PC-Compounds ::= { { id { id cid 35167 }, 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 }, element { s, s, n, n, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 9, 9, 9, 12, 12, 12, 13, 13, 13 }, aid2 { 10, 12, 11, 13, 7, 8, 16, 8, 11, 8, 10, 10, 11, 9, 14, 15, 17, 18, 19, 20, 21, 22, 23, 24, 25 }, order { single, single, single, single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { 21849, 10, -4 }, { 12051, 10, -4 }, { -24784, 10, -4 }, { -7187, 10, -4 }, { -2776, 10, -4 }, { 15444, 10, -4 }, { -34872, 10, -4 }, { -11157, 10, -4 }, { -48697, 10, -4 }, { 10258, 10, -4 }, { 6132, 10, -4 }, { 36021, 10, -4 }, { 27718, 10, -4 }, { -33956, 10, -4 }, { -33628, 10, -4 }, { -27588, 10, -4 }, { -50008, 10, -4 }, { -50356, 10, -4 }, { -56392, 10, -4 }, { 43644, 10, -4 }, { 40397, 10, -4 }, { 32968, 10, -4 }, { 26044, 10, -4 }, { 32014, 10, -4 }, { 3485, 10, -3 } }, y { { 24365, 10, -4 }, { -27526, 10, -4 }, { 6208, 10, -4 }, { -9176, 10, -4 }, { 14193, 10, -4 }, { -1302, 10, -4 }, { -3997, 10, -4 }, { 366, 10, -3 }, { 2218, 10, -4 }, { 10978, 10, -4 }, { -10878, 10, -4 }, { 18391, 10, -4 }, { -27135, 10, -4 }, { -11394, 10, -4 }, { -9199, 10, -4 }, { 15864, 10, -4 }, { 955, 10, -3 }, { 736, 10, -3 }, { -5484, 10, -4 }, { 26219, 10, -4 }, { 9522, 10, -4 }, { 16031, 10, -4 }, { -23908, 10, -4 }, { -37186, 10, -4 }, { -20405, 10, -4 } }, z { { -349, 10, -3 }, { 3605, 10, -4 }, { -646, 10, -4 }, { 1286, 10, -4 }, { -191, 10, -3 }, { 24, 10, -4 }, { 82, 10, -3 }, { -414, 10, -4 }, { 32, 10, -3 }, { -1591, 10, -4 }, { 1397, 10, -4 }, { 6155, 10, -4 }, { -5556, 10, -4 }, { -7214, 10, -4 }, { 10386, 10, -4 }, { -1946, 10, -4 }, { 835, 10, -3 }, { -9208, 10, -4 }, { 1433, 10, -4 }, { 6514, 10, -4 }, { 1493, 10, -4 }, { 16386, 10, -4 }, { -15869, 10, -4 }, { -5707, 10, -4 }, { -718, 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 "0000895F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 239049, 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 { 25371, 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 { "1 1 18409729607682315460", "10465860 228 18411989039853664033", "11680986 33 18335994137262430827", "12346645 6 18410008853381140669", "13380535 76 18263360459213260266", "14251717 144 18410572877076502911", "15442244 35 18123755257972273577", "15502708 68 18409724101518489056", "161256 15 18263081033051955428", "16945 1 18409169895923173556", "193761 8 18193555558511448804", "20645476 183 17608664043367623284", "20645477 70 18409159996762320623", "20671657 53 18195531385211942727", "20871998 184 17688319301365737258", "20871998 22 18195524779478446858", "21499 59 18264764548805664797", "21524375 3 18191018113186138432", "221490 88 18335431170640973091", "23402539 116 18128248085273240980", "23419403 2 17752461214905976886", "23530152 11 18265900344006005334", "23557571 272 17263840287885333118", "2748010 2 18191322665175189214", "3071541 12 18410580560751824972", "3071541 250 18267594502662014638", "3071541 37 18335146409623423236", "366044 4 18265049317806078448", "42630746 31 18413106173431302159", "58734987 50 18411136913651355874", "7364860 26 18413108338189771342", "81228 2 17116336382938146160", "81539 233 18334009531653480485" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25531, 10, -2 }, { 652, 10, -2 }, { 318, 10, -2 }, { 69, 10, -2 }, { 819, 10, -2 }, { 166, 10, -2 }, { 1, 10, -2 }, { -173, 10, -2 }, { 3, 10, -1 }, { -442, 10, -2 }, { -15, 10, -2 }, { -25, 10, -2 }, { 3, 10, -2 }, { 4, 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 { 477097, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1615, 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, 16, 8, 12, 15, 25, 22, 20, 6, 19, 18, 3, 11, 23, 4, 5, 21, 13, 17, 26, 2, 14, 10, 7, 24, 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 { "13", "1 -0.33", "10 0.72", "11 0.72", "12 0.23", "13 0.23", "16 0.4", "2 -0.33", "3 -0.87", "4 -0.62", "5 -0.62", "6 -0.62", "7 0.37", "8 0.72" } }, { 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 { 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 12 hydrophobe", "1 13 hydrophobe", "1 3 donor", "4 3 4 5 8 cation", "6 4 5 6 8 10 11 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 3 } } }