PC-Compounds ::= { { id { id cid 9060 }, 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 }, element { o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 14, 14, 15 }, aid2 { 13, 27, 13, 9, 10, 20, 8, 24, 25, 6, 7, 10, 8, 16, 17, 9, 11, 13, 18, 12, 19, 14, 21, 15, 22, 15, 23, 26 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 4, top 13, bottom 6, below 18, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { -14202, 10, -4 }, { -25635, 10, -4 }, { 16436, 10, -4 }, { -388, 10, -2 }, { -1531, 10, -4 }, { -15132, 10, -4 }, { 8623, 10, -4 }, { -25642, 10, -4 }, { 19789, 10, -4 }, { 3572, 10, -4 }, { 9388, 10, -4 }, { 3173, 10, -3 }, { -22117, 10, -4 }, { 21268, 10, -4 }, { 32255, 10, -4 }, { -18427, 10, -4 }, { -14802, 10, -4 }, { -26425, 10, -4 }, { -78, 10, -3 }, { 22588, 10, -4 }, { 95, 10, -3 }, { 40289, 10, -4 }, { 21919, 10, -4 }, { -41596, 10, -4 }, { -45755, 10, -4 }, { 41385, 10, -4 }, { -11798, 10, -4 } }, y { { 8157, 10, -4 }, { 19491, 10, -4 }, { -20069, 10, -4 }, { -3628, 10, -4 }, { -11312, 10, -4 }, { -9814, 10, -4 }, { -1349, 10, -4 }, { -486, 10, -3 }, { -71, 10, -2 }, { -22705, 10, -4 }, { 1205, 10, -3 }, { -93, 10, -4 }, { 8865, 10, -4 }, { 19183, 10, -4 }, { 13185, 10, -4 }, { -19455, 10, -4 }, { -2895, 10, -4 }, { -11883, 10, -4 }, { -32451, 10, -4 }, { -26678, 10, -4 }, { 16886, 10, -4 }, { -4754, 10, -4 }, { 29518, 10, -4 }, { -12629, 10, -4 }, { -1319, 10, -4 }, { 1891, 10, -3 }, { 17056, 10, -4 } }, z { { -16976, 10, -4 }, { -995, 10, -4 }, { -5435, 10, -4 }, { 5749, 10, -4 }, { 4218, 10, -4 }, { 978, 10, -3 }, { 3851, 10, -4 }, { -484, 10, -4 }, { -2253, 10, -4 }, { -1564, 10, -4 }, { 8141, 10, -4 }, { -4291, 10, -4 }, { -5958, 10, -4 }, { 617, 10, -3 }, { 47, 10, -4 }, { 13887, 10, -4 }, { 18308, 10, -4 }, { -8871, 10, -4 }, { -3284, 10, -4 }, { -9975, 10, -4 }, { 12975, 10, -4 }, { -9056, 10, -4 }, { 9468, 10, -4 }, { 9633, 10, -4 }, { -134, 10, -3 }, { -1384, 10, -4 }, { -20327, 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 "0000236400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 203132, 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 { 4582, 10, -2 } }, { 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 18341612637670079438", "10608611 8 18408603630492564929", "11031198 65 18342742918110962310", "11132069 177 18189330337378798425", "11471102 20 18343022189832721161", "11578080 2 8408286333729413535", "12654215 9 18339355250140663908", "13132413 78 17102813562585277602", "13294875 104 16811768436666108123", "13464514 151 18194405485384000452", "13839132 238 18187079520838258991", "15219456 202 18408886209033050227", "15775835 57 18200879585751970831", "16945 1 18341604932229640570", "17844478 74 18261404385388912891", "18186145 218 18130794477215005320", "21028194 46 18334292089035848048", "21501502 16 18335416812185065627", "21524375 3 18339358686030442626", "21947302 44 18337945705998010866", "22802520 49 18264773164235604389", "23402539 116 17968933218685488171", "23402655 69 18272931618192443685", "238 59 18123437597605775477", "25 1 18412829053598863448", "2748010 2 17838908375340942370", "3286 77 18408600331725651199", "63268167 104 18202005404159962474", "77492 1 16845580802779571291", "81228 2 17332792255026495498" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28699, 10, -2 }, { 518, 10, -2 }, { 217, 10, -2 }, { 98, 10, -2 }, { 14, 10, -1 }, { 26, 10, -2 }, { -15, 10, -2 }, { -168, 10, -2 }, { -9, 10, -2 }, { -46, 10, -2 }, { -5, 10, -2 }, { 28, 10, -2 }, { -14, 10, -2 }, { 72, 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 { 619239, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1583, 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, 9, 18, 14, 7, 19, 15, 2, 11, 16, 5, 6, 3, 17, 13, 4, 10, 12, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.65", "10 -0.3", "11 -0.15", "12 -0.15", "13 0.66", "14 -0.15", "15 -0.15", "19 0.15", "2 -0.57", "20 0.27", "21 0.15", "22 0.15", "23 0.15", "24 0.36", "25 0.36", "26 0.15", "27 0.5", "3 0.03", "4 -0.99", "5 -0.18", "6 0.18", "8 0.33", "9 -0.15" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 cation", "1 4 donor", "3 1 2 13 anion", "5 3 5 7 9 10 rings", "6 7 9 11 12 14 15 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }