PC-Compounds ::= { { id { id cid 6796974 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, n, n, n, n, n, n, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 11, 12, 12, 12 }, aid2 { 10, 8, 11, 9, 11, 5, 9, 6, 14, 12, 15, 10, 19, 20, 9, 10, 13, 16, 17, 18 }, order { double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 5, right 9, rtop 3, rbottom 8, parity any, 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 }, conformers { { x { { 33153, 10, -4 }, { 19534, 10, -4 }, { -288, 10, -3 }, { -9712, 10, -4 }, { -22152, 10, -4 }, { -31769, 10, -4 }, { 14856, 10, -4 }, { 13838, 10, -4 }, { -64, 10, -3 }, { 21678, 10, -4 }, { 9135, 10, -4 }, { -45041, 10, -4 }, { 11197, 10, -4 }, { -22871, 10, -4 }, { -31039, 10, -4 }, { -4628, 10, -3 }, { -47118, 10, -4 }, { -52579, 10, -4 }, { 19188, 10, -4 }, { 5365, 10, -4 } }, y { { 1087, 10, -3 }, { -13335, 10, -4 }, { -17759, 10, -4 }, { 4724, 10, -4 }, { -428, 10, -4 }, { 9095, 10, -4 }, { 21518, 10, -4 }, { -1777, 10, -4 }, { -4318, 10, -4 }, { 1065, 10, -3 }, { -22537, 10, -4 }, { 3297, 10, -4 }, { -3329, 10, -3 }, { -904, 10, -3 }, { 17481, 10, -4 }, { -5677, 10, -4 }, { 769, 10, -4 }, { 10543, 10, -4 }, { 30689, 10, -4 }, { 2089, 10, -3 } }, z { { -4439, 10, -4 }, { 1703, 10, -4 }, { 206, 10, -4 }, { -2229, 10, -4 }, { -283, 10, -3 }, { 17, 10, -2 }, { 4781, 10, -4 }, { 265, 10, -4 }, { -723, 10, -4 }, { -11, 10, -3 }, { 1603, 10, -4 }, { 72, 10, -4 }, { 2667, 10, -4 }, { 2598, 10, -4 }, { -4048, 10, -4 }, { 6234, 10, -4 }, { -10385, 10, -4 }, { 3315, 10, -4 }, { 5052, 10, -4 }, { 8325, 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 "0067B6AE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 260517, 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 { 35937, 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 { "10980938 120 18411698751450847145", "11471102 20 18410570652605099645", "13380535 76 18408321115928222338", "14251717 144 18410849937280280151", "14325111 11 18410011039920278071", "15501101 241 18187931612548875549", "15775835 57 18411983584954859381", "170605 34 18334576836920076155", "20606313 2 18410571751921639421", "20645477 70 18339073775644202895", "20871998 22 17838335177253200590", "21040471 1 18265328589775549126", "21524375 3 18337387240043161542", "23402655 69 18341887464459383317", "2748010 2 17979074113212454108", "449060 62 18410578375061909709", "53812653 166 18411980303726458728", "7364860 26 18341614754772562278", "81228 2 17470999749777337674" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2112, 10, -1 }, { 566, 10, -2 }, { 206, 10, -2 }, { 61, 10, -2 }, { 736, 10, -2 }, { 51, 10, -2 }, { 0, 10, 0 }, { -246, 10, -2 }, { -17, 10, -2 }, { -15, 10, -1 }, { 22, 10, -2 }, { -5, 10, -2 }, { -4, 10, -2 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 432395, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1244, 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 "2012.02.08" }, value ivec { 1, 12, 5, 7, 11, 3, 10, 8, 6, 4, 2, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.57", "10 0.63", "11 0.6", "12 0.27", "13 0.06", "14 0.36", "15 0.36", "19 0.37", "2 -0.66", "20 0.37", "3 -0.66", "4 -0.5", "5 -0.31", "6 -0.63", "7 -0.8", "8 0.45", "9 0.66" } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 6 donor", "1 7 donor", "3 2 3 11 cation", "3 3 4 9 cation", "5 2 3 8 9 11 rings" } } }, count { heavy-atom 12, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 22 } } }