PC-Compounds ::= { { id { id cid 91472 }, 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, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, element { o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 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, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 28, 3, 4, 11, 17, 6, 9, 18, 5, 13, 32, 8, 10, 20, 7, 15, 33, 14, 19, 25, 12, 22, 34, 10, 35, 36, 37, 38, 14, 39, 40, 16, 23, 26, 16, 41, 42, 43, 44, 21, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 24, 55, 56, 57, 58, 59, 24, 29, 30, 27, 60, 61, 28, 31, 62, 63, 64, 65, 66, 67, 68, 69, 70, 28, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, order { 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, 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 2, above 3, top 4, bottom 11, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 3, above 2, top 9, bottom 6, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 2, top 13, bottom 5, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 10, bottom 8, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 3, top 7, bottom 15, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 14, bottom 19, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 12, bottom 22, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 23, bottom 16, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 12, top 31, bottom 28, below 62, parity counterclockwise, 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, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, conformers { { x { { -69543, 10, -4 }, { 7352, 10, -4 }, { 15335, 10, -4 }, { -8202, 10, -4 }, { -14694, 10, -4 }, { 30759, 10, -4 }, { 37019, 10, -4 }, { -28964, 10, -4 }, { 9269, 10, -4 }, { -5781, 10, -4 }, { 12557, 10, -4 }, { -38529, 10, -4 }, { -17002, 10, -4 }, { 26938, 10, -4 }, { 3919, 10, -3 }, { -30744, 10, -4 }, { 95, 10, -2 }, { 13898, 10, -4 }, { 48884, 10, -4 }, { -15945, 10, -4 }, { 54474, 10, -4 }, { -36507, 10, -4 }, { -50378, 10, -4 }, { 59809, 10, -4 }, { 42771, 10, -4 }, { -44356, 10, -4 }, { -48527, 10, -4 }, { -5736, 10, -3 }, { 58178, 10, -4 }, { 61222, 10, -4 }, { -60622, 10, -4 }, { -904, 10, -3 }, { 3133, 10, -3 }, { -26665, 10, -4 }, { 14225, 10, -4 }, { 11246, 10, -4 }, { -9001, 10, -4 }, { -7243, 10, -4 }, { 6125, 10, -4 }, { 11521, 10, -4 }, { -1817, 10, -3 }, { -1241, 10, -3 }, { 30844, 10, -4 }, { 26466, 10, -4 }, { 37319, 10, -4 }, { 35752, 10, -4 }, { -29292, 10, -4 }, { -36623, 10, -4 }, { 19659, 10, -4 }, { 7621, 10, -4 }, { 3117, 10, -4 }, { 20668, 10, -4 }, { 3837, 10, -4 }, { 16179, 10, -4 }, { 45242, 10, -4 }, { 53387, 10, -4 }, { -7365, 10, -4 }, { -24542, 10, -4 }, { -16819, 10, -4 }, { -29966, 10, -4 }, { -39897, 10, -4 }, { -46175, 10, -4 }, { 65013, 10, -4 }, { 67417, 10, -4 }, { 47764, 10, -4 }, { 3513, 10, -3 }, { 50119, 10, -4 }, { -36708, 10, -4 }, { -50131, 10, -4 }, { -51052, 10, -4 }, { -45322, 10, -4 }, { -54373, 10, -4 }, { 53524, 10, -4 }, { 6902, 10, -3 }, { 5495, 10, -3 }, { 57603, 10, -4 }, { 72103, 10, -4 }, { 59154, 10, -4 }, { -66244, 10, -4 }, { -6797, 10, -3 }, { -55913, 10, -4 } }, y { { 10669, 10, -4 }, { -9645, 10, -4 }, { 3159, 10, -4 }, { -7706, 10, -4 }, { 54, 10, -2 }, { 1444, 10, -4 }, { -1234, 10, -3 }, { 6789, 10, -4 }, { 15701, 10, -4 }, { 17545, 10, -4 }, { -22127, 10, -4 }, { -5768, 10, -4 }, { -20023, 10, -4 }, { -21652, 10, -4 }, { 13694, 10, -4 }, { -18613, 10, -4 }, { -12576, 10, -4 }, { 5851, 10, -4 }, { -9739, 10, -4 }, { 5616, 10, -4 }, { 12478, 10, -4 }, { 19906, 10, -4 }, { -3646, 10, -4 }, { -929, 10, -4 }, { -20457, 10, -4 }, { -7754, 10, -4 }, { 21894, 10, -4 }, { 9659, 10, -4 }, { 14087, 10, -4 }, { 241, 10, -2 }, { -15016, 10, -4 }, { -67, 10, -2 }, { 1704, 10, -4 }, { 7522, 10, -4 }, { 24813, 10, -4 }, { 15465, 10, -4 }, { 26504, 10, -4 }, { 19912, 10, -4 }, { -24011, 10, -4 }, { -31087, 10, -4 }, { -21723, 10, -4 }, { -29133, 10, -4 }, { -31931, 10, -4 }, { -19087, 10, -4 }, { 15559, 10, -4 }, { 22691, 10, -4 }, { -18807, 10, -4 }, { -27553, 10, -4 }, { -15591, 10, -4 }, { -3984, 10, -4 }, { -20763, 10, -4 }, { -69, 10, -4 }, { 4096, 10, -4 }, { 16315, 10, -4 }, { -5039, 10, -4 }, { -19253, 10, -4 }, { 10371, 10, -4 }, { 11455, 10, -4 }, { -4324, 10, -4 }, { 28588, 10, -4 }, { 20042, 10, -4 }, { -265, 10, -3 }, { -6536, 10, -4 }, { 804, 10, -4 }, { -14126, 10, -4 }, { -26241, 10, -4 }, { -27841, 10, -4 }, { -9772, 10, -4 }, { 884, 10, -4 }, { -16415, 10, -4 }, { 23843, 10, -4 }, { 30518, 10, -4 }, { 6453, 10, -4 }, { 13405, 10, -4 }, { 23835, 10, -4 }, { 33815, 10, -4 }, { 23913, 10, -4 }, { 23518, 10, -4 }, { -16135, 10, -4 }, { -12977, 10, -4 }, { -24582, 10, -4 } }, z { { -4957, 10, -4 }, { 3198, 10, -4 }, { -1711, 10, -4 }, { 662, 10, -4 }, { 6573, 10, -4 }, { 1951, 10, -4 }, { -2736, 10, -4 }, { -316, 10, -4 }, { 5267, 10, -4 }, { 2628, 10, -4 }, { -4576, 10, -4 }, { 964, 10, -4 }, { 3688, 10, -4 }, { -9936, 10, -4 }, { -272, 10, -3 }, { -2927, 10, -4 }, { 18323, 10, -4 }, { -17077, 10, -4 }, { -12445, 10, -4 }, { 22014, 10, -4 }, { -808, 10, -4 }, { 2913, 10, -4 }, { -9175, 10, -4 }, { -6342, 10, -4 }, { 9226, 10, -4 }, { 15171, 10, -4 }, { -6234, 10, -4 }, { -6338, 10, -4 }, { 14059, 10, -4 }, { -8432, 10, -4 }, { -9909, 10, -4 }, { -10237, 10, -4 }, { 12912, 10, -4 }, { -11081, 10, -4 }, { 1703, 10, -4 }, { 16028, 10, -4 }, { 8091, 10, -4 }, { -7982, 10, -4 }, { -13278, 10, -4 }, { 169, 10, -3 }, { 14419, 10, -4 }, { -289, 10, -4 }, { -10093, 10, -4 }, { -20584, 10, -4 }, { -13356, 10, -4 }, { 2522, 10, -4 }, { -13814, 10, -4 }, { -506, 10, -4 }, { 20676, 10, -4 }, { 24716, 10, -4 }, { 21796, 10, -4 }, { -23214, 10, -4 }, { -20911, 10, -4 }, { -19456, 10, -4 }, { -21675, 10, -4 }, { -15577, 10, -4 }, { 26852, 10, -4 }, { 25392, 10, -4 }, { 26415, 10, -4 }, { 166, 10, -3 }, { 13315, 10, -4 }, { -19288, 10, -4 }, { 152, 10, -3 }, { -14063, 10, -4 }, { 16584, 10, -4 }, { 14457, 10, -4 }, { 5782, 10, -4 }, { 22654, 10, -4 }, { 18577, 10, -4 }, { 15536, 10, -4 }, { -16527, 10, -4 }, { -2856, 10, -4 }, { 20333, 10, -4 }, { 15511, 10, -4 }, { 17893, 10, -4 }, { -4874, 10, -4 }, { -7121, 10, -4 }, { -19179, 10, -4 }, { -588, 10, -4 }, { -17788, 10, -4 }, { -12325, 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 "0001655000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1660349, 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 { 35574, 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 { "10 15 18040438827573458304", "10290309 65 18339374027459198658", "10319926 262 8214148438676438319", "10595046 47 18412824677106329725", "10675989 125 17469028965996781677", "10835480 77 18411416224080983749", "10906281 52 18200890512417998491", "11578080 2 17387114391458288676", "12011746 2 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-2 }, { -7, 10, -1 }, { -19, 10, -2 }, { -13, 10, -2 }, { 9, 10, -2 }, { 12, 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 { 1331647, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3516, 10, -1 } } } } }, 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 { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 -0.57", "23 0.06", "27 0.06", "28 0.45" } }, { 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 { 26, 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 { "7", "1 1 acceptor", "3 21 29 30 hydrophobe", "6 2 3 4 5 9 10 rings", "6 2 3 6 7 11 14 rings", "6 4 5 8 12 13 16 rings", "6 6 7 15 19 21 24 rings", "6 8 12 22 23 27 28 rings" } } }, count { heavy-atom 31, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }