 }, { -8634, 10, -4 }, { -28013, 10, -4 }, { 2464, 10, -4 }, { 22103, 10, -4 }, { 1531, 10, -4 }, { -1372, 10, -4 }, { -28177, 10, -4 }, { 17756, 10, -4 }, { 14441, 10, -4 }, { -23781, 10, -4 }, { -27629, 10, -4 }, { -10249, 10, -4 }, { -1906, 10, -4 }, { -36938, 10, -4 }, { -21666, 10, -4 }, { 20231, 10, -4 }, { 12851, 10, -4 }, { 27869, 10, -4 }, { -9553, 10, -4 }, { -7428, 10, -4 }, { -21649, 10, -4 }, { 18442, 10, -4 }, { 11775, 10, -4 }, { 2093, 10, -4 }, { -11895, 10, -4 }, { -7358, 10, -4 }, { -5279, 10, -4 }, { -19346, 10, -4 }, { -23867, 10, -4 }, { -26363, 10, -4 }, { -3888, 10, -3 }, { -7434, 10, -4 }, { 8324, 10, -4 }, { 26794, 10, -4 }, { 21552, 10, -4 }, { 20194, 10, -4 }, { -4651, 10, -4 }, { 11215, 10, -4 }, { 14839, 10, -4 }, { 28696, 10, -4 }, { 1252, 10, -4 } }, z { { -2166, 10, -4 }, { -2033, 10, -4 }, { -27613, 10, -4 }, { -229, 10, -4 }, { -19254, 10, -4 }, { 10367, 10, -4 }, { 9028, 10, -4 }, { -3338, 10, -4 }, { -5439, 10, -4 }, { 5709, 10, -4 }, { 13213, 10, -4 }, { -6616, 10, -4 }, { 21243, 10, -4 }, { -6951, 10, -4 }, { -1594, 10, -4 }, { 12175, 10, -4 }, { 22345, 10, -4 }, { 2173, 10, -4 }, { 17221, 10, -4 }, { -20531, 10, -4 }, { 1998, 10, -4 }, { 3474, 10, -4 }, { -1517, 10, -4 }, { -5106, 10, -4 }, { -16557, 10, -4 }, { -10908, 10, -4 }, { 14157, 10, -4 }, { 6085, 10, -4 }, { 23223, 10, -4 }, { -16417, 10, -4 }, { 571, 10, -4 }, { 23438, 10, -4 }, { 30551, 10, -4 }, { -8499, 10, -4 }, { -15765, 10, -4 }, { -8637, 10, -4 }, { 20044, 10, -4 }, { 13993, 10, -4 }, { 3153, 10, -3 }, { 24832, 10, -4 }, { 20648, 10, -4 }, { 1982, 10, -3 }, { 22459, 10, -4 }, { -22588, 10, -4 }, { -24363, 10, -4 }, { 12805, 10, -4 }, { -1086, 10, -4 }, { -186, 10, -4 }, { -5538, 10, -4 }, { 12005, 10, -4 }, { 2032, 10, -4 }, { 291, 10, -3 }, { 2691, 10, -4 }, { -278, 10, -3 }, { -16024, 10, -4 }, { -11362, 10, -4 }, { -21188, 10, -4 }, { -21582, 10, -4 }, { -29229, 10, -4 }, { -4952, 10, -4 }, { -15463, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "006BBE6900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1097115, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 60918, 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 { "10366900 7 15936694860407382365", "10498660 4 18265603463229212069", "10863032 1 18411979122863653395", "10948715 1 18334292101957712451", "11221954 11 17025134242809042637", "11578080 2 17026319563583137066", "11640471 11 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10, -2 }, { 741, 10, -2 }, { 273, 10, -2 }, { 207, 10, -2 }, { 144, 10, -2 }, { 33, 10, -2 }, { 31, 10, -2 }, { -254, 10, -2 }, { 383, 10, -2 }, { 89, 10, -2 }, { -6, 10, -2 }, { -8, 10, -2 }, { -2, 10, -2 }, { -11, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1004245, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 277, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 1, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.56", "15 0.28", "18 0.28", "2 -0.68", "20 0.28", "24 0.28", "25 0.28", "3 -0.68", "4 -0.68", "5 -0.68", "56 0.4", "59 0.4", "60 0.4", "61 0.4", "7 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 62, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "5 1 7 13 18 19 rings", "6 6 7 8 10 12 14 rings", "6 6 8 9 11 15 16 rings" } } }, count { heavy-atom 25, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }