PC-Compounds ::= { { id { id cid 3086461 }, 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 }, element { o, 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, 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, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26 }, aid2 { 8, 10, 9, 14, 11, 13, 15, 40, 18, 51, 26, 27, 27, 9, 10, 12, 14, 15, 13, 28, 13, 15, 18, 16, 19, 20, 29, 17, 30, 31, 17, 21, 32, 33, 34, 24, 25, 22, 35, 36, 37, 38, 39, 23, 26, 23, 41, 42, 27, 43, 44, 45, 46, 47, 48, 49, 50 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 10, bottom 9, below 12, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 14, bottom 8, below 15, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 13, bottom 8, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 3, top 13, bottom 15, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 19, bottom 16, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 10, bottom 11, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 17, bottom 9, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 9, bottom 11, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 12, top 17, bottom 21, below 32, 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 }, conformers { { x { { 10243, 10, -4 }, { 7144, 10, -4 }, { 2435, 10, -3 }, { 32623, 10, -4 }, { 5351, 10, -3 }, { -53162, 10, -4 }, { -6207, 10, -3 }, { 3735, 10, -4 }, { 10978, 10, -4 }, { 11102, 10, -4 }, { 31719, 10, -4 }, { -11719, 10, -4 }, { 24547, 10, -4 }, { 2708, 10, -4 }, { 26037, 10, -4 }, { -16839, 10, -4 }, { -12186, 10, -4 }, { 46409, 10, -4 }, { -18305, 10, -4 }, { -15836, 10, -4 }, { -31682, 10, -4 }, { -33698, 10, -4 }, { -38868, 10, -4 }, { 51053, 10, -4 }, { 50943, 10, -4 }, { -40092, 10, -4 }, { -52647, 10, -4 }, { 5543, 10, -4 }, { 30113, 10, -4 }, { 7179, 10, -4 }, { 28325, 10, -4 }, { -12237, 10, -4 }, { -17129, 10, -4 }, { -1513, 10, -3 }, { -1524, 10, -3 }, { -14777, 10, -4 }, { -26595, 10, -4 }, { -10902, 10, -4 }, { -13122, 10, -4 }, { 41739, 10, -4 }, { -37484, 10, -4 }, { -3731, 10, -3 }, { 61721, 10, -4 }, { 45707, 10, -4 }, { 5038, 10, -3 }, { 49754, 10, -4 }, { 61621, 10, -4 }, { 45353, 10, -4 }, { -36997, 10, -4 }, { -40543, 10, -4 }, { 6304, 10, -3 } }, y { { -1325, 10, -3 }, { 19896, 10, -4 }, { -6796, 10, -4 }, { 10612, 10, -4 }, { -2161, 10, -4 }, { 8761, 10, -4 }, { -10726, 10, -4 }, { -428, 10, -3 }, { 9401, 10, -4 }, { -16942, 10, -4 }, { -2158, 10, -4 }, { -4026, 10, -4 }, { -15374, 10, -4 }, { 21463, 10, -4 }, { 9632, 10, -4 }, { 5994, 10, -4 }, { 20482, 10, -4 }, { -2091, 10, -4 }, { -17938, 10, -4 }, { 321, 10, -4 }, { 4893, 10, -4 }, { -17693, 10, -4 }, { -5612, 10, -4 }, { -14482, 10, -4 }, { 10631, 10, -4 }, { 14681, 10, -4 }, { -3237, 10, -4 }, { -25732, 10, -4 }, { -24609, 10, -4 }, { 29337, 10, -4 }, { 18819, 10, -4 }, { 2838, 10, -4 }, { 24822, 10, -4 }, { 26715, 10, -4 }, { -21437, 10, -4 }, { -25443, 10, -4 }, { 2072, 10, -4 }, { 9484, 10, -4 }, { -7419, 10, -4 }, { 13583, 10, -4 }, { -26751, 10, -4 }, { -17874, 10, -4 }, { -13593, 10, -4 }, { -15805, 10, -4 }, { -23656, 10, -4 }, { 19596, 10, -4 }, { 10143, 10, -4 }, { 12039, 10, -4 }, { 16034, 10, -4 }, { 24352, 10, -4 }, { -2186, 10, -4 } }, z { { -16065, 10, -4 }, { -14002, 10, -4 }, { 16084, 10, -4 }, { -1521, 10, -3 }, { -5311, 10, -4 }, { 12326, 10, -4 }, { 3905, 10, -4 }, { -6903, 10, -4 }, { -4897, 10, -4 }, { -2249, 10, -4 }, { 4764, 10, -4 }, { -7867, 10, -4 }, { 4472, 10, -4 }, { -53, 10, -3 }, { -252, 10, -3 }, { 3292, 10, -4 }, { 888, 10, -4 }, { 7226, 10, -4 }, { -5061, 10, -4 }, { -22191, 10, -4 }, { 5434, 10, -4 }, { -5293, 10, -4 }, { 1538, 10, -4 }, { 15146, 10, -4 }, { 14648, 10, -4 }, { 12574, 10, -4 }, { 58, 10, -2 }, { 707, 10, -4 }, { 525, 10, -3 }, { 5366, 10, -4 }, { 2989, 10, -4 }, { 12794, 10, -4 }, { -7888, 10, -4 }, { 9425, 10, -4 }, { 4891, 10, -4 }, { -12244, 10, -4 }, { -23115, 10, -4 }, { -25479, 10, -4 }, { -29468, 10, -4 }, { -13613, 10, -4 }, { -421, 10, -4 }, { -15637, 10, -4 }, { 17575, 10, -4 }, { 24604, 10, -4 }, { 9207, 10, -4 }, { 8471, 10, -4 }, { 17087, 10, -4 }, { 23958, 10, -4 }, { 22976, 10, -4 }, { 7491, 10, -4 }, { -3369, 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 "002F187D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 695622, 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 { 66089, 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 { "1100329 8 18264488558154167827", "11578080 2 17315631790567633750", "11796584 16 15864070970678357465", "11961588 58 11743541185719046454", "12236239 1 18408887338693877761", "12251169 10 18412545418427695727", "12403814 3 17894628154313448749", "12422481 6 18341611452121715368", "12553582 1 18408317795976382044", "12596602 18 18272932734567345849", "12633257 1 18187365458375933891", "12670546 177 10881403118784192682", "12788726 201 18338815445624219273", "13140716 1 18198903797912008361", "13224815 77 18271800220394996948", "13544653 18 17313382297082722818", "13965767 371 17767430992746187001", "14341114 176 18334293141672360810", "14341114 328 18407761443171764210", "14739800 52 17843681307915002232", "14787075 74 17894352193932373210", "14790565 3 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label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2716, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 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 { "28", "1 -0.3", "10 0.05", "11 -0.04", "12 0.09", "13 0.05", "14 -0.05", "15 0.47", "16 0.14", "17 0.09", "18 0.38", "2 -0.3", "21 -0.28", "22 0.14", "23 -0.12", "26 0.42", "27 0.71", "28 0.1", "29 0.1", "3 -0.3", "30 0.1", "4 -0.68", "40 0.4", "5 -0.68", "51 0.4", "6 -0.43", "7 -0.57", "8 0.05", "9 0.05" } }, { 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 { 28, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 7 acceptor", "3 18 24 25 hydrophobe", "5 6 21 23 26 27 rings", "6 12 16 19 21 22 23 rings", "7 2 8 9 12 14 16 17 rings", "8 1 3 8 9 10 11 13 15 rings" } } }, count { heavy-atom 27, 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 1 } } }