PC-Compounds ::= { { id { id cid 43189603 }, 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 }, element { cl, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15 }, aid2 { 12, 8, 7, 8, 18, 5, 11, 17, 6, 8, 16, 7, 9, 10, 12, 19, 13, 20, 14, 21, 22, 13, 23, 15, 24, 25, 26 }, order { single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 8, below 16, 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 }, conformers { { x { { -35984, 10, -4 }, { 17393, 10, -4 }, { -5338, 10, -4 }, { 16628, 10, -4 }, { 7057, 10, -4 }, { -7219, 10, -4 }, { -14026, 10, -4 }, { 7538, 10, -4 }, { -1381, 10, -3 }, { -27412, 10, -4 }, { 29925, 10, -4 }, { -27384, 10, -4 }, { -34119, 10, -4 }, { 39918, 10, -4 }, { 46832, 10, -4 }, { 8857, 10, -4 }, { 13734, 10, -4 }, { -8083, 10, -4 }, { -8545, 10, -4 }, { -32577, 10, -4 }, { 33544, 10, -4 }, { 29619, 10, -4 }, { -44677, 10, -4 }, { 41659, 10, -4 }, { 53968, 10, -4 }, { 45519, 10, -4 } }, y { { -27499, 10, -4 }, { 25645, 10, -4 }, { 22124, 10, -4 }, { -3513, 10, -4 }, { 3478, 10, -4 }, { -82, 10, -4 }, { 11268, 10, -4 }, { 18452, 10, -4 }, { -12175, 10, -4 }, { 11091, 10, -4 }, { -3391, 10, -4 }, { -12628, 10, -4 }, { -1097, 10, -4 }, { -10439, 10, -4 }, { -21233, 10, -4 }, { 2218, 10, -4 }, { -13261, 10, -4 }, { 31429, 10, -4 }, { -21008, 10, -4 }, { 19992, 10, -4 }, { 6852, 10, -4 }, { -8055, 10, -4 }, { -1555, 10, -4 }, { -6422, 10, -4 }, { -25856, 10, -4 }, { -2563, 10, -3 } }, z { { -1896, 10, -4 }, { -2775, 10, -4 }, { 2013, 10, -4 }, { 2829, 10, -4 }, { -5593, 10, -4 }, { -2684, 10, -4 }, { 1678, 10, -4 }, { -2101, 10, -4 }, { -3899, 10, -4 }, { 5041, 10, -4 }, { -3138, 10, -4 }, { -554, 10, -4 }, { 3884, 10, -4 }, { 5513, 10, -4 }, { 1681, 10, -4 }, { -16339, 10, -4 }, { 376, 10, -3 }, { 4931, 10, -4 }, { -7368, 10, -4 }, { 8442, 10, -4 }, { -4511, 10, -4 }, { -13069, 10, -4 }, { 646, 10, -3 }, { 15466, 10, -4 }, { 8415, 10, -4 }, { -8143, 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 "0293056300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 339069, 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 { 35609, 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 { "11046707 91 18409165476744990186", "11578080 2 17822274787385019476", "11769659 78 18337953492884358319", "11806522 49 18263641925969171398", "12553582 1 18261665983178317666", "13140716 1 18342462555889718001", "14178342 30 18059309659979086483", "14965852 173 18412265051494401747", "15342168 16 10159713399307632923", "15375462 189 18186522077143843666", "15442244 35 18411704313385977217", "15536298 74 18270684285129149328", "16945 1 18269852947022247733", "17804303 29 18272091552490456936", "1813 80 17605289401769292270", "18186145 218 12613043781526467990", "19422 9 18335707152085064486", "20281475 54 18408605876850027774", "20291156 8 18335700520782263994", "20645477 70 18118953939775778039", "20871998 184 18201715094514703830", "20871998 22 18338793532531548792", "21501502 16 18268439095243615941", "21501925 9 18268985552110923625", "21650355 55 18340200778766725200", "2297311 6 18199197192071812134", "232386 152 18409174298444091286", "23366157 5 18114746070021216916", "23402539 116 18129934582245443437", "23463225 33 18411985796762731533", "23552423 10 18120381109925909965", "23559900 14 18341043035191936448", "2748010 2 18341050834599565837", "335352 9 18410856530355734213", "43471831 8 17907294712764918472", "5104073 3 18342460365102768387", "5493415 88 18411978091575480729", "5902787 121 18410011048383729034", "7364860 26 18197780105671265728" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29473, 10, -2 }, { 741, 10, -2 }, { 28, 10, -1 }, { 72, 10, -2 }, { 594, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 64, 10, -1 }, { -103, 10, -2 }, { -33, 10, -2 }, { 9, 10, -2 }, { 1, 10, -2 }, { 2, 10, -2 }, { -67, 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 { 616472, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1689, 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, 8, 16, 20, 9, 14, 7, 6, 17, 18, 13, 19, 2, 12, 3, 10, 11, 15, 4, 5 } } } } }, 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 -0.18", "10 -0.15", "11 0.41", "12 0.18", "13 -0.15", "14 -0.29", "15 -0.3", "17 0.36", "18 0.37", "19 0.15", "2 -0.57", "20 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.55", "4 -0.9", "5 0.47", "6 -0.14", "7 0.12", "8 0.57", "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 { 34, 10, -1 } }, { 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 15 hydrophobe", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "5 3 5 6 7 8 rings", "6 6 7 9 10 12 13 rings" } } }, count { heavy-atom 15, 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 3 } } }