PC-Compounds ::= { { id { id cid 21770498 }, 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 }, element { o, 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, 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, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 10, 21, 10, 24, 12, 24, 13, 25, 14, 25, 21, 8, 10, 12, 14, 9, 16, 33, 11, 18, 21, 13, 13, 17, 34, 15, 35, 36, 20, 37, 19, 20, 38, 19, 39, 40, 22, 26, 27, 23, 41, 42, 43, 44, 28, 23, 45, 46, 47, 48, 29, 30, 31, 32, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, order { 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, 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 } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 12, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 16, bottom 9, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 11, bottom 18, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 2, bottom 7, below 13, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 17, bottom 13, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 7, bottom 15, below 35, parity any, type tetrahedral }, tetrahedral { center 13, above 4, top 11, bottom 10, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 5, top 7, bottom 20, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 12, top 19, bottom 20, below 38, 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 }, conformers { { x { { -3345, 10, -4 }, { 1267, 10, -3 }, { 30859, 10, -4 }, { -3868, 10, -4 }, { 7321, 10, -4 }, { -17579, 10, -4 }, { 9644, 10, -4 }, { -933, 10, -4 }, { -14838, 10, -4 }, { 3022, 10, -4 }, { -18917, 10, -4 }, { 21738, 10, -4 }, { -8352, 10, -4 }, { 16597, 10, -4 }, { 27473, 10, -4 }, { 4116, 10, -4 }, { -33854, 10, -4 }, { -25349, 10, -4 }, { 18709, 10, -4 }, { 25677, 10, -4 }, { -12373, 10, -4 }, { -43099, 10, -4 }, { -39753, 10, -4 }, { 24627, 10, -4 }, { 1925, 10, -4 }, { -37093, 10, -4 }, { -37437, 10, -4 }, { 31212, 10, -4 }, { 34674, 10, -4 }, { 22398, 10, -4 }, { -8664, 10, -4 }, { 12793, 10, -4 }, { -236, 10, -3 }, { -18295, 10, -4 }, { 19244, 10, -4 }, { -12962, 10, -4 }, { 231, 10, -2 }, { 38044, 10, -4 }, { -2236, 10, -4 }, { 3396, 10, -4 }, { -23399, 10, -4 }, { -24547, 10, -4 }, { 2298, 10, -3 }, { 18842, 10, -4 }, { -42334, 10, -4 }, { -53591, 10, -4 }, { -46501, 10, -4 }, { -41589, 10, -4 }, { -31813, 10, -4 }, { -47796, 10, -4 }, { -34728, 10, -4 }, { -31344, 10, -4 }, { -35988, 10, -4 }, { -47943, 10, -4 }, { 29489, 10, -4 }, { 37645, 10, -4 }, { 36515, 10, -4 }, { 30889, 10, -4 }, { 44342, 10, -4 }, { 162, 10, -2 }, { 31908, 10, -4 }, { 1743, 10, -3 }, { -16068, 10, -4 }, { -14053, 10, -4 }, { -4082, 10, -4 }, { 19876, 10, -4 }, { 18509, 10, -4 }, { 8431, 10, -4 } }, y { { -14564, 10, -4 }, { 1654, 10, -4 }, { -8155, 10, -4 }, { 2203, 10, -3 }, { 19604, 10, -4 }, { -30344, 10, -4 }, { -3046, 10, -4 }, { -7774, 10, -4 }, { -9498, 10, -4 }, { -1867, 10, -4 }, { 4349, 10, -4 }, { -12479, 10, -4 }, { 8519, 10, -4 }, { 9956, 10, -4 }, { -10402, 10, -4 }, { -1996, 10, -3 }, { 5369, 10, -4 }, { -14583, 10, -4 }, { -1827, 10, -3 }, { 4634, 10, -4 }, { -19349, 10, -4 }, { 497, 10, -4 }, { -13565, 10, -4 }, { -6428, 10, -4 }, { 28055, 10, -4 }, { -2623, 10, -4 }, { 20126, 10, -4 }, { 11918, 10, -4 }, { 1583, 10, -4 }, { -19926, 10, -4 }, { 36894, 10, -4 }, { 37648, 10, -4 }, { 9, 10, -3 }, { 11386, 10, -4 }, { -22972, 10, -4 }, { 7906, 10, -4 }, { 14095, 10, -4 }, { -13163, 10, -4 }, { -21712, 10, -4 }, { -29049, 10, -4 }, { -25024, 10, -4 }, { -8753, 10, -4 }, { -28278, 10, -4 }, { -13483, 10, -4 }, { 7377, 10, -4 }, { 774, 10, -4 }, { -16253, 10, -4 }, { -20874, 10, -4 }, { 1248, 10, -4 }, { -1983, 10, -4 }, { -13233, 10, -4 }, { 24246, 10, -4 }, { 26407, 10, -4 }, { 21112, 10, -4 }, { 22604, 10, -4 }, { 7356, 10, -4 }, { 11362, 10, -4 }, { 3454, 10, -4 }, { -3525, 10, -4 }, { -26684, 10, -4 }, { -25155, 10, -4 }, { -18644, 10, -4 }, { 30984, 10, -4 }, { 43031, 10, -4 }, { 43455, 10, -4 }, { 32517, 10, -4 }, { 42058, 10, -4 }, { 45681, 10, -4 } }, z { { 14059, 10, -4 }, { 20833, 10, -4 }, { 8055, 10, -4 }, { 10102, 10, -4 }, { -11712, 10, -4 }, { 6128, 10, -4 }, { -2759, 10, -4 }, { -13376, 10, -4 }, { -631, 10, -3 }, { 10887, 10, -4 }, { -62, 10, -4 }, { -2069, 10, -4 }, { 1061, 10, -3 }, { -7238, 10, -4 }, { -16175, 10, -4 }, { -21417, 10, -4 }, { 4784, 10, -4 }, { -1635, 10, -3 }, { -26148, 10, -4 }, { -18112, 10, -4 }, { 5045, 10, -4 }, { -6671, 10, -4 }, { -11466, 10, -4 }, { 20907, 10, -4 }, { -1513, 10, -4 }, { 17599, 10, -4 }, { 7699, 10, -4 }, { -2777, 10, -3 }, { 29276, 10, -4 }, { 27803, 10, -4 }, { -8292, 10, -4 }, { 3651, 10, -4 }, { -2092, 10, -3 }, { -8402, 10, -4 }, { -185, 10, -4 }, { 20508, 10, -4 }, { 532, 10, -4 }, { -1688, 10, -3 }, { -30177, 10, -4 }, { -15319, 10, -4 }, { -19089, 10, -4 }, { -25624, 10, -4 }, { -27559, 10, -4 }, { -36017, 10, -4 }, { -152, 10, -2 }, { -3464, 10, -4 }, { -19682, 10, -4 }, { -3521, 10, -4 }, { 26361, 10, -4 }, { 19921, 10, -4 }, { 16728, 10, -4 }, { 15808, 10, -4 }, { -1147, 10, -4 }, { 10676, 10, -4 }, { -2846, 10, -3 }, { -35215, 10, -4 }, { 24663, 10, -4 }, { 39383, 10, -4 }, { 29934, 10, -4 }, { 21859, 10, -4 }, { 29317, 10, -4 }, { 37478, 10, -4 }, { -13726, 10, -4 }, { -995, 10, -4 }, { -15786, 10, -4 }, { 10243, 10, -4 }, { -4584, 10, -4 }, { 9703, 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 "014C310200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1519293, 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 { 66405, 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 { "10165383 225 16617609998907317712", "10863032 1 18191610694245626750", "10948715 1 17533245130339731382", "11578080 2 16701472276303331177", "12156800 1 17470164756774872358", "12553582 1 18342192063149768421", "12654903 92 18201170892151616701", "12788726 201 18193292796844280204", "131258 43 17824550660670090826", "13140716 1 18054528055502930145", "13224815 77 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14545023210611946297", "484985 159 16745312854256473762", "57527306 92 16961604482373329709", "5845 1 15725013299956876378", "5895379 119 18202003222422480233" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62333, 10, -2 }, { 589, 10, -2 }, { 331, 10, -2 }, { 281, 10, -2 }, { 408, 10, -2 }, { 27, 10, -1 }, { -7, 10, -1 }, { -7, 10, -1 }, { -44, 10, -2 }, { 35, 10, -2 }, { 76, 10, -2 }, { -307, 10, -2 }, { -93, 10, -2 }, { -55, 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 { 1397029, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3212, 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 "2010.07.16" }, 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 { "19", "1 -0.43", "10 0.56", "12 0.28", "13 0.28", "14 0.42", "15 0.14", "2 -0.56", "20 -0.28", "21 0.66", "24 0.56", "25 0.56", "28 -0.3", "3 -0.56", "4 -0.56", "5 -0.56", "55 0.15", "56 0.15", "6 -0.57", "9 0.06" } }, { 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 17 26 27 hydrophobe", "3 24 29 30 hydrophobe", "3 25 31 32 hydrophobe", "6 2 3 7 10 12 24 rings", "6 9 11 17 18 22 23 rings", "7 4 5 7 10 13 14 25 rings", "8 1 7 8 9 10 11 13 21 rings", "8 7 8 12 14 15 16 19 20 rings" } } }, count { heavy-atom 32, atom-chiral 9, atom-chiral-def 8, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }