PC-Compounds ::= { { id { id cid 19863888 }, 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, 37 }, element { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23 }, aid2 { 3, 4, 5, 12, 14, 32, 35, 10, 18, 29, 21, 36, 37, 9, 11, 14, 13, 15, 11, 16, 24, 13, 17, 25, 17, 16, 26, 27, 28, 19, 20, 21, 30, 22, 31, 23, 23, 33, 34 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, double, single, single, single, single, double, double, 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, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { -5323, 10, -3 }, { -7268, 10, -4 }, { -55486, 10, -4 }, { -59256, 10, -4 }, { -57292, 10, -4 }, { 25756, 10, -4 }, { 45073, 10, -4 }, { -815, 10, -3 }, { -16, 10, -1 }, { 11795, 10, -4 }, { 5735, 10, -4 }, { -35949, 10, -4 }, { -29887, 10, -4 }, { -1442, 10, -3 }, { -9734, 10, -4 }, { 4075, 10, -4 }, { -28229, 10, -4 }, { 36467, 10, -4 }, { 35463, 10, -4 }, { 48082, 10, -4 }, { 46074, 10, -4 }, { 58692, 10, -4 }, { 57689, 10, -4 }, { 11778, 10, -4 }, { -35905, 10, -4 }, { -15568, 10, -4 }, { 8686, 10, -4 }, { -32875, 10, -4 }, { 28647, 10, -4 }, { 26569, 10, -4 }, { 4898, 10, -3 }, { -13306, 10, -4 }, { 67735, 10, -4 }, { 66028, 10, -4 }, { -64882, 10, -4 }, { 52751, 10, -4 }, { 3664, 10, -3 } }, y { { -4117, 10, -4 }, { -21642, 10, -4 }, { -10162, 10, -4 }, { 913, 10, -3 }, { -14258, 10, -4 }, { 16132, 10, -4 }, { -24863, 10, -4 }, { 881, 10, -4 }, { 11493, 10, -4 }, { 1458, 10, -3 }, { 2585, 10, -4 }, { -2204, 10, -4 }, { 9791, 10, -4 }, { -11123, 10, -4 }, { 23497, 10, -4 }, { 25016, 10, -4 }, { -12643, 10, -4 }, { 7015, 10, -4 }, { -435, 10, -3 }, { 9349, 10, -4 }, { -13381, 10, -4 }, { 32, 10, -3 }, { -11045, 10, -4 }, { -5456, 10, -4 }, { 1793, 10, -3 }, { 31788, 10, -4 }, { 34404, 10, -4 }, { -22045, 10, -4 }, { 25714, 10, -4 }, { -6198, 10, -4 }, { 18164, 10, -4 }, { -29, 10, -1 }, { 2137, 10, -4 }, { -18005, 10, -4 }, { -1179, 10, -3 }, { -31431, 10, -4 }, { -26592, 10, -4 } }, z { { 978, 10, -4 }, { -11927, 10, -4 }, { 16, 10, -1 }, { 783, 10, -4 }, { -8626, 10, -4 }, { -1995, 10, -4 }, { 15498, 10, -4 }, { -323, 10, -3 }, { 1873, 10, -4 }, { -712, 10, -4 }, { -4461, 10, -4 }, { -646, 10, -4 }, { 3101, 10, -4 }, { -6953, 10, -4 }, { 5594, 10, -4 }, { 4307, 10, -4 }, { -5661, 10, -4 }, { -1315, 10, -4 }, { 6708, 10, -4 }, { -8678, 10, -4 }, { 7369, 10, -4 }, { -8017, 10, -4 }, { 7, 10, -4 }, { -8608, 10, -4 }, { 7096, 10, -4 }, { 9543, 10, -4 }, { 7272, 10, -4 }, { -852, 10, -3 }, { -3755, 10, -4 }, { 12685, 10, -4 }, { -14977, 10, -4 }, { -13918, 10, -4 }, { -13752, 10, -4 }, { 44, 10, -3 }, { 18509, 10, -4 }, { 15949, 10, -4 }, { 20806, 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 "012F195000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 848745, 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 { 60978, 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 { "11578080 2 18116687713494396372", "11607047 403 14972597079523166567", "12107183 9 17687180890388135832", "12236239 1 18334017194049469708", "12516196 113 18130787888751289960", "12553582 1 18341883100656318996", "12633257 1 17274822475846710896", "12788726 201 18272098171140951760", "13167823 11 18408605838543540068", "13533116 47 18333448725416403562", "13551218 46 18343022155557840174", "13862211 1 18272368698345861767", "14528608 73 7997970176057829259", "15183329 4 18411980252434758157", "15537594 2 18410011061522124422", "15927050 60 17695344072666052820", "17349148 13 17917712422144663725", "17492 89 18192710034692304898", "17804303 29 18131349717749927952", "17857418 61 18410290302783096530", "1813 80 18041288681801026468", "19141452 34 17632577192520467734", "19319366 153 18187079586059977170", "19489759 90 15841558470400310595", "20028762 73 17632010957334290559", "20567600 75 17603299350152671719", "21267235 1 18412553110782616748", "21703447 108 17196272459020955663", "22182313 1 17773325538774952093", "22950370 63 18408323297781813920", "2297311 6 18060147513941493724", "23366157 5 17979628262599226441", "23402539 116 17989485234423974061", "23522609 53 18124065465874707585", "23559900 14 17632295739509573752", "3004659 81 18334858312360997572", "335352 9 18342738525272334221", "3411729 13 17344616266239489112", "345986 75 18339349769709621552", "350125 39 18413108342443027837", "351380 3 18413107264606177030", "4072396 5 18131632266420632773", "46194498 28 16732985366577684900", "465052 167 18411987974617060262", "5104073 3 17845095250145571987", "53794403 172 8069155836328252822", "54039377 194 18262518071274812210", "559249 180 18337668607550854644", "59755656 215 18272939284350442967", "6138700 20 18341897376769122719", "7226269 152 17346324786806836113", "8863177 126 18044667627030739955" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44374, 10, -2 }, { 1454, 10, -2 }, { 23, 10, -1 }, { 103, 10, -2 }, { 27, 10, -2 }, { 26, 10, -2 }, { -17, 10, -2 }, { -607, 10, -2 }, { -87, 10, -2 }, { -55, 10, -2 }, { -35, 10, -2 }, { -19, 10, -2 }, { -44, 10, -2 }, { -137, 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 { 96545, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2419, 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, 6, 39, 19, 14, 13, 15, 29, 42, 18, 33, 31, 2, 8, 17, 4, 41, 16, 23, 5, 12, 10, 38, 20, 27, 35, 22, 26, 30, 36, 7, 25, 32, 11, 21, 28, 24, 3, 37, 9, 40, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 1.49", "10 0.1", "11 -0.15", "12 -0.01", "13 -0.15", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.1", "19 -0.15", "2 -0.53", "20 -0.15", "21 0.1", "22 -0.15", "23 -0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.4", "3 -0.68", "30 0.15", "31 0.15", "32 0.45", "33 0.15", "34 0.15", "35 0.5", "36 0.4", "37 0.4", "4 -0.65", "5 -0.65", "6 -0.6", "7 -0.9" } }, { 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 { "12", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 cation", "1 7 donor", "4 1 3 4 5 anion", "6 18 19 20 21 22 23 rings", "6 8 9 10 11 15 16 rings", "6 8 9 12 13 14 17 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }