PC-Compounds ::= { { id { id cid 24825239 }, 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 }, element { cl, s, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 10, 11, 11, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 9, 11, 14, 5, 16, 17, 12, 14, 7, 8, 9, 10, 13, 9, 22, 10, 23, 24, 12, 18, 19, 15, 25, 15, 26, 27, 28, 29, 30, 31, 32, 20, 33, 21, 34, 21, 35, 36 }, order { single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 13, ltop 6, lbottom 25, right 15, rtop 26, rbottom 14, parity opposite, 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, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { -19547, 10, -4 }, { 2979, 10, -3 }, { -59497, 10, -4 }, { 26607, 10, -4 }, { -45523, 10, -4 }, { -17883, 10, -4 }, { -39865, 10, -4 }, { -3736, 10, -3 }, { -26044, 10, -4 }, { -23539, 10, -4 }, { 43998, 10, -4 }, { 4028, 10, -3 }, { -3233, 10, -4 }, { 20181, 10, -4 }, { 6132, 10, -4 }, { -68056, 10, -4 }, { -65468, 10, -4 }, { 57464, 10, -4 }, { 50419, 10, -4 }, { 67299, 10, -4 }, { 63845, 10, -4 }, { -45937, 10, -4 }, { -41274, 10, -4 }, { -17369, 10, -4 }, { 194, 10, -4 }, { 2192, 10, -4 }, { -65633, 10, -4 }, { -67278, 10, -4 }, { -7861, 10, -3 }, { -6338, 10, -3 }, { -6189, 10, -3 }, { -76376, 10, -4 }, { 60237, 10, -4 }, { 47832, 10, -4 }, { 77784, 10, -4 }, { 71632, 10, -4 } }, y { { 2715, 10, -3 }, { -15016, 10, -4 }, { -3698, 10, -4 }, { 5246, 10, -4 }, { -1889, 10, -4 }, { 1677, 10, -4 }, { 10196, 10, -4 }, { -1219, 10, -3 }, { 11979, 10, -4 }, { -10408, 10, -4 }, { -7313, 10, -4 }, { 3361, 10, -4 }, { 3031, 10, -4 }, { -38, 10, -2 }, { -4986, 10, -4 }, { 6891, 10, -4 }, { -1622, 10, -3 }, { -10487, 10, -4 }, { 11117, 10, -4 }, { -2654, 10, -4 }, { 8013, 10, -4 }, { 18416, 10, -4 }, { -21769, 10, -4 }, { -18556, 10, -4 }, { 1133, 10, -3 }, { -13076, 10, -4 }, { 9399, 10, -4 }, { 15868, 10, -4 }, { 3948, 10, -4 }, { -1826, 10, -3 }, { -24565, 10, -4 }, { -1605, 10, -3 }, { -188, 10, -2 }, { 19472, 10, -4 }, { -4941, 10, -4 }, { 13995, 10, -4 } }, z { { 769, 10, -3 }, { 10837, 10, -4 }, { -312, 10, -4 }, { -4802, 10, -4 }, { -927, 10, -4 }, { -2147, 10, -4 }, { 3133, 10, -4 }, { -5598, 10, -4 }, { 2524, 10, -4 }, { -6208, 10, -4 }, { 483, 10, -3 }, { -34, 10, -2 }, { -2992, 10, -4 }, { 2209, 10, -4 }, { 3172, 10, -4 }, { 4656, 10, -4 }, { -4511, 10, -4 }, { 7227, 10, -4 }, { -9431, 10, -4 }, { 1137, 10, -4 }, { -7088, 10, -4 }, { 6817, 10, -4 }, { -8878, 10, -4 }, { -9926, 10, -4 }, { -9147, 10, -4 }, { 9325, 10, -4 }, { 15044, 10, -4 }, { -1578, 10, -4 }, { 4552, 10, -4 }, { -15072, 10, -4 }, { 1623, 10, -4 }, { -3481, 10, -4 }, { 13636, 10, -4 }, { -15874, 10, -4 }, { 2861, 10, -4 }, { -11739, 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 "017ACD9700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 698182, 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 { 25443, 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 { "10299344 5 18409167718665190659", "10595046 47 18408886218176859824", "10968037 39 18408040723921274855", "11045977 3 13045954529317206708", "11315181 36 18343866632654995897", "11524674 6 15985103037663910079", "11963148 33 18201993352435440175", "12091667 2 17603866698526857975", "12107183 9 17616248079507219576", "12166972 35 18113338630470645932", "12236239 1 18334012787454929639", "12390115 104 17417261909845304793", "12516196 113 18272930539839173881", "12596602 18 18259703393371318426", "12788726 201 18342456998275741033", "12916748 109 18201441359459326892", "13288520 33 18343300379945420853", "13533116 47 18260261919914912410", "14251764 18 18410293626908604511", "14251764 46 17022901259093839583", "15927050 60 17551228905833249596", "17834072 33 18335419067385572908", "18006028 8 18273210911710870341", "19377110 9 18409450245671246384", "200 152 18260827098555095361", "21033648 29 16009017424136743380", "21033650 10 18055100712805061956", "21065198 48 18335138631500869272", "21267235 1 18341617048901886867", "21304253 13 17917994980139409873", "22224240 67 17313101986595985506", "2297311 6 17918279748580075641", "23035841 295 18411418418946045187", "23402539 116 18341608226506317759", "23522609 53 18267893668609810033", "23536379 177 18408603647693409842", "23557571 272 17561094574397578612", "23559900 14 18115024237841259825", "29717793 49 18412267225228129054", "335352 9 18343015598355809853", "34797466 226 17418098750100607244", "3545911 37 18040998449111659450", "4073 2 17386013918153717562", "4325135 7 18408041805957589014", "5283156 175 18410011013786646426", "542803 24 18409165506746249862", "54446538 1 18408323276855895884", "59755656 215 16630531712832859310", "59755656 520 17530962510057703171" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42793, 10, -2 }, { 1921, 10, -2 }, { 174, 10, -2 }, { 91, 10, -2 }, { 68, 10, -2 }, { 65, 10, -2 }, { 4, 10, -2 }, { -218, 10, -2 }, { -95, 10, -2 }, { -122, 10, -2 }, { 29, 10, -2 }, { 49, 10, -2 }, { -1, 10, -2 }, { -191, 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 { 905707, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2429, 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 { 2, 9, 8, 1, 5, 7, 12, 10, 6, 4, 11, 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 { "30", "1 -0.18", "10 -0.15", "11 0.04", "12 0.23", "13 -0.18", "14 0.33", "15 -0.11", "16 0.37", "17 0.37", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.84", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "5 0.1", "6 0.03", "7 -0.15", "8 -0.15", "9 0.18" } }, { 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 { "5", "1 3 cation", "1 4 acceptor", "5 2 4 11 12 14 rings", "6 11 12 18 19 20 21 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }