PC-Compounds ::= { { id { id cid 389549 }, 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, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 19, 19, 19 }, aid2 { 8, 18, 19, 7, 26, 27, 7, 8, 9, 6, 7, 10, 8, 11, 12, 13, 14, 20, 15, 21, 16, 22, 17, 23, 15, 24, 25, 18, 28, 18, 29, 30, 31, 32 }, order { double, single, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, 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, 26, 27, 28, 29, 30, 31, 32 }, conformers { { x { { 8106, 10, -4 }, { -53037, 10, -4 }, { 8278, 10, -4 }, { 3164, 10, -4 }, { 25199, 10, -4 }, { 25515, 10, -4 }, { 11277, 10, -4 }, { 11732, 10, -4 }, { -11463, 10, -4 }, { 37123, 10, -4 }, { 37185, 10, -4 }, { -18127, 10, -4 }, { -1893, 10, -3 }, { 49142, 10, -4 }, { 49168, 10, -4 }, { -32066, 10, -4 }, { -3287, 10, -3 }, { -39439, 10, -4 }, { -59957, 10, -4 }, { 37331, 10, -4 }, { 37117, 10, -4 }, { -1253, 10, -3 }, { -13954, 10, -4 }, { 58584, 10, -4 }, { 58615, 10, -4 }, { -1403, 10, -4 }, { 15608, 10, -4 }, { -37127, 10, -4 }, { -37974, 10, -4 }, { -58045, 10, -4 }, { -70671, 10, -4 }, { -57745, 10, -4 } }, y { { 23215, 10, -4 }, { 321, 10, -4 }, { -24574, 10, -4 }, { -564, 10, -4 }, { -6841, 10, -4 }, { 7041, 10, -4 }, { -1134, 10, -3 }, { 11637, 10, -4 }, { -337, 10, -4 }, { -13899, 10, -4 }, { 14427, 10, -4 }, { -458, 10, -4 }, { 8, 10, -4 }, { -6727, 10, -4 }, { 7328, 10, -4 }, { -239, 10, -4 }, { 227, 10, -4 }, { 105, 10, -4 }, { 67, 10, -3 }, { -24747, 10, -4 }, { 25264, 10, -4 }, { -72, 10, -3 }, { 112, 10, -4 }, { -12093, 10, -4 }, { 12681, 10, -4 }, { -27524, 10, -4 }, { -31527, 10, -4 }, { -336, 10, -4 }, { 492, 10, -4 }, { -8349, 10, -4 }, { 804, 10, -4 }, { 9836, 10, -4 } }, z { { 682, 10, -4 }, { 262, 10, -3 }, { 13, 10, -4 }, { 719, 10, -4 }, { -325, 10, -4 }, { -279, 10, -4 }, { 237, 10, -4 }, { 371, 10, -4 }, { 1221, 10, -4 }, { -879, 10, -4 }, { -756, 10, -4 }, { 13528, 10, -4 }, { -10614, 10, -4 }, { -1373, 10, -4 }, { -1314, 10, -4 }, { 13995, 10, -4 }, { -10148, 10, -4 }, { 2158, 10, -4 }, { -9854, 10, -4 }, { -938, 10, -4 }, { -701, 10, -4 }, { 22849, 10, -4 }, { -20286, 10, -4 }, { -181, 10, -3 }, { -1704, 10, -4 }, { 302, 10, -4 }, { -487, 10, -4 }, { 23609, 10, -4 }, { -19715, 10, -4 }, { -15769, 10, -4 }, { -7604, 10, -4 }, { -15427, 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 "0005F1AD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 702217, 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 { 35605, 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 { "11471102 20 18409731763861386376", "11796584 16 16515406248857185306", "12107183 9 17266958536788609563", "12236239 1 17704072884756218627", "13140716 1 18266738168483734362", "13533116 47 17489588926865257782", "13862211 1 18339642235982915142", "14386348 63 17821451257185262923", "15375358 24 17894351073003950507", "15848702 151 17774451468915240606", "16945 1 18411140230267948046", "17834072 33 18060415837406272287", "18186145 218 18341898502356294918", "200 152 18273213093316717513", "20279233 1 17822016401872357787", "20645477 70 18337388245297968286", "21033648 29 18113886182823736549", "21267235 1 18342465811295573598", "21641784 216 18042704839830111484", "221357 26 18335130978196754285", "22854114 59 18334016098669051435", "23175994 123 18186807980195237789", "23184049 59 18411423921067923342", "23402539 116 15123505887700526025", "23402655 69 18412540990485244701", "23557571 272 16805602516996438743", "23559900 14 16732987488202318898", "26918003 58 18260832604671488192", "2871803 45 18334576802655211792", "29717793 49 17632298947480560653", "335352 9 18411139156705453070", "34797466 226 15267063696300682624", "34934 24 18338231682917884842", "4072396 5 18187632592815364258", "42630746 31 18341894078513931086", "474 4 17773023379441706088", "5104073 3 18410294756527247675", "542803 24 17775288261545802577", "7495541 125 16950574323324966957", "77492 1 17704075087874020459", "8272917 22 18270123409729250223", "9999458 23 17821730563731107358" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37429, 10, -2 }, { 1123, 10, -2 }, { 154, 10, -2 }, { 99, 10, -2 }, { 678, 10, -2 }, { 9, 10, -2 }, { 12, 10, -2 }, { -35, 10, -2 }, { -167, 10, -2 }, { -173, 10, -2 }, { -1, 10, -2 }, { 116, 10, -2 }, { 0, 10, 0 }, { 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 { 835589, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2012, 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, 2, 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 { "29", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 0.28", "2 -0.36", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.4", "27 0.4", "28 0.15", "29 0.15", "3 -0.9", "4 -0.01", "5 0.03", "6 0.09", "7 0.07", "8 0.47", "9 0.03" } }, { 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 { 2, 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 3 cation", "1 3 donor", "5 4 5 6 7 8 rings", "6 5 6 10 11 14 15 rings", "6 9 12 13 16 17 18 rings" } } }, count { heavy-atom 19, 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 } } }