PC-Compounds ::= { { id { id cid 17099257 }, 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 }, element { s, s, o, o, o, o, 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, 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, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 16, 16, 16, 19, 19, 19, 21, 23, 23, 24, 24, 25, 26, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 14, 15, 20, 17, 26, 18, 29, 21, 30, 17, 25, 31, 18, 22, 14, 20, 35, 20, 22, 36, 13, 15, 16, 14, 17, 18, 32, 33, 34, 21, 22, 23, 24, 27, 37, 25, 38, 27, 28, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, 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, 53 }, conformers { { x { { 31955, 10, -4 }, { 6112, 10, -4 }, { 11944, 10, -4 }, { 57753, 10, -4 }, { -38305, 10, -4 }, { 29999, 10, -4 }, { -76012, 10, -4 }, { 7008, 10, -3 }, { -1536, 10, -3 }, { 8551, 10, -4 }, { -12912, 10, -4 }, { 44057, 10, -4 }, { 30129, 10, -4 }, { 22415, 10, -4 }, { 46456, 10, -4 }, { 5473, 10, -3 }, { 24394, 10, -4 }, { 58909, 10, -4 }, { -34903, 10, -4 }, { 1003, 10, -4 }, { -43353, 10, -4 }, { -20454, 10, -4 }, { -40268, 10, -4 }, { -57167, 10, -4 }, { -62532, 10, -4 }, { 5661, 10, -4 }, { -54082, 10, -4 }, { -2619, 10, -4 }, { 69869, 10, -4 }, { -35232, 10, -4 }, { -80818, 10, -4 }, { 51188, 10, -4 }, { 62964, 10, -4 }, { 58738, 10, -4 }, { 3378, 10, -4 }, { -18366, 10, -4 }, { -33812, 10, -4 }, { -63766, 10, -4 }, { 12963, 10, -4 }, { -856, 10, -4 }, { -57575, 10, -4 }, { -8051, 10, -4 }, { 371, 10, -3 }, { -9832, 10, -4 }, { 75362, 10, -4 }, { 76005, 10, -4 }, { 67221, 10, -4 }, { -31377, 10, -4 }, { -27559, 10, -4 }, { -44234, 10, -4 }, { -78347, 10, -4 }, { -77374, 10, -4 }, { -9174, 10, -3 } }, y { { -15846, 10, -4 }, { -24738, 10, -4 }, { 23409, 10, -4 }, { -2755, 10, -3 }, { 179, 10, -2 }, { 33112, 10, -4 }, { -9754, 10, -4 }, { -8282, 10, -4 }, { 6813, 10, -4 }, { -3377, 10, -4 }, { -11404, 10, -4 }, { 6752, 10, -4 }, { 9741, 10, -4 }, { -1634, 10, -4 }, { -6796, 10, -4 }, { 17029, 10, -4 }, { 22959, 10, -4 }, { -13786, 10, -4 }, { -4014, 10, -4 }, { -12732, 10, -4 }, { 6082, 10, -4 }, { -2207, 10, -4 }, { -16036, 10, -4 }, { 4154, 10, -4 }, { -787, 10, -3 }, { 3625, 10, -3 }, { -17964, 10, -4 }, { 38541, 10, -4 }, { -35187, 10, -4 }, { 18716, 10, -4 }, { -22284, 10, -4 }, { 26343, 10, -4 }, { 13737, 10, -4 }, { 19311, 10, -4 }, { 4735, 10, -4 }, { -18242, 10, -4 }, { -23978, 10, -4 }, { 12017, 10, -4 }, { 44267, 10, -4 }, { 36059, 10, -4 }, { -27534, 10, -4 }, { 48012, 10, -4 }, { 38731, 10, -4 }, { 30433, 10, -4 }, { -33525, 10, -4 }, { -32508, 10, -4 }, { -4577, 10, -3 }, { 28737, 10, -4 }, { 11399, 10, -4 }, { 17124, 10, -4 }, { -23727, 10, -4 }, { -306, 10, -2 }, { -22055, 10, -4 } }, z { { 22, 10, -4 }, { 17693, 10, -4 }, { -7805, 10, -4 }, { -233, 10, -4 }, { 6815, 10, -4 }, { 2466, 10, -4 }, { -2322, 10, -4 }, { -1766, 10, -4 }, { -9269, 10, -4 }, { 144, 10, -4 }, { 527, 10, -3 }, { -1693, 10, -4 }, { -1366, 10, -4 }, { -445, 10, -4 }, { -1007, 10, -4 }, { -2657, 10, -4 }, { -1914, 10, -4 }, { -1054, 10, -4 }, { -2334, 10, -4 }, { 7109, 10, -4 }, { 2277, 10, -4 }, { -2428, 10, -4 }, { -6942, 10, -4 }, { 2279, 10, -4 }, { -2327, 10, -4 }, { -8675, 10, -4 }, { -6938, 10, -4 }, { 3788, 10, -4 }, { -234, 10, -4 }, { 20716, 10, -4 }, { -7166, 10, -4 }, { -7157, 10, -4 }, { -9066, 10, -4 }, { 7271, 10, -4 }, { -3126, 10, -4 }, { 10474, 10, -4 }, { -10612, 10, -4 }, { 5861, 10, -4 }, { -10228, 10, -4 }, { -1747, 10, -3 }, { -10663, 10, -4 }, { 316, 10, -3 }, { 12718, 10, -4 }, { 5195, 10, -4 }, { -9546, 10, -4 }, { 8415, 10, -4 }, { 46, 10, -3 }, { 22785, 10, -4 }, { 23429, 10, -4 }, { 26738, 10, -4 }, { -17738, 10, -4 }, { -925, 10, -4 }, { -6441, 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 "0104E9F900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1144771, 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 { 50791, 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 { "10366900 7 17095240307082106369", "10411042 1 18338233748992443526", "10595046 47 18343022194217657995", "11828532 37 18041571341825434547", "12107183 9 18126012563622945689", "12107698 1 18343302587147232437", "12166972 35 18343021111880794017", "12236239 1 18343303665194566625", "12645989 146 18410859841079752182", "13533116 47 18341331214328142645", "1361 2 18411981390221803046", "14068700 675 18342741784841535312", "14347332 77 18191301585934740286", "14681490 219 18334573495593892242", "15183329 4 18271815609516344430", "15297060 5 17488467369597282129", "15420108 30 17621894092721967129", "1577012 14 18271815613769224217", "18681886 176 18341604941289340219", "20028762 73 18341332206444528094", "20721686 56 18334580169651466656", "21033648 29 17096069381777945845", "21267235 1 18410577288398241135", "221357 26 18333446543272180902", "23522609 53 18121813597926835460", "23559900 14 18267297811064365787", "23569943 247 18191022300790757306", "249057 3 18340766035218279247", "3004659 81 18113336406230714006", "3103668 31 17970625186365468964", "335352 9 18333735732780645750", "4073 2 18114747169327220522", "513532 50 18058744614540529044", "9981440 41 17186994835593144985" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59462, 10, -2 }, { 1926, 10, -2 }, { 412, 10, -2 }, { 105, 10, -2 }, { 1075, 10, -2 }, { 248, 10, -2 }, { -47, 10, -2 }, { -154, 10, -1 }, { 334, 10, -2 }, { -4, 10, 0 }, { -16, 10, -2 }, { 82, 10, -2 }, { 3, 10, -2 }, { -169, 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 { 1226881, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3446, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 7, 17, 8, 5, 6, 9, 16, 10, 18, 2, 12, 14, 11, 13, 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 -0.08", "10 -0.49", "11 -0.49", "12 -0.18", "13 -0.09", "14 0.1", "15 -0.05", "16 0.18", "17 0.81", "18 0.81", "19 0.09", "2 -0.38", "20 0.5", "21 0.08", "22 0.54", "23 -0.15", "24 -0.15", "25 0.08", "26 0.28", "27 -0.15", "29 0.28", "3 -0.43", "30 0.28", "31 0.28", "35 0.37", "36 0.37", "37 0.15", "38 0.15", "4 -0.43", "41 0.15", "5 -0.36", "6 -0.57", "7 -0.36", "8 -0.57", "9 -0.57" } }, { 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 { 12, 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 { "10", "1 10 donor", "1 11 donor", "1 2 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "5 1 12 13 14 15 rings", "6 19 21 23 24 25 27 rings" } } }, count { heavy-atom 31, 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 14 } } }