PC-Compounds ::= { { id { id cid 5340604 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15 }, aid2 { 5, 11, 3, 30, 14, 6, 7, 10, 8, 9, 8, 16, 9, 17, 18, 19, 12, 20, 13, 21, 22, 14, 23, 24, 25, 26, 15, 27, 28, 29 }, order { single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 3, ltop -1, lbottom 2, right 14, rtop 15, rbottom 12, parity opposite, type planar }, planar { left 10, ltop 4, lbottom 20, right 12, rtop 14, rbottom 23, parity same, type planar } }, 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 }, conformers { { x { { -33418, 10, -4 }, { 26095, 10, -4 }, { 28234, 10, -4 }, { 6216, 10, -4 }, { -20362, 10, -4 }, { -2042, 10, -4 }, { 1457, 10, -4 }, { -15422, 10, -4 }, { -11923, 10, -4 }, { 20346, 10, -4 }, { -3651, 10, -3 }, { 30773, 10, -4 }, { -48661, 10, -4 }, { 28455, 10, -4 }, { 26762, 10, -4 }, { 1692, 10, -4 }, { 7724, 10, -4 }, { -21948, 10, -4 }, { -15453, 10, -4 }, { 22144, 10, -4 }, { -28299, 10, -4 }, { -38629, 10, -4 }, { 41017, 10, -4 }, { -51388, 10, -4 }, { -57206, 10, -4 }, { -46741, 10, -4 }, { 34632, 10, -4 }, { 16977, 10, -4 }, { 27417, 10, -4 }, { 26152, 10, -4 } }, y { { 1695, 10, -4 }, { -27205, 10, -4 }, { -14742, 10, -4 }, { 12986, 10, -4 }, { 5413, 10, -4 }, { 19546, 10, -4 }, { 2714, 10, -4 }, { 15733, 10, -4 }, { -1098, 10, -4 }, { 17018, 10, -4 }, { -11957, 10, -4 }, { 8922, 10, -4 }, { -15991, 10, -4 }, { -5262, 10, -4 }, { -7772, 10, -4 }, { 27595, 10, -4 }, { -222, 10, -3 }, { 20836, 10, -4 }, { -8936, 10, -4 }, { 27433, 10, -4 }, { -18659, 10, -4 }, { -13075, 10, -4 }, { 12367, 10, -4 }, { -26401, 10, -4 }, { -9589, 10, -4 }, { -14796, 10, -4 }, { -14512, 10, -4 }, { -12293, 10, -4 }, { 1553, 10, -4 }, { -33084, 10, -4 } }, z { { -238, 10, -4 }, { 515, 10, -4 }, { 6443, 10, -4 }, { 2786, 10, -4 }, { 758, 10, -4 }, { -6199, 10, -4 }, { 10776, 10, -4 }, { -7221, 10, -4 }, { 9756, 10, -4 }, { 3864, 10, -4 }, { 2524, 10, -4 }, { 1535, 10, -4 }, { -5554, 10, -4 }, { -2457, 10, -4 }, { -17287, 10, -4 }, { -12474, 10, -4 }, { 18147, 10, -4 }, { -14253, 10, -4 }, { 16392, 10, -4 }, { 6388, 10, -4 }, { -317, 10, -4 }, { 13215, 10, -4 }, { 2245, 10, -4 }, { -3596, 10, -4 }, { -3122, 10, -4 }, { -16269, 10, -4 }, { -20793, 10, -4 }, { -19152, 10, -4 }, { -22967, 10, -4 }, { 8256, 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 "00517DBC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 507717, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "11543360 7 13623810596246604721", "11769659 78 18343300375196896377", "11796584 16 17703230728228618231", "122479 349 9367342643773795493", "12644460 14 15266494200473834491", "12670546 177 17241329221455950655", "12824470 246 18201723942321302987", "13464513 79 18201723989634625350", "13583140 156 16128369351196822651", "14251705 54 18197498428641480598", "14251717 144 18339360871941735003", "14252887 29 17846788424726620476", "14350558 41 18201445843078220757", "15342816 4 18411703205263504551", "15477762 27 18337389460641558313", "15757776 16 18411985780025902422", "16945 1 18041294234771999832", "17834074 16 18340207504865008195", "20201158 50 18334580135655478160", "20281475 54 18411141298934264937", "20645476 183 14851605530757789249", "20645477 70 18272933868681350087", "20871998 22 18408601487425365933", "21501502 16 18336834082662992240", "21503847 285 8430057372354135967", "23402539 116 17894899742143919124", "23557571 272 17458611320291699957", "23559900 14 17760354502125062434", "2871803 45 18335701667264140942", "33824 294 18339920544982627210", "4047638 21 8213877989097216193", "4463277 69 18201439198937855127", "449060 23 18333730234663317933", "58051976 378 18265057018856682428", "581208 293 18339078306148891248", "7364860 26 18121501525043880081", "76465 3 18335693906379699378", "81228 2 17967253070323873529", "94968 8 18341337763957720102" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29197, 10, -2 }, { 717, 10, -2 }, { 227, 10, -2 }, { 109, 10, -2 }, { 668, 10, -2 }, { 7, 10, -1 }, { -23, 10, -2 }, { 453, 10, -2 }, { -107, 10, -2 }, { -94, 10, -2 }, { -22, 10, -2 }, { -4, 10, -1 }, { 11, 10, -2 }, { 19, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 594802, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1702, 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 "2012.02.08" }, value ivec { 1, 26, 29, 28, 30, 19, 31, 2, 27, 16, 24, 21, 20, 11, 25, 13, 3, 17, 14, 4, 22, 23, 18, 15, 9, 12, 7, 32, 8, 5, 10, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.36", "10 -0.18", "11 0.28", "12 -0.14", "14 0.37", "15 0.06", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.34", "20 0.15", "23 0.15", "3 -0.51", "30 0.4", "4 0.03", "5 0.08", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 10, 0 } }, { 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 { "4", "1 1 acceptor", "1 2 anion", "1 3 acceptor", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 15, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }