PC-Compounds ::= { { id { id cid 3026 }, 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 }, element { o, o, o, o, 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, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 9, 15, 10, 16, 15, 16, 7, 9, 21, 22, 8, 10, 23, 24, 13, 25, 26, 14, 27, 28, 29, 30, 31, 32, 12, 15, 17, 16, 18, 33, 34, 35, 36, 37, 38, 19, 39, 20, 40, 20, 41, 42 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 2543, 10, -4 }, { 2442, 10, -4 }, { -1816, 10, -4 }, { -1826, 10, -4 }, { 21854, 10, -4 }, { 21843, 10, -4 }, { 24625, 10, -4 }, { 24621, 10, -4 }, { 14968, 10, -4 }, { 14956, 10, -4 }, { -17577, 10, -4 }, { -17581, 10, -4 }, { 31887, 10, -4 }, { 31885, 10, -4 }, { -4889, 10, -4 }, { -5133, 10, -4 }, { -29656, 10, -4 }, { -29664, 10, -4 }, { -41739, 10, -4 }, { -41742, 10, -4 }, { 31228, 10, -4 }, { 15456, 10, -4 }, { 31214, 10, -4 }, { 1544, 10, -3 }, { 30723, 10, -4 }, { 15252, 10, -4 }, { 30721, 10, -4 }, { 1525, 10, -3 }, { 13201, 10, -4 }, { 21267, 10, -4 }, { 13134, 10, -4 }, { 21211, 10, -4 }, { 25926, 10, -4 }, { 33778, 10, -4 }, { 41518, 10, -4 }, { 25921, 10, -4 }, { 3378, 10, -3 }, { 41514, 10, -4 }, { -29789, 10, -4 }, { -29811, 10, -4 }, { -51143, 10, -4 }, { -5115, 10, -3 } }, y { { -13257, 10, -4 }, { 13244, 10, -4 }, { 391, 10, -3 }, { -3919, 10, -4 }, { -274, 10, -2 }, { 2741, 10, -3 }, { -24224, 10, -4 }, { 24249, 10, -4 }, { -15804, 10, -4 }, { 15808, 10, -4 }, { -1464, 10, -4 }, { 1466, 10, -4 }, { -3566, 10, -3 }, { 35692, 10, -4 }, { -3086, 10, -4 }, { 3055, 10, -4 }, { -2931, 10, -4 }, { 2925, 10, -4 }, { -1471, 10, -4 }, { 1458, 10, -4 }, { -29728, 10, -4 }, { -36293, 10, -4 }, { 29735, 10, -4 }, { 36298, 10, -4 }, { -15148, 10, -4 }, { -22309, 10, -4 }, { 15174, 10, -4 }, { 22336, 10, -4 }, { -18455, 10, -4 }, { -6847, 10, -4 }, { 18431, 10, -4 }, { 6824, 10, -4 }, { -44836, 10, -4 }, { -33167, 10, -4 }, { -3766, 10, -3 }, { 44867, 10, -4 }, { 33209, 10, -4 }, { 3769, 10, -3 }, { -5228, 10, -4 }, { 5219, 10, -4 }, { -2616, 10, -4 }, { 2597, 10, -4 } }, z { { 9179, 10, -4 }, { -9152, 10, -4 }, { 23883, 10, -4 }, { -23887, 10, -4 }, { 8527, 10, -4 }, { -857, 10, -3 }, { -614, 10, -3 }, { 6099, 10, -4 }, { 15585, 10, -4 }, { -15614, 10, -4 }, { 6819, 10, -4 }, { -682, 10, -3 }, { -1304, 10, -3 }, { 12986, 10, -4 }, { 14356, 10, -4 }, { -14225, 10, -4 }, { 1364, 10, -3 }, { -13636, 10, -4 }, { 6822, 10, -4 }, { -6815, 10, -4 }, { 13705, 10, -4 }, { 9079, 10, -4 }, { -13756, 10, -4 }, { -9126, 10, -4 }, { -6894, 10, -4 }, { -11469, 10, -4 }, { 686, 10, -3 }, { 11434, 10, -4 }, { 26072, 10, -4 }, { 15183, 10, -4 }, { -26095, 10, -4 }, { -15189, 10, -4 }, { -12749, 10, -4 }, { -23529, 10, -4 }, { -8237, 10, -4 }, { 1269, 10, -3 }, { 23476, 10, -4 }, { 8177, 10, -4 }, { 24263, 10, -4 }, { -24261, 10, -4 }, { 12132, 10, -4 }, { -12121, 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 "00000BD200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 390205, 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 { 25372, 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 { "12788726 201 17327174347603291006", "1813 80 18057047895572372918", "22182313 1 17313101973806230315", "23419403 2 17606088772291691054", "23526113 38 17678203575220259198", "23557571 272 17612293170542497010", "23559900 14 17603876623357841117", "2748010 2 16950280707166598999", "394222 165 17703522089338725244", "4663303 62 18187082853943851139", "7364860 26 18187082854065176941", "81228 2 17398942778725757096", "84936 31 18339912792529864562" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38811, 10, -2 }, { 62, 10, -1 }, { 38, 10, -1 }, { 216, 10, -2 }, { 455, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -2 }, { -798, 10, -2 }, { 0, 10, 0 }, { -17, 10, -2 }, { 0, 10, 0 }, { 116, 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 { 781275, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2278, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 4, 15, 49, 36, 27, 43, 14, 16, 39, 59, 57, 26, 11, 60, 58, 25, 32, 50, 23, 3, 51, 13, 2, 30, 9, 66, 54, 19, 70, 42, 38, 63, 22, 24, 45, 29, 41, 64, 6, 61, 67, 44, 68, 31, 53, 46, 48, 10, 40, 47, 17, 28, 35, 69, 56, 62, 20, 21, 34, 52, 12, 37, 33, 5, 8, 55, 18, 65, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.43", "10 0.28", "11 0.09", "12 0.09", "15 0.63", "16 0.63", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.43", "20 -0.15", "3 -0.57", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "9 0.28" } }, { 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 { 1, 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 { "5", "1 13 hydrophobe", "1 14 hydrophobe", "1 3 acceptor", "1 4 acceptor", "6 11 12 17 18 19 20 rings" } } }, count { heavy-atom 20, 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 1 } } }