PC-Compounds ::= { { id { id cid 69709048 }, 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 }, element { o, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13 }, aid2 { 5, 11, 6, 20, 11, 5, 6, 7, 8, 14, 15, 9, 16, 10, 17, 10, 18, 19, 12, 13, 21, 22, 23 }, order { single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 8394, 10, -4 }, { -5231, 10, -4 }, { 15914, 10, -4 }, { -1174, 10, -3 }, { -4421, 10, -4 }, { -5706, 10, -4 }, { -24847, 10, -4 }, { -10209, 10, -4 }, { -30634, 10, -4 }, { -23316, 10, -4 }, { 18041, 10, -4 }, { 31391, 10, -4 }, { 42364, 10, -4 }, { 4404, 10, -4 }, { -11641, 10, -4 }, { -30687, 10, -4 }, { -4571, 10, -4 }, { -40841, 10, -4 }, { -27823, 10, -4 }, { -1244, 10, -4 }, { 32094, 10, -4 }, { 52159, 10, -4 }, { 41957, 10, -4 } }, y { { 352, 10, -4 }, { -28131, 10, -4 }, { 8546, 10, -4 }, { -7077, 10, -4 }, { 2723, 10, -4 }, { -20407, 10, -4 }, { -4477, 10, -4 }, { 15123, 10, -4 }, { 7924, 10, -4 }, { 17724, 10, -4 }, { 3807, 10, -4 }, { 739, 10, -4 }, { 3155, 10, -4 }, { -19415, 10, -4 }, { -25894, 10, -4 }, { -12013, 10, -4 }, { 22805, 10, -4 }, { 9948, 10, -4 }, { 27378, 10, -4 }, { -36696, 10, -4 }, { -3471, 10, -4 }, { 903, 10, -4 }, { 7356, 10, -4 } }, z { { -8347, 10, -4 }, { -6612, 10, -4 }, { 12238, 10, -4 }, { 2332, 10, -4 }, { -4372, 10, -4 }, { 5313, 10, -4 }, { 6333, 10, -4 }, { -7075, 10, -4 }, { 3631, 10, -4 }, { -3073, 10, -4 }, { 1185, 10, -4 }, { -4391, 10, -4 }, { 2839, 10, -4 }, { 939, 10, -3 }, { 12711, 10, -4 }, { 1155, 10, -3 }, { -12299, 10, -4 }, { 6743, 10, -4 }, { -5179, 10, -4 }, { -4306, 10, -4 }, { -14355, 10, -4 }, { -1248, 10, -4 }, { 12828, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0427ACF800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 371515, 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 { "13024252 1 14129053721028814773", "13380535 76 18261674749469844779", "13581323 91 18260551142817088364", "14577589 140 18334861623200572890", "15219456 202 18267029353453099207", "15309172 13 18336270063246558689", "15669948 3 18262805193446857558", "15775835 57 18409449154744219555", "16945 1 17821733827457833169", "18186145 218 18200323091440473948", "19422 9 17385450925070988768", "20510252 161 18413112736120647473", "20524608 308 18343020033796484070", "20645464 45 18272373074537831964", "20645477 56 18410011053016572736", "20871998 184 18337683025909152119", "23388829 49 16901019583527344469", "23402539 116 18342169020866405839", "23419403 2 13712019973015052525", "23559900 14 18272091583483564870", "257057 1 17549254191449949807", "2748010 2 17682412351592675797", "43471831 8 18114743741832457635", "4663303 62 17982177716615361415", "5706482 22 18337101294068838347", "6333449 129 18410571807629490381", "69090 78 18342173384004565071", "7364860 26 17908705029758773551", "77492 1 17022912263047985052", "81228 2 18050271863224231275" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24993, 10, -2 }, { 533, 10, -2 }, { 203, 10, -2 }, { 9, 10, -1 }, { 511, 10, -2 }, { 139, 10, -2 }, { -6, 10, -2 }, { -179, 10, -2 }, { -78, 10, -2 }, { -124, 10, -2 }, { 33, 10, -2 }, { 9, 10, -2 }, { 0, 10, 0 }, { 27, 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 { 517432, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1409, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 36, 35, 37, 42, 9, 21, 20, 47, 45, 39, 29, 44, 40, 25, 26, 30, 10, 31, 22, 24, 4, 34, 5, 7, 28, 6, 18, 33, 16, 2, 27, 11, 19, 17, 46, 43, 14, 13, 23, 41, 3, 12, 32, 15, 38, 8 } } } } }, 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 -0.23", "10 -0.15", "11 0.71", "12 -0.14", "13 -0.3", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.68", "20 0.4", "21 0.15", "22 0.15", "23 0.15", "3 -0.57", "4 -0.14", "5 0.08", "6 0.42", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { "5", "1 13 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "6 4 5 7 8 9 10 rings" } } }, count { heavy-atom 13, 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 } } }