PC-Compound ::= { id { id cid 451088 }, 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 }, element { n, n, 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 }, isotope { { aid 11, value 11 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14 }, aid2 { 5, 11, 12, 7, 8, 20, 4, 5, 15, 16, 6, 8, 17, 18, 7, 9, 10, 19, 13, 21, 14, 22, 23, 24, 25, 26, 27, 28, 14, 29, 30 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -37016, 10, -4 }, { 1767, 10, -3 }, { -14323, 10, -4 }, { -452, 10, -4 }, { -23423, 10, -4 }, { 10216, 10, -4 }, { 2147, 10, -3 }, { 444, 10, -3 }, { 11382, 10, -4 }, { 33881, 10, -4 }, { -36973, 10, -4 }, { -45404, 10, -4 }, { 23734, 10, -4 }, { 34798, 10, -4 }, { -18511, 10, -4 }, { -13864, 10, -4 }, { -2366, 10, -3 }, { -19022, 10, -4 }, { -29, 10, -3 }, { 23771, 10, -4 }, { 2856, 10, -4 }, { 42499, 10, -4 }, { -3313, 10, -3 }, { -47223, 10, -4 }, { -31266, 10, -4 }, { -41835, 10, -4 }, { -55754, 10, -4 }, { -45677, 10, -4 }, { 24692, 10, -4 }, { 44296, 10, -4 } }, y { { 786, 10, -4 }, { -20055, 10, -4 }, { -5134, 10, -4 }, { -8485, 10, -4 }, { -2804, 10, -4 }, { 694, 10, -4 }, { -6822, 10, -4 }, { -2116, 10, -3 }, { 14718, 10, -4 }, { -992, 10, -4 }, { 1284, 10, -3 }, { 2788, 10, -4 }, { 20689, 10, -4 }, { 12936, 10, -4 }, { -13192, 10, -4 }, { 372, 10, -3 }, { -12034, 10, -4 }, { 4945, 10, -4 }, { -30869, 10, -4 }, { -27824, 10, -4 }, { 20915, 10, -4 }, { -702, 10, -3 }, { 10847, 10, -4 }, { 16418, 10, -4 }, { 21035, 10, -4 }, { 1105, 10, -3 }, { 489, 10, -3 }, { -6303, 10, -4 }, { 31503, 10, -4 }, { 17782, 10, -4 } }, z { { -325, 10, -4 }, { -1341, 10, -4 }, { 7989, 10, -4 }, { 4175, 10, -4 }, { -4224, 10, -4 }, { 2073, 10, -4 }, { -1377, 10, -4 }, { 2003, 10, -4 }, { 2774, 10, -4 }, { -417, 10, -3 }, { 7977, 10, -4 }, { -1215, 10, -3 }, { 6, 10, -4 }, { -341, 10, -3 }, { 14163, 10, -4 }, { 14419, 10, -4 }, { -10169, 10, -4 }, { -10655, 10, -4 }, { 2524, 10, -4 }, { -3477, 10, -4 }, { 5405, 10, -4 }, { -683, 10, -3 }, { 18025, 10, -4 }, { 9556, 10, -4 }, { 3456, 10, -4 }, { -18407, 10, -4 }, { -9226, 10, -4 }, { -18262, 10, -4 }, { 527, 10, -4 }, { -5522, 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 "0006E21000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 246012, 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 { 25463, 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 { "10608611 8 18334015016622135953", "10980938 120 18410855434363632777", "11031198 65 18335990817241869095", "11471102 20 18409728448020013932", "11543360 7 16271646792515843200", "11796584 16 14692304884522137892", "12654215 9 18407761439161587796", "12730499 353 18260832592557050699", "13380535 76 18408604794307461034", "13705890 14 15410901768580396132", "13922767 16 18410008853803082024", "14251717 144 18411978044436394039", "14415576 193 18409733962605145173", "14897335 6 18411696625204704298", "14911166 2 18339935869921863646", "15279308 100 18265342892111642452", "15442244 35 18053106116384906081", "15775835 57 18412828014216719589", "16945 1 18340784705693802602", "18186145 218 18410862057308743805", "20606313 2 18409728452330772932", "20645476 183 17846493747157943519", "20645477 70 18339358565961346935", "21499 59 18410009978847201655", "21524375 3 18335135448735144818", "21639500 275 18410846672841443077", "22096605 113 18410571807961780283", "22289505 5 18263631880188827405", "231179 274 17749381568377167045", "23402539 116 18130786750753488756", "23402655 69 18342173350035171485", "23557571 272 17312828178183312357", "23559900 14 18127707113891352340", "23598291 2 17987236621433694215", "25 1 18408890637270991418", "2748010 2 18052274070025248666", "3060560 45 18341891883426966598", "3082319 5 18060696183049242013", "4028521 119 18259977168120721845", "4072396 5 18335686231795088778", "474 4 18334858354925873293", "57096353 35 18131063849158537917", "84936 182 18131348652366086528" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27815, 10, -2 }, { 733, 10, -2 }, { 2, 10, 0 }, { 87, 10, -2 }, { 701, 10, -2 }, { 19, 10, -2 }, { -6, 10, -2 }, { -297, 10, -2 }, { -181, 10, -2 }, { -135, 10, -2 }, { 16, 10, -2 }, { 68, 10, -2 }, { -7, 10, -2 }, { -15, 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 { 587555, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1593, 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, 3, 9, 8, 6, 10, 4, 2, 7, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "19", "1 -0.81", "10 -0.15", "11 0.27", "12 0.27", "13 -0.15", "14 -0.15", "19 0.15", "2 0.03", "20 0.27", "21 0.15", "22 0.15", "29 0.15", "3 0.18", "30 0.15", "4 -0.18", "5 0.27", "7 -0.15", "8 -0.3", "9 -0.15" } }, { 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 "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "5", "1 1 cation", "1 2 cation", "1 2 donor", "5 2 4 6 7 8 rings", "6 6 7 9 10 13 14 rings" } } }, count { heavy-atom 14, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 1, covalent-unit 1, tautomers 1 } }