PC-Compounds ::= { { id { id cid 201042 }, 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 { 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17 }, aid2 { 3, 11, 23, 3, 4, 5, 18, 6, 19, 7, 9, 8, 10, 20, 21, 22, 12, 24, 13, 25, 14, 26, 15, 27, 28, 29, 30, 16, 31, 17, 32, 16, 33, 17, 34, 35, 36 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 1, top 2, bottom 6, below 19, parity any, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { -16548, 10, -4 }, { -115, 10, -4 }, { -2988, 10, -4 }, { 13686, 10, -4 }, { -10939, 10, -4 }, { 6928, 10, -4 }, { 19796, 10, -4 }, { -13197, 10, -4 }, { 19485, 10, -4 }, { -18052, 10, -4 }, { -19581, 10, -4 }, { 32385, 10, -4 }, { -2308, 10, -3 }, { 32076, 10, -4 }, { -27933, 10, -4 }, { 38524, 10, -4 }, { -30447, 10, -4 }, { -255, 10, -4 }, { -236, 10, -3 }, { 1732, 10, -3 }, { 5315, 10, -4 }, { 6268, 10, -4 }, { -17451, 10, -4 }, { 15243, 10, -4 }, { -7685, 10, -4 }, { 14766, 10, -4 }, { -16205, 10, -4 }, { -17346, 10, -4 }, { -30331, 10, -4 }, { -14546, 10, -4 }, { 37425, 10, -4 }, { -25063, 10, -4 }, { 36838, 10, -4 }, { -33621, 10, -4 }, { 48324, 10, -4 }, { -38135, 10, -4 } }, y { { -23777, 10, -4 }, { -5188, 10, -4 }, { -1956, 10, -3 }, { 262, 10, -4 }, { 4988, 10, -4 }, { -29898, 10, -4 }, { 9123, 10, -4 }, { 15512, 10, -4 }, { -3898, 10, -4 }, { 3281, 10, -4 }, { -36806, 10, -4 }, { 14094, 10, -4 }, { 24806, 10, -4 }, { 1073, 10, -4 }, { 12578, 10, -4 }, { 10069, 10, -4 }, { 2334, 10, -3 }, { -6231, 10, -4 }, { -19778, 10, -4 }, { -26672, 10, -4 }, { -31738, 10, -4 }, { -39473, 10, -4 }, { -24103, 10, -4 }, { 12215, 10, -4 }, { 16704, 10, -4 }, { -10635, 10, -4 }, { -4717, 10, -4 }, { -37342, 10, -4 }, { -38629, 10, -4 }, { -44991, 10, -4 }, { 21068, 10, -4 }, { 33166, 10, -4 }, { -201, 10, -3 }, { 11486, 10, -4 }, { 13943, 10, -4 }, { 30583, 10, -4 } }, z { { 4067, 10, -4 }, { 5676, 10, -4 }, { 269, 10, -4 }, { 1976, 10, -4 }, { 2126, 10, -4 }, { 5758, 10, -4 }, { 10557, 10, -4 }, { 10719, 10, -4 }, { -9792, 10, -4 }, { -9544, 10, -4 }, { -1576, 10, -4 }, { 7185, 10, -4 }, { 7477, 10, -4 }, { -13163, 10, -4 }, { -12786, 10, -4 }, { -4673, 10, -4 }, { -4275, 10, -4 }, { 16654, 10, -4 }, { -10661, 10, -4 }, { 466, 10, -3 }, { 16447, 10, -4 }, { 485, 10, -4 }, { 14215, 10, -4 }, { 19904, 10, -4 }, { 19986, 10, -4 }, { -16828, 10, -4 }, { -16615, 10, -4 }, { -12285, 10, -4 }, { -521, 10, -4 }, { 3655, 10, -4 }, { 13812, 10, -4 }, { 14121, 10, -4 }, { -22426, 10, -4 }, { -21975, 10, -4 }, { -7301, 10, -4 }, { -6804, 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 "0003115200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 535401, 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 { 20297, 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 { "10165383 225 18048068218504922916", "11640471 11 17749379382471064764", "11725454 13 17128412611652342016", "12138202 97 18411701015009213164", "12173636 292 18338520746564341685", "12251169 10 12829501328425137500", "12730499 353 18120665639051928353", "12788726 201 17973159818855438610", "13294875 104 18268419141036367274", "13681431 1 17181936545128344059", "13764800 53 18408328799730080137", "14955137 171 17620765976664623411", "15309172 13 18188497873627066029", "15490181 7 18338246985032253650", "16752209 62 18117545430719963882", "16945 1 18337667619734523049", "17134986 127 18262802843799332620", "17357779 13 17911225441175099639", "18186145 218 18269561546128397588", "18534176 82 18342737472361644588", "19765921 60 18128811954539340353", "20097449 115 17615408494794687843", "20510252 161 18194400219738109098", "20600515 1 17539676319879727758", "20711985 344 18191308384382686418", "21160774 45 18410296951730171867", "21330990 113 18267326359527619659", "21524375 3 18187647938232352616", "2255824 54 17906168447817133867", "22802520 49 18060147565243587784", "22907989 373 18267316515114404780", "23402539 116 18051405464213287302", "23419403 2 17199376337443675491", "23557571 272 18051136088412644052", "23559900 14 18271816666959150606", "23598291 2 17410772467437421149", "25 1 18127703633981034860", "2748010 2 18191605067875313915", "305870 269 18192708951737644712", "350125 39 18335711481275286707", "458136 41 18122078511313668289", "6049 1 17987248905140530432", "6442390 28 18268168499603468417", "7364860 26 17834108645928509105", "74978 22 18410012135295473464", "81228 2 18120104028415744258", "84936 182 18053374405754469904", "9981440 41 17558238125325330104" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34487, 10, -2 }, { 54, 10, -1 }, { 364, 10, -2 }, { 12, 10, -1 }, { 286, 10, -2 }, { 392, 10, -2 }, { 17, 10, -2 }, { -381, 10, -2 }, { 136, 10, -2 }, { -298, 10, -2 }, { -63, 10, -2 }, { 14, 10, -2 }, { -36, 10, -2 }, { 19, 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 { 729041, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1924, 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, 4, 6, 3, 7, 5, 8, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.9", "10 -0.15", "11 0.27", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "2 0.29", "23 0.36", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 0.27", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.14", "5 -0.14", "7 -0.15", "8 -0.15", "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 { 4, 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 { "4", "1 1 cation", "1 1 donor", "6 4 7 9 12 14 16 rings", "6 5 8 10 13 15 17 rings" } } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }