PC-Compounds ::= { { id { id cid 54664542 }, 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 }, element { o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 15, 52, 16, 18, 23, 31, 34, 10, 12, 16, 13, 14, 23, 18, 26, 27, 10, 11, 13, 35, 14, 36, 12, 15, 37, 18, 38, 39, 40, 22, 41, 42, 17, 19, 20, 43, 21, 44, 45, 21, 46, 47, 48, 49, 25, 50, 24, 25, 28, 51, 53, 54, 55, 56, 57, 58, 29, 30, 31, 59, 32, 60, 33, 33, 61, 62, 63, 64, 65 }, order { single, single, double, double, 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, double, 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, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 13, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 6, top 9, bottom 14, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 15, bottom 12, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 6, top 18, bottom 11, below 38, 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 }, conformers { { x { { 39447, 10, -4 }, { 23628, 10, -4 }, { 11611, 10, -4 }, { -24726, 10, -4 }, { -63112, 10, -4 }, { 24204, 10, -4 }, { -5473, 10, -4 }, { 31484, 10, -4 }, { 16417, 10, -4 }, { 15526, 10, -4 }, { 29062, 10, -4 }, { 30609, 10, -4 }, { 3479, 10, -4 }, { 1014, 10, -4 }, { 41243, 10, -4 }, { 27663, 10, -4 }, { 3685, 10, -3 }, { 23661, 10, -4 }, { 3689, 10, -3 }, { 51889, 10, -4 }, { 51936, 10, -4 }, { -5812, 10, -4 }, { -18977, 10, -4 }, { -2655, 10, -3 }, { -19896, 10, -4 }, { 26006, 10, -4 }, { 45734, 10, -4 }, { -40878, 10, -4 }, { -45261, 10, -4 }, { -50065, 10, -4 }, { -58831, 10, -4 }, { -63635, 10, -4 }, { -68017, 10, -4 }, { -7712, 10, -3 }, { 16799, 10, -4 }, { 18939, 10, -4 }, { 27895, 10, -4 }, { 41094, 10, -4 }, { -1081, 10, -4 }, { 4538, 10, -4 }, { 50368, 10, -4 }, { 42539, 10, -4 }, { 3516, 10, -3 }, { 34817, 10, -4 }, { 30665, 10, -4 }, { 58227, 10, -4 }, { 54124, 10, -4 }, { 54087, 10, -4 }, { 5827, 10, -3 }, { -1135, 10, -4 }, { -24823, 10, -4 }, { 47302, 10, -4 }, { 27116, 10, -4 }, { 15413, 10, -4 }, { 31511, 10, -4 }, { 51205, 10, -4 }, { 47666, 10, -4 }, { 49242, 10, -4 }, { -38187, 10, -4 }, { -4686, 10, -3 }, { -70782, 10, -4 }, { -7869, 10, -3 }, { -78742, 10, -4 }, { -82834, 10, -4 }, { -80669, 10, -4 } }, y { { 39815, 10, -4 }, { -18531, 10, -4 }, { -438, 10, -4 }, { 19931, 10, -4 }, { -8623, 10, -4 }, { -1038, 10, -4 }, { 12892, 10, -4 }, { 1918, 10, -4 }, { 21618, 10, -4 }, { 7858, 10, -4 }, { 20911, 10, -4 }, { 599, 10, -3 }, { 23103, 10, -4 }, { 4265, 10, -4 }, { 2602, 10, -3 }, { -13856, 10, -4 }, { -22052, 10, -4 }, { 2204, 10, -4 }, { -37375, 10, -4 }, { -22379, 10, -4 }, { -36964, 10, -4 }, { -5298, 10, -4 }, { 1218, 10, -3 }, { 1069, 10, -4 }, { -6947, 10, -4 }, { -1596, 10, -4 }, { 5122, 10, -4 }, { -112, 10, -3 }, { -3867, 10, -4 }, { -446, 10, -4 }, { -5942, 10, -4 }, { -2518, 10, -4 }, { -5268, 10, -4 }, { -10638, 10, -4 }, { 29644, 10, -4 }, { 8148, 10, -4 }, { 27072, 10, -4 }, { 2963, 10, -4 }, { 32933, 10, -4 }, { 21956, 10, -4 }, { 24828, 10, -4 }, { 20745, 10, -4 }, { -19812, 10, -4 }, { -40889, 10, -4 }, { -43, 10, -1 }, { -15478, 10, -4 }, { -2136, 10, -3 }, { -3794, 10, -3 }, { -43905, 10, -4 }, { -11983, 10, -4 }, { -15146, 10, -4 }, { 42844, 10, -4 }, { 6955, 10, -4 }, { -4176, 10, -4 }, { -10183, 10, -4 }, { -345, 10, -3 }, { 13978, 10, -4 }, { 7166, 10, -4 }, { -4469, 10, -4 }, { 174, 10, -3 }, { -1977, 10, -4 }, { -677, 10, -3 }, { -12655, 10, -4 }, { -162, 10, -3 }, { -19423, 10, -4 } }, z { { 9789, 10, -4 }, { 22378, 10, -4 }, { -16303, 10, -4 }, { -5529, 10, -4 }, { -2173, 10, -3 }, { 724, 10, -3 }, { 5213, 10, -4 }, { -28126, 10, -4 }, { 8091, 10, -4 }, { 15015, 10, -4 }, { -618, 10, -4 }, { -3837, 10, -4 }, { 18, 10, -4 }, { 13769, 10, -4 }, { 7131, 10, -4 }, { 11638, 10, -4 }, { 2403, 10, -4 }, { -16575, 10, -4 }, { 4197, 10, -4 }, { 5838, 10, -4 }, { 805, 10, -4 }, { 20161, 10, -4 }, { 2095, 10, -4 }, { 8965, 10, -4 }, { 17493, 10, -4 }, { -41165, 10, -4 }, { -27991, 10, -4 }, { 6343, 10, -4 }, { -6611, 10, -4 }, { 16818, 10, -4 }, { -9091, 10, -4 }, { 14338, 10, -4 }, { 1384, 10, -4 }, { -23547, 10, -4 }, { 15555, 10, -4 }, { 25417, 10, -4 }, { -9621, 10, -4 }, { -3989, 10, -4 }, { 1691, 10, -4 }, { -10798, 10, -4 }, { 1201, 10, -4 }, { 16642, 10, -4 }, { -821, 10, -3 }, { 1437, 10, -3 }, { -2814, 10, -4 }, { 209, 10, -4 }, { 16521, 10, -4 }, { -9898, 10, -4 }, { 638, 10, -3 }, { 27279, 10, -4 }, { 22642, 10, -4 }, { 14654, 10, -4 }, { -47893, 10, -4 }, { -40398, 10, -4 }, { -45113, 10, -4 }, { -23966, 10, -4 }, { -21897, 10, -4 }, { -38154, 10, -4 }, { -14854, 10, -4 }, { 26977, 10, -4 }, { 22499, 10, -4 }, { 168, 10, -4 }, { -34186, 10, -4 }, { -21098, 10, -4 }, { -18052, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03421D5E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1169105, 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 { 5638, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10319926 262 15482677853793539187", "11135609 12 17060062506256164836", "11763715 3 17907318567714426426", "11796584 16 17846502565036914351", "12107183 9 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18339941315714061240", "6669772 16 18268434697793249264", "70251023 43 18335986346370779754" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65541, 10, -2 }, { 1571, 10, -2 }, { 325, 10, -2 }, { 283, 10, -2 }, { 2976, 10, -2 }, { 53, 10, -2 }, { -318, 10, -2 }, { 816, 10, -2 }, { -59, 10, -1 }, { -77, 10, -1 }, { 111, 10, -2 }, { -63, 10, -2 }, { 26, 10, -2 }, { -12, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1422784, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3606, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 22, 8, 9, 5, 13, 17, 15, 2, 21, 6, 4, 16, 11, 3, 20, 7, 18, 10, 19, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.68", "10 0.44", "12 0.36", "13 0.3", "14 -0.03", "15 0.28", "16 0.58", "17 0.05", "18 0.57", "2 -0.57", "22 -0.15", "23 0.62", "24 -0.01", "25 -0.15", "26 0.3", "27 0.3", "28 0.03", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.08", "32 -0.15", "33 -0.15", "34 0.28", "4 -0.57", "5 -0.36", "50 0.15", "51 0.15", "52 0.4", "59 0.15", "6 -0.66", "60 0.15", "61 0.15", "62 0.15", "7 -0.47", "8 -0.66" } }, { 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 { 86, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "4 17 19 20 21 rings", "5 6 9 10 11 12 rings", "5 7 9 10 13 14 rings", "6 28 29 30 31 32 33 rings", "6 7 14 22 23 24 25 rings" } } }, count { heavy-atom 34, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }