PC-Compounds ::= { { id { id cid 56771710 }, 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 }, element { o, o, n, n, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 9, 11, 5, 9, 11, 10, 11, 26, 6, 22, 23, 7, 24, 25, 12, 13, 9, 10, 14, 15, 17, 27, 18, 28, 19, 29, 20, 30, 17, 18, 21, 31, 32, 20, 33, 34, 35, 36, 37 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, 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, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { -746, 10, -4 }, { -10977, 10, -4 }, { -5422, 10, -4 }, { -23347, 10, -4 }, { 559, 10, -3 }, { 17774, 10, -4 }, { 23548, 10, -4 }, { -18681, 10, -4 }, { -7496, 10, -4 }, { -26283, 10, -4 }, { -13044, 10, -4 }, { 19015, 10, -4 }, { 33433, 10, -4 }, { -21668, 10, -4 }, { -36913, 10, -4 }, { 34258, 10, -4 }, { 24372, 10, -4 }, { 38789, 10, -4 }, { -32288, 10, -4 }, { -39899, 10, -4 }, { 39986, 10, -4 }, { 205, 10, -3 }, { 8419, 10, -4 }, { 25493, 10, -4 }, { 1529, 10, -3 }, { -29115, 10, -4 }, { 11352, 10, -4 }, { 37026, 10, -4 }, { -15875, 10, -4 }, { -42917, 10, -4 }, { 20751, 10, -4 }, { 46471, 10, -4 }, { -3463, 10, -3 }, { -48157, 10, -4 }, { 39994, 10, -4 }, { 50376, 10, -4 }, { 34122, 10, -4 } }, y { { -2151, 10, -4 }, { 31595, 10, -4 }, { 15122, 10, -4 }, { 12503, 10, -4 }, { 23044, 10, -4 }, { 23124, 10, -4 }, { 9363, 10, -4 }, { -5403, 10, -4 }, { 2501, 10, -4 }, { -144, 10, -4 }, { 20532, 10, -4 }, { 1548, 10, -4 }, { 4471, 10, -4 }, { -18064, 10, -4 }, { -7472, 10, -4 }, { -16054, 10, -4 }, { -11161, 10, -4 }, { -8238, 10, -4 }, { -25381, 10, -4 }, { -20095, 10, -4 }, { -29641, 10, -4 }, { 33359, 10, -4 }, { 1951, 10, -3 }, { 29635, 10, -4 }, { 27584, 10, -4 }, { 15989, 10, -4 }, { 5243, 10, -4 }, { 10458, 10, -4 }, { -22384, 10, -4 }, { -3464, 10, -4 }, { -17159, 10, -4 }, { -11948, 10, -4 }, { -35216, 10, -4 }, { -25814, 10, -4 }, { -32214, 10, -4 }, { -30169, 10, -4 }, { -37129, 10, -4 } }, z { { -2028, 10, -3 }, { 10411, 10, -4 }, { -5231, 10, -4 }, { 996, 10, -3 }, { -10595, 10, -4 }, { -1396, 10, -4 }, { 845, 10, -4 }, { -563, 10, -3 }, { -11128, 10, -4 }, { 4769, 10, -4 }, { 5349, 10, -4 }, { 11473, 10, -4 }, { -7693, 10, -4 }, { -10771, 10, -4 }, { 1011, 10, -3 }, { 5026, 10, -4 }, { 13564, 10, -4 }, { -5601, 10, -4 }, { -5436, 10, -4 }, { 4985, 10, -4 }, { 727, 10, -3 }, { -11772, 10, -4 }, { -20575, 10, -4 }, { -5695, 10, -4 }, { 8316, 10, -4 }, { 17565, 10, -4 }, { 18233, 10, -4 }, { -1602, 10, -3 }, { -18884, 10, -4 }, { 18235, 10, -4 }, { 21871, 10, -4 }, { -12335, 10, -4 }, { -941, 10, -3 }, { 9116, 10, -4 }, { 17917, 10, -4 }, { 3841, 10, -4 }, { 1853, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0362447E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 505145, 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 { 30473, 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 { "11578080 2 18190161546737707677", "12506688 2 18263638644318907563", "12553582 1 18410570716940211102", "12596599 1 18339085869734083714", "12633257 1 17703800184440223651", "13533116 47 17978230784053559195", "14787075 74 17978794837301684176", "15375462 189 18336270153330050079", "15475509 35 17683545188009547363", "17349148 13 17560802203890334423", "1813 80 17894917342603049575", "18981168 100 10662972073273886156", "20291156 8 18410293644098932235", "20442098 301 18342455950097946254", "20645477 70 17899400163527126511", "21475661 188 13973427719936514915", "21634736 98 18261682493480489346", "21731516 1 18334566932762323810", "21864079 5 10375576132079610770", "22445834 79 18339083795011632829", "2255824 54 17900263314277370092", "345986 75 18413106178074566235", "49207404 50 12103009032046005295", "58807428 26 17480031795634560497", "7097593 13 18197782304741636847", "90316 7 18272940431555194497" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41047, 10, -2 }, { 737, 10, -2 }, { 33, 10, -1 }, { 137, 10, -2 }, { 8, 10, -1 }, { 38, 10, -2 }, { -18, 10, -2 }, { -63, 10, -1 }, { 118, 10, -2 }, { 34, 10, -2 }, { 43, 10, -2 }, { -11, 10, -2 }, { 1, 10, -2 }, { -117, 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 { 894801, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2219, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 7, 9, 12, 4, 1, 10, 8, 11, 3, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.57", "10 0.12", "11 0.69", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.14", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.42", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.55", "5 0.3", "6 0.14", "7 -0.14", "8 0.09", "9 0.54" } }, { 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 { 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 acceptor", "1 2 acceptor", "1 4 donor", "6 3 4 8 9 10 11 rings", "6 7 12 13 16 17 18 rings", "6 8 10 14 15 19 20 rings" } } }, count { heavy-atom 21, 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 5 } } }