PC-Compounds ::= { { id { id cid 20400540 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 14 }, aid2 { 10, 31, 12, 32, 4, 5, 6, 7, 8, 15, 16, 9, 17, 18, 10, 11, 19, 20, 21, 22, 23, 24, 25, 26, 27, 13, 12, 28, 14, 14, 29, 30 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 5536, 10, -4 }, { -32844, 10, -4 }, { 14815, 10, -4 }, { 21988, 10, -4 }, { 21964, 10, -4 }, { -74, 10, -4 }, { 17177, 10, -4 }, { 16476, 10, -4 }, { 16431, 10, -4 }, { -3849, 10, -4 }, { -9815, 10, -4 }, { -23332, 10, -4 }, { -17366, 10, -4 }, { -27106, 10, -4 }, { 22133, 10, -4 }, { 32582, 10, -4 }, { 32558, 10, -4 }, { 22114, 10, -4 }, { 27909, 10, -4 }, { 12901, 10, -4 }, { 12915, 10, -4 }, { 17459, 10, -4 }, { 2209, 10, -3 }, { 5961, 10, -4 }, { 5914, 10, -4 }, { 22036, 10, -4 }, { 17404, 10, -4 }, { -7339, 10, -4 }, { -2045, 10, -3 }, { -3762, 10, -3 }, { 106, 10, -3 }, { -28489, 10, -4 } }, y { { -2305, 10, -3 }, { 16528, 10, -4 }, { 4246, 10, -4 }, { -1663, 10, -4 }, { -184, 10, -3 }, { 254, 10, -4 }, { 19562, 10, -4 }, { 2865, 10, -4 }, { 2499, 10, -4 }, { -13173, 10, -4 }, { 10237, 10, -4 }, { 6792, 10, -4 }, { -1662, 10, -3 }, { -6636, 10, -4 }, { -12601, 10, -4 }, { 1248, 10, -4 }, { 1079, 10, -4 }, { -12776, 10, -4 }, { 21824, 10, -4 }, { 24405, 10, -4 }, { 24526, 10, -4 }, { 13662, 10, -4 }, { -1964, 10, -4 }, { 124, 10, -4 }, { -266, 10, -4 }, { -2437, 10, -4 }, { 13277, 10, -4 }, { 20791, 10, -4 }, { -27039, 10, -4 }, { -938, 10, -3 }, { -31684, 10, -4 }, { 25223, 10, -4 } }, z { { -15, 10, -3 }, { 9, 10, -3 }, { 32, 10, -4 }, { -12586, 10, -4 }, { 12578, 10, -4 }, { -6, 10, -4 }, { 137, 10, -4 }, { -26083, 10, -4 }, { 26129, 10, -4 }, { -84, 10, -4 }, { 53, 10, -4 }, { 36, 10, -4 }, { -103, 10, -4 }, { -42, 10, -4 }, { -1249, 10, -3 }, { -12253, 10, -4 }, { 12304, 10, -4 }, { 1233, 10, -3 }, { 162, 10, -4 }, { 8979, 10, -4 }, { -8645, 10, -4 }, { -27476, 10, -4 }, { -34155, 10, -4 }, { -27305, 10, -4 }, { 27298, 10, -4 }, { 3414, 10, -3 }, { 27671, 10, -4 }, { 114, 10, -4 }, { -164, 10, -4 }, { -57, 10, -4 }, { -201, 10, -4 }, { 14, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0137499C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 424131, 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 { 30447, 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 { "12326174 3 16702016448765462518", "12423570 1 17415838256423555095", "12524768 44 17838624705372095383", "12808571 1 17024053581607715574", "13538477 17 17896596365768329947", "13571099 52 17631147793144892561", "13898156 1 17895750836894277342", "14817 1 11986173113907518850", "15775835 57 18113340824992854612", "16945 1 18410856551429715079", "17357990 137 17894640248514235732", "18186145 218 17916306035652435329", "19786989 88 16128082481361477179", "20233049 118 18187929404725143596", "20379382 53 15357698569659718814", "20511035 2 18194960747504522879", "20559304 39 18260822713514864179", "20645476 183 17458628990050912391", "22802520 49 18055945244275686534", "230 275 18272926090390166289", "23211744 41 17559939090676522754", "23419403 2 12099613396405119698", "23526113 38 17774460342159217030", "23559900 14 18199484199156220174", "2748010 2 18340772662331152517", "430814 3 17096387179076729046", "5084963 1 18060146478263323627", "53812653 166 18200589190144004251", "77492 1 17676483990584411782", "8030462 33 17822855406516754279" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27637, 10, -2 }, { 397, 10, -2 }, { 185, 10, -2 }, { 182, 10, -2 }, { 224, 10, -2 }, { 0, 10, 0 }, { 2, 10, -1 }, { 3, 10, -2 }, { -101, 10, -2 }, { -214, 10, -2 }, { -8, 10, -2 }, { 64, 10, -2 }, { -1, 10, -2 }, { -6, 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 { 563798, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1611, 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 "2010.05.05" }, value ivec { 1, 5, 6, 11, 4, 12, 8, 7, 10, 2, 9, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.53", "10 0.08", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "2 -0.53", "28 0.15", "29 0.15", "3 0.14", "30 0.15", "31 0.45", "32 0.45", "6 -0.14" } }, { 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 { 3, 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 { "6", "1 1 donor", "1 2 donor", "1 7 hydrophobe", "1 8 hydrophobe", "1 9 hydrophobe", "6 6 10 11 12 13 14 rings" } } }, count { heavy-atom 14, 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 7 } } }