PC-Compounds ::= { { id { id cid 51191865 }, 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 }, element { s, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 14, 20, 15, 15, 20, 34, 7, 22, 6, 14, 20, 8, 9, 12, 15, 13, 17, 11, 14, 26, 27, 18, 19, 16, 28, 16, 29, 30, 21, 31, 23, 32, 24, 33, 22, 35, 36, 25, 37, 25, 38, 39 }, order { single, single, double, single, single, single, single, double, single, double, double, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -14451, 10, -4 }, { 17648, 10, -4 }, { 9213, 10, -4 }, { 26588, 10, -4 }, { -24756, 10, -4 }, { -11195, 10, -4 }, { 3602, 10, -3 }, { 32843, 10, -4 }, { 49259, 10, -4 }, { -41374, 10, -4 }, { -501, 10, -2 }, { 42377, 10, -4 }, { 58852, 10, -4 }, { -27795, 10, -4 }, { 19319, 10, -4 }, { 55399, 10, -4 }, { 52464, 10, -4 }, { -5639, 10, -3 }, { -5181, 10, -3 }, { -4667, 10, -4 }, { 42766, 10, -4 }, { 30091, 10, -4 }, { -64391, 10, -4 }, { -59809, 10, -4 }, { -66101, 10, -4 }, { -46449, 10, -4 }, { -41043, 10, -4 }, { 39742, 10, -4 }, { 69073, 10, -4 }, { 62836, 10, -4 }, { 6254, 10, -3 }, { -55141, 10, -4 }, { -46952, 10, -4 }, { 11849, 10, -4 }, { 45069, 10, -4 }, { 22099, 10, -4 }, { -6929, 10, -3 }, { -61138, 10, -4 }, { -72329, 10, -4 } }, y { { 4066, 10, -4 }, { 20521, 10, -4 }, { 8501, 10, -4 }, { -14083, 10, -4 }, { 19089, 10, -4 }, { 1875, 10, -3 }, { -4869, 10, -4 }, { 8682, 10, -4 }, { -8501, 10, -4 }, { 10129, 10, -4 }, { 298, 10, -4 }, { 18511, 10, -4 }, { 1383, 10, -4 }, { 11849, 10, -4 }, { 13059, 10, -4 }, { 14861, 10, -4 }, { -2214, 10, -3 }, { 4281, 10, -4 }, { -12695, 10, -4 }, { 11276, 10, -4 }, { -31659, 10, -4 }, { -27143, 10, -4 }, { -4731, 10, -4 }, { -21708, 10, -4 }, { -17726, 10, -4 }, { 19873, 10, -4 }, { 7177, 10, -4 }, { 29055, 10, -4 }, { -1367, 10, -4 }, { 22469, 10, -4 }, { -2542, 10, -3 }, { 1438, 10, -3 }, { -1593, 10, -3 }, { 2451, 10, -4 }, { -42245, 10, -4 }, { -34121, 10, -4 }, { -163, 10, -3 }, { -31828, 10, -4 }, { -24744, 10, -4 } }, z { { 14799, 10, -4 }, { -15063, 10, -4 }, { 3238, 10, -4 }, { -4408, 10, -4 }, { -3218, 10, -4 }, { -5947, 10, -4 }, { -1686, 10, -4 }, { -2022, 10, -4 }, { 1556, 10, -4 }, { 12876, 10, -4 }, { 521, 10, -3 }, { 748, 10, -4 }, { 4341, 10, -4 }, { 7341, 10, -4 }, { -5309, 10, -4 }, { 3933, 10, -4 }, { 1894, 10, -4 }, { -6586, 10, -4 }, { 9981, 10, -4 }, { 2694, 10, -4 }, { -905, 10, -4 }, { -3973, 10, -4 }, { -13611, 10, -4 }, { 2957, 10, -4 }, { -8839, 10, -4 }, { 12906, 10, -4 }, { 23447, 10, -4 }, { 474, 10, -4 }, { 6846, 10, -4 }, { 6098, 10, -4 }, { 4343, 10, -4 }, { -10401, 10, -4 }, { 19148, 10, -4 }, { 10982, 10, -4 }, { -688, 10, -4 }, { -6248, 10, -4 }, { -22795, 10, -4 }, { 6668, 10, -4 }, { -14309, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030D203900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 675059, 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 { 40629, 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 { "10447042 23 18342737429158588780", "10571361 74 18272926146441974391", "10595046 47 18343304768642972569", "10638233 991 8430310221705965897", "11475781 23 17168407282535301133", "11991303 11 13407084729935914601", "12107183 9 17623021092240346008", "12596602 18 17489592242453013808", "12623949 98 18129390315347129718", "12645989 146 18050292466689733138", "13533116 47 18343302565566959496", "14211702 104 18410583907048722579", "14251740 57 17917439666226000798", "1454969 45 18261119612505482316", "14848178 5 18412262827033905123", "15119646 104 18341618109848609915", "15183329 4 16370718241019376193", "15250474 111 18343305890061777815", "15361156 5 17969804998083097372", "15728490 51 18059289976402081182", "17492 89 18198625424265669166", "17857418 61 18342176657180886899", "19377110 9 17489584562861687920", "19958102 18 18040711459650544587", "20028762 73 18271805662509945158", "20281389 69 9655578513468032827", "20567600 247 18343578573272017019", "21197605 99 18341053012169570850", "21623969 137 18342738528828732311", "22061861 79 18113336405914358871", "22224240 67 18341046407116063736", "22289505 5 8142080958235665842", "23559900 14 18339072800681663937", "23572383 38 18187089493868787555", "25222932 49 17846776338577984092", "2838139 119 13262388982466674847", "314194 84 18342182202031301473", "3663271 9 17989211434131776537", "4015057 19 18188218709859927217", "4073 2 18333740121408787737", "439807 62 18341331197855291799", "44880568 143 17240475923571928253", "50009960 94 17897991453247036818", "5104073 3 18130230354435099001", "5326457 24 18412828005901396655", "5718773 13 18189893124503920650", "6431902 208 18411983581256224731", "7495541 125 17632854235122811336" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49254, 10, -2 }, { 1882, 10, -2 }, { 293, 10, -2 }, { 112, 10, -2 }, { 1486, 10, -2 }, { 181, 10, -2 }, { 2, 10, -2 }, { 866, 10, -2 }, { -112, 10, -2 }, { -256, 10, -2 }, { -32, 10, -2 }, { 132, 10, -2 }, { -19, 10, -2 }, { -43, 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 { 1076363, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2684, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 29, 8, 71, 47, 60, 62, 66, 42, 35, 55, 67, 48, 72, 24, 57, 54, 45, 4, 25, 27, 75, 68, 13, 70, 23, 56, 16, 65, 73, 58, 53, 6, 52, 40, 63, 50, 17, 21, 61, 59, 41, 74, 15, 22, 30, 39, 46, 26, 28, 18, 31, 49, 43, 20, 64, 14, 19, 44, 76, 69, 11, 51, 12, 33, 10, 5, 2, 34, 38, 3, 36, 9, 7, 37, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.08", "10 0.32", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.2", "15 0.54", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.44", "21 -0.15", "22 0.16", "23 -0.15", "24 -0.15", "25 -0.15", "28 0.15", "29 0.15", "3 -0.49", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "5 -0.34", "6 -0.34", "7 0.31", "8 0.09" } }, { 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 { 5, 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 { "8", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "5 1 5 6 14 20 rings", "6 11 18 19 23 24 25 rings", "6 4 7 9 17 21 22 rings", "6 7 8 9 12 13 16 rings" } } }, count { heavy-atom 25, 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 3 } } }