PC-Compounds ::= { { id { id cid 70520320 }, 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 }, element { f, 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, 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, 3, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 19, 11, 50, 15, 52, 21, 26, 57, 28, 8, 11, 13, 18, 9, 12, 29, 10, 17, 30, 15, 16, 31, 14, 21, 14, 32, 33, 15, 34, 35, 22, 36, 37, 20, 23, 24, 19, 38, 39, 40, 41, 42, 20, 43, 25, 26, 44, 45, 46, 47, 48, 49, 27, 51, 28, 53, 54, 55, 28, 56 }, order { single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 11, bottom 13, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 12, bottom 9, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 17, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 16, bottom 15, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 7, bottom 14, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 11, top 12, bottom 22, below 36, parity any, type tetrahedral }, tetrahedral { center 15, above 3, top 10, bottom 13, below 37, parity any, type tetrahedral }, tetrahedral { center 16, above 10, top 20, bottom 23, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 1, top 17, bottom 20, below 43, 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 }, conformers { { x { { 33074, 10, -4 }, { -31468, 10, -4 }, { 8491, 10, -4 }, { -42903, 10, -4 }, { -67374, 10, -4 }, { 62503, 10, -4 }, { -1845, 10, -3 }, { -9581, 10, -4 }, { 4331, 10, -4 }, { 11833, 10, -4 }, { -3168, 10, -3 }, { -18417, 10, -4 }, { -11462, 10, -4 }, { -32871, 10, -4 }, { 2883, 10, -4 }, { 26377, 10, -4 }, { 125, 10, -2 }, { -2062, 10, -3 }, { 26448, 10, -4 }, { 33545, 10, -4 }, { -43741, 10, -4 }, { -39709, 10, -4 }, { 25917, 10, -4 }, { 34306, 10, -4 }, { 45121, 10, -4 }, { -56867, 10, -4 }, { 45816, 10, -4 }, { 51995, 10, -4 }, { -8021, 10, -4 }, { 316, 10, -3 }, { 13384, 10, -4 }, { -17472, 10, -4 }, { -15562, 10, -4 }, { -10832, 10, -4 }, { -17284, 10, -4 }, { -38244, 10, -4 }, { 2517, 10, -4 }, { 7462, 10, -4 }, { 13258, 10, -4 }, { -26199, 10, -4 }, { -11223, 10, -4 }, { -26102, 10, -4 }, { 25911, 10, -4 }, { -34301, 10, -4 }, { -39755, 10, -4 }, { -50073, 10, -4 }, { 2005, 10, -3 }, { 36004, 10, -4 }, { 21588, 10, -4 }, { -30789, 10, -4 }, { 30633, 10, -4 }, { 305, 10, -3 }, { 4984, 10, -3 }, { -59285, 10, -4 }, { -56669, 10, -4 }, { 50973, 10, -4 }, { -75658, 10, -4 } }, y { { 31266, 10, -4 }, { -1618, 10, -4 }, { -287, 10, -2 }, { -18783, 10, -4 }, { -7764, 10, -4 }, { -3127, 10, -4 }, { -3501, 10, -4 }, { 8598, 10, -4 }, { 7988, 10, -4 }, { -4995, 10, -4 }, { 801, 10, -4 }, { 20701, 10, -4 }, { -15957, 10, -4 }, { 15924, 10, -4 }, { -17688, 10, -4 }, { -5815, 10, -4 }, { 20558, 10, -4 }, { -5183, 10, -4 }, { 20001, 10, -4 }, { 7413, 10, -4 }, { -6951, 10, -4 }, { 24448, 10, -4 }, { -7779, 10, -4 }, { -17677, 10, -4 }, { 8153, 10, -4 }, { 591, 10, -4 }, { -16976, 10, -4 }, { -3927, 10, -4 }, { 8643, 10, -4 }, { 7759, 10, -4 }, { -4018, 10, -4 }, { 23669, 10, -4 }, { 29343, 10, -4 }, { -15539, 10, -4 }, { -24999, 10, -4 }, { 17425, 10, -4 }, { -20526, 10, -4 }, { 29545, 10, -4 }, { 21881, 10, -4 }, { 3125, 10, -4 }, { -5912, 10, -4 }, { -14374, 10, -4 }, { 20446, 10, -4 }, { 23987, 10, -4 }, { 34953, 10, -4 }, { 21714, 10, -4 }, { -107, 10, -4 }, { -7461, 10, -4 }, { -17473, 10, -4 }, { -11193, 10, -4 }, { -2765, 10, -3 }, { -36532, 10, -4 }, { 1765, 10, -3 }, { 3564, 10, -4 }, { 9097, 10, -4 }, { -25918, 10, -4 }, { -2774, 10, -4 } }, z { { 3659, 10, -4 }, { -18861, 10, -4 }, { -5206, 10, -4 }, { 275, 10, -3 }, { 4006, 10, -4 }, { -14708, 10, -4 }, { 2097, 10, -4 }, { -1556, 10, -4 }, { 4861, 10, -4 }, { 144, 10, -4 }, { -4843, 10, -4 }, { 1515, 10, -4 }, { -3466, 10, -4 }, { -1378, 10, -4 }, { 1955, 10, -4 }, { 65, 10, -2 }, { 1565, 10, -4 }, { 17395, 10, -4 }, { 7621, 10, -4 }, { 3298, 10, -4 }, { -502, 10, -4 }, { -12028, 10, -4 }, { 21838, 10, -4 }, { 1186, 10, -4 }, { -3469, 10, -4 }, { -372, 10, -4 }, { -5564, 10, -4 }, { -8438, 10, -4 }, { -12469, 10, -4 }, { 15741, 10, -4 }, { -10733, 10, -4 }, { 1203, 10, -3 }, { -458, 10, -3 }, { -1442, 10, -3 }, { -1294, 10, -4 }, { 806, 10, -3 }, { 12514, 10, -4 }, { 5318, 10, -4 }, { -9311, 10, -4 }, { 21816, 10, -4 }, { 22932, 10, -4 }, { 19694, 10, -4 }, { 18544, 10, -4 }, { -21543, 10, -4 }, { -8894, 10, -4 }, { -13933, 10, -4 }, { 26966, 10, -4 }, { 26163, 10, -4 }, { 24567, 10, -4 }, { -20388, 10, -4 }, { 347, 10, -3 }, { -3304, 10, -4 }, { -5752, 10, -4 }, { -10591, 10, -4 }, { 6418, 10, -4 }, { -8868, 10, -4 }, { 2989, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04340E0000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 96822, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 61004, 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 17967536778492843072", "10498660 4 18336825291054626916", "11963148 33 18409443717839278107", "12011746 2 18408045112766006126", "12403259 226 18411131424672881417", "12403259 415 18411693288168336425", "12553582 1 18341880888109877421", "12592029 89 18412823577689939963", "12596602 18 13839983317909131765", "12788726 201 18334573500052539961", "13140716 1 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release "2012.11.26" }, value fval { 297, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.34", "11 0.34", "15 0.28", "16 0.28", "19 0.48", "2 -0.68", "20 -0.28", "21 0.45", "24 -0.29", "25 -0.14", "26 0.34", "27 -0.14", "28 0.54", "3 -0.68", "4 -0.57", "5 -0.68", "50 0.4", "51 0.15", "52 0.4", "53 0.15", "56 0.15", "57 0.4", "6 -0.57" } }, { 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 { 34, 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 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "5 7 8 11 12 14 rings", "6 16 20 24 25 27 28 rings", "6 7 8 9 10 13 15 rings", "6 9 10 16 17 19 20 rings" } } }, count { heavy-atom 28, atom-chiral 9, atom-chiral-def 7, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }