PC-Compounds ::= { { id { id cid 23378546 }, 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 }, element { o, o, o, 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, 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, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30, 30, 30 }, aid2 { 19, 25, 49, 27, 30, 6, 16, 20, 17, 19, 39, 7, 8, 9, 12, 10, 13, 11, 15, 11, 17, 19, 14, 31, 32, 16, 21, 18, 33, 34, 18, 22, 23, 35, 36, 24, 25, 37, 38, 26, 40, 29, 41, 28, 42, 27, 43, 44, 45, 28, 46, 29, 47, 48, 50, 51, 52 }, order { double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -22877, 10, -4 }, { 26293, 10, -4 }, { -64117, 10, -4 }, { 24718, 10, -4 }, { -1407, 10, -4 }, { 13799, 10, -4 }, { 18, 10, -4 }, { 18734, 10, -4 }, { -9482, 10, -4 }, { 9432, 10, -4 }, { -435, 10, -3 }, { -4998, 10, -4 }, { 32983, 10, -4 }, { -1746, 10, -3 }, { -2387, 10, -3 }, { 36404, 10, -4 }, { 11832, 10, -4 }, { -27959, 10, -4 }, { -11128, 10, -4 }, { 24568, 10, -4 }, { 43334, 10, -4 }, { -33643, 10, -4 }, { 4963, 10, -3 }, { -41466, 10, -4 }, { 26129, 10, -4 }, { 56614, 10, -4 }, { -51023, 10, -4 }, { 59693, 10, -4 }, { -47087, 10, -4 }, { -73312, 10, -4 }, { -718, 10, -3 }, { 195, 10, -3 }, { -15091, 10, -4 }, { -21211, 10, -4 }, { 18179, 10, -4 }, { 15725, 10, -4 }, { 15943, 10, -4 }, { 32889, 10, -4 }, { -3384, 10, -4 }, { 41134, 10, -4 }, { -30961, 10, -4 }, { 52222, 10, -4 }, { -44481, 10, -4 }, { 35642, 10, -4 }, { 18225, 10, -4 }, { 64598, 10, -4 }, { 70072, 10, -4 }, { -53915, 10, -4 }, { 27484, 10, -4 }, { -83261, 10, -4 }, { -71182, 10, -4 }, { -73719, 10, -4 } }, y { { 30878, 10, -4 }, { -47975, 10, -4 }, { -11367, 10, -4 }, { -11983, 10, -4 }, { 3937, 10, -3 }, { -3691, 10, -4 }, { -6809, 10, -4 }, { 934, 10, -3 }, { 3827, 10, -4 }, { 19654, 10, -4 }, { 16729, 10, -4 }, { -21103, 10, -4 }, { 8685, 10, -4 }, { -22461, 10, -4 }, { 209, 10, -4 }, { -477, 10, -3 }, { 34346, 10, -4 }, { -12642, 10, -4 }, { 29473, 10, -4 }, { -26356, 10, -4 }, { 18276, 10, -4 }, { 8457, 10, -4 }, { -9149, 10, -4 }, { -16391, 10, -4 }, { -34, 10, -1 }, { 1406, 10, -3 }, { -7695, 10, -4 }, { 54, 10, -3 }, { 4632, 10, -4 }, { -2087, 10, -4 }, { -24117, 10, -4 }, { -28135, 10, -4 }, { -20441, 10, -4 }, { -3274, 10, -3 }, { 36537, 10, -4 }, { 38977, 10, -4 }, { -2938, 10, -3 }, { -29, 10, -1 }, { 49081, 10, -4 }, { 28868, 10, -4 }, { 17956, 10, -4 }, { -19642, 10, -4 }, { -262, 10, -2 }, { -31411, 10, -4 }, { -31815, 10, -4 }, { 21433, 10, -4 }, { -2532, 10, -4 }, { 1175, 10, -3 }, { -52462, 10, -4 }, { -6623, 10, -4 }, { -361, 10, -4 }, { 7242, 10, -4 } }, z { { 8129, 10, -4 }, { 5888, 10, -4 }, { -2086, 10, -4 }, { -266, 10, -3 }, { 536, 10, -3 }, { -1296, 10, -4 }, { -542, 10, -4 }, { -673, 10, -4 }, { 184, 10, -4 }, { 1124, 10, -4 }, { 1782, 10, -4 }, { -551, 10, -4 }, { -1797, 10, -4 }, { 8256, 10, -4 }, { -611, 10, -4 }, { -3056, 10, -4 }, { 281, 10, -3 }, { 3669, 10, -4 }, { 5277, 10, -4 }, { -4576, 10, -4 }, { -1832, 10, -4 }, { -6393, 10, -4 }, { -4389, 10, -4 }, { 3423, 10, -4 }, { 85, 10, -2 }, { -3156, 10, -4 }, { -1721, 10, -4 }, { -4422, 10, -4 }, { -6808, 10, -4 }, { -7832, 10, -4 }, { -10868, 10, -4 }, { 381, 10, -3 }, { 18778, 10, -4 }, { 7582, 10, -4 }, { 11433, 10, -4 }, { -629, 10, -3 }, { -10539, 10, -4 }, { -11228, 10, -4 }, { 7555, 10, -4 }, { -864, 10, -4 }, { -10943, 10, -4 }, { -5278, 10, -4 }, { 7015, 10, -4 }, { 13285, 10, -4 }, { 1573, 10, -3 }, { -3192, 10, -4 }, { -5418, 10, -4 }, { -11325, 10, -4 }, { 14432, 10, -4 }, { -7266, 10, -4 }, { -18436, 10, -4 }, { -2108, 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 "0164BA7200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1018539, 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 { 61199, 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 { "10006869 2 18412254026582819922", "10050765 1 18195246607473790804", "10411042 1 18194680354453830562", "10906281 52 18269015187496321629", "10967382 1 18339645641295492192", "1100329 8 18196092368128072350", "11513181 2 17986674761895967535", "11578080 2 17242441725338757006", "11719270 70 18408597068204952250", "11963148 33 18335692892705029979", "12011746 2 18411984692987700573", "12107183 9 17619070529686509587", "12166972 35 18041000661067641132", "12236239 1 17489593394010585749", "12516196 113 18343301500246368717", "12553582 1 18341880918264358422", "12788726 201 18339077094809806696", "12838862 33 18339907316705148308", "13140716 1 18123755510884538888", "13402501 40 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-267, 10, -2 }, { 143, 10, -2 }, { 19, 10, -2 }, { 6, 10, -2 }, { -21, 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 { 1345087, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3097, 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, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.57", "10 -0.14", "11 0.09", "12 0.14", "14 0.14", "16 -0.15", "17 0.44", "18 -0.14", "19 0.54", "2 -0.68", "20 0.26", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "26 -0.15", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.28", "39 0.37", "4 0.05", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.4", "5 -0.73", "6 -0.15", "7 -0.14" } }, { 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 { 38, 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 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 5 donor", "5 4 6 8 13 16 rings", "5 5 10 11 17 19 rings", "6 13 16 21 23 26 28 rings", "6 15 18 22 24 27 29 rings", "6 6 7 8 9 10 11 rings", "6 7 9 12 14 15 18 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }