PC-Compounds ::= { { id { id cid 54693383 }, 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 }, element { s, s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 8, 9, 9, 11, 12, 12, 14, 14, 14, 15, 15, 16, 16, 16, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 8, 10, 10, 14, 11, 30, 13, 7, 13, 24, 18, 8, 9, 11, 10, 18, 12, 13, 25, 15, 26, 27, 17, 28, 17, 19, 20, 29, 21, 31, 22, 32, 23, 33, 23, 34, 35 }, order { single, single, single, single, single, single, double, single, single, single, triple, double, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 15, ltop 14, lbottom 28, right 17, rtop 29, rbottom 16, parity opposite, 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, 31, 32, 33, 34, 35 }, conformers { { x { { -14497, 10, -4 }, { -671, 10, -4 }, { -29262, 10, -4 }, { -377, 10, -2 }, { -26053, 10, -4 }, { -8648, 10, -4 }, { -20635, 10, -4 }, { -21907, 10, -4 }, { -13582, 10, -4 }, { -964, 10, -3 }, { -28589, 10, -4 }, { -33856, 10, -4 }, { -32755, 10, -4 }, { 14294, 10, -4 }, { 21687, 10, -4 }, { 31293, 10, -4 }, { 24116, 10, -4 }, { -10857, 10, -4 }, { 3251, 10, -3 }, { 36875, 10, -4 }, { 39311, 10, -4 }, { 43675, 10, -4 }, { 44893, 10, -4 }, { -25019, 10, -4 }, { -39095, 10, -4 }, { 20709, 10, -4 }, { 11622, 10, -4 }, { 25373, 10, -4 }, { 20617, 10, -4 }, { -34105, 10, -4 }, { 28139, 10, -4 }, { 36031, 10, -4 }, { 40217, 10, -4 }, { 48022, 10, -4 }, { 50178, 10, -4 } }, y { { 12828, 10, -4 }, { 35467, 10, -4 }, { -11554, 10, -4 }, { -27966, 10, -4 }, { -8174, 10, -4 }, { 20274, 10, -4 }, { 1395, 10, -4 }, { -88, 10, -4 }, { 13128, 10, -4 }, { 20316, 10, -4 }, { -11088, 10, -4 }, { -20386, 10, -4 }, { -1926, 10, -3 }, { 30969, 10, -4 }, { 2003, 10, -3 }, { -3025, 10, -4 }, { 8034, 10, -4 }, { 17075, 10, -4 }, { -3283, 10, -4 }, { -13241, 10, -4 }, { -13759, 10, -4 }, { -23717, 10, -4 }, { -23976, 10, -4 }, { -6919, 10, -4 }, { -2905, 10, -3 }, { 39823, 10, -4 }, { 28263, 10, -4 }, { 22506, 10, -4 }, { 6035, 10, -4 }, { -19616, 10, -4 }, { 4333, 10, -4 }, { -13197, 10, -4 }, { -13993, 10, -4 }, { -31674, 10, -4 }, { -32139, 10, -4 } }, z { { -17593, 10, -4 }, { -3229, 10, -4 }, { -28896, 10, -4 }, { 15044, 10, -4 }, { 1288, 10, -3 }, { 32559, 10, -4 }, { 4417, 10, -4 }, { -924, 10, -3 }, { 813, 10, -3 }, { -295, 10, -3 }, { -15188, 10, -4 }, { -7045, 10, -4 }, { 7905, 10, -4 }, { -1255, 10, -3 }, { -5483, 10, -4 }, { -4443, 10, -4 }, { -10999, 10, -4 }, { 21624, 10, -4 }, { 9449, 10, -4 }, { -12124, 10, -4 }, { 15663, 10, -4 }, { -5913, 10, -4 }, { 7981, 10, -4 }, { 229, 10, -2 }, { -1094, 10, -3 }, { -13128, 10, -4 }, { -22815, 10, -4 }, { 4434, 10, -4 }, { -21102, 10, -4 }, { -31387, 10, -4 }, { 1584, 10, -3 }, { -22964, 10, -4 }, { 26484, 10, -4 }, { -11893, 10, -4 }, { 12817, 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 "03428E0700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 465042, 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 { 35592, 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 { "107951 10 16016088099694395156", "11552529 35 17702653351279322870", "11578080 2 17915726764665625193", "12156800 1 14366721753876704192", "12363563 72 18334851702084660278", "12539773 59 17912355438169376315", "12553582 1 18261681372246241678", "12596599 1 18267880397423725978", "13583140 156 15553586398019438598", "13911987 19 17247265575140533188", "14251757 17 17677315234086027471", "14659021 117 17970893476577569952", "14848160 33 18263075672954057486", "15475509 35 17693949896528925403", "17974551 9 16195110626057358842", "20291156 8 18408892827931048908", "20775530 9 18410578409310969242", "21315759 227 17969218009250350882", "21864079 5 11455878175121975210", "23598288 3 17987817244924532633", "23728640 28 17830454981859479816", "238 59 17460044100381315416", "3027735 51 18048019784343108535", "345986 75 17987254372480703563", "392239 28 17416390181871265264", "6433294 58 17756995871062640922" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45933, 10, -2 }, { 818, 10, -2 }, { 393, 10, -2 }, { 238, 10, -2 }, { 713, 10, -2 }, { 152, 10, -2 }, { 87, 10, -2 }, { -919, 10, -2 }, { -21, 10, -2 }, { -43, 10, -2 }, { 12, 10, -2 }, { -154, 10, -2 }, { 32, 10, -2 }, { -71, 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 { 970374, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2567, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 34, 18, 19, 9, 36, 5, 27, 33, 17, 1, 38, 8, 32, 37, 31, 10, 26, 41, 39, 14, 40, 13, 29, 15, 24, 3, 28, 12, 4, 23, 16, 22, 6, 7, 35, 30, 21, 25, 20, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.08", "10 0.1", "11 0.12", "12 -0.14", "13 0.62", "14 0.37", "15 -0.29", "16 0.03", "17 -0.18", "18 0.54", "19 -0.15", "2 -0.29", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.37", "25 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.45", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.57", "5 -0.49", "6 -0.56", "7 0.06", "8 -0.01", "9 0.02" } }, { 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 { 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 { "7", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 1 7 8 9 10 rings", "6 16 19 20 21 22 23 rings", "6 5 7 8 11 12 13 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }