PC-Compounds ::= { { id { id cid 7067772 }, 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 }, element { o, o, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 18, 18, 18 }, aid2 { 14, 15, 11, 27, 13, 28, 15, 29, 16, 30, 17, 10, 12, 17, 26, 10, 17, 18, 12, 13, 19, 15, 20, 14, 21, 16, 22, 23, 24, 25, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 13, bottom 12, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 15, bottom 11, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 11, bottom 14, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 16, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 4, bottom 12, below 23, parity clockwise, 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 }, conformers { { x { { -23629, 10, -4 }, { -1317, 10, -4 }, { -27966, 10, -4 }, { -4751, 10, -4 }, { -50056, 10, -4 }, { 21082, 10, -4 }, { 48406, 10, -4 }, { 12049, 10, -4 }, { 35402, 10, -4 }, { 36728, 10, -4 }, { -7697, 10, -4 }, { -1644, 10, -4 }, { -22746, 10, -4 }, { -29658, 10, -4 }, { -9944, 10, -4 }, { -44487, 10, -4 }, { 22729, 10, -4 }, { 47499, 10, -4 }, { -5714, 10, -4 }, { -1477, 10, -4 }, { -24419, 10, -4 }, { -28766, 10, -4 }, { -9186, 10, -4 }, { -46021, 10, -4 }, { -49939, 10, -4 }, { 13553, 10, -4 }, { -2975, 10, -4 }, { -37019, 10, -4 }, { -717, 10, -3 }, { -45165, 10, -4 }, { 5409, 10, -3 }, { 52527, 10, -4 }, { 45176, 10, -4 } }, y { { -11445, 10, -4 }, { 22866, 10, -4 }, { 22234, 10, -4 }, { -24197, 10, -4 }, { -13658, 10, -4 }, { 10819, 10, -4 }, { -10613, 10, -4 }, { -3071, 10, -4 }, { 315, 10, -4 }, { -8917, 10, -4 }, { 11056, 10, -4 }, { -1078, 10, -4 }, { 12145, 10, -4 }, { -1255, 10, -4 }, { -13705, 10, -4 }, { -909, 10, -4 }, { 3217, 10, -4 }, { 6196, 10, -4 }, { 1066, 10, -3 }, { 856, 10, -4 }, { 15383, 10, -4 }, { -4096, 10, -4 }, { -16898, 10, -4 }, { 1291, 10, -4 }, { 6459, 10, -4 }, { -8542, 10, -4 }, { 23452, 10, -4 }, { 2423, 10, -3 }, { -3259, 10, -3 }, { -20163, 10, -4 }, { -1812, 10, -4 }, { 12095, 10, -4 }, { 12739, 10, -4 } }, z { { -4403, 10, -4 }, { -1403, 10, -4 }, { 955, 10, -3 }, { -9225, 10, -4 }, { 2673, 10, -4 }, { -15284, 10, -4 }, { 14905, 10, -4 }, { 652, 10, -4 }, { -395, 10, -4 }, { 1124, 10, -3 }, { 3499, 10, -4 }, { -3623, 10, -4 }, { 944, 10, -4 }, { 3593, 10, -4 }, { -1064, 10, -4 }, { 38, 10, -4 }, { -5688, 10, -4 }, { -6009, 10, -4 }, { 14281, 10, -4 }, { -14436, 10, -4 }, { -9409, 10, -4 }, { 14167, 10, -4 }, { 9411, 10, -4 }, { -10579, 10, -4 }, { 5995, 10, -4 }, { 9052, 10, -4 }, { -10967, 10, -4 }, { 6635, 10, -4 }, { -4954, 10, -4 }, { -265, 10, -3 }, { -9494, 10, -4 }, { 1713, 10, -4 }, { -14452, 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 "006BD87C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 388238, 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 { 60961, 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 { "10062212 137 18408884040665402903", "11132069 177 18270124509077289057", "12236239 1 18187086161232231988", "12839892 36 18341323401524402363", "13140716 1 18127415777094327219", "13581323 91 18343019986672786308", "13690532 89 18187081758489885291", "13862211 1 18341608257151837559", "14178342 30 18127984013862554009", "14420673 8 17763742088560164370", "15042514 8 18270683198518696215", "15209294 21 17489041348936905673", "15536298 74 18058174925029162686", "15669948 3 18341894142890792534", "16945 1 18272100413324454253", "17862501 102 18407758131746645635", "1813 80 17386853812257459230", "18522853 276 18411985784062601773", "200 152 17894910737170168785", "20510252 161 18060428979790232225", "20645477 70 16660353763093345482", "21267235 1 18337402599109995182", "2297311 6 18130238090298796588", "23402539 116 18273208716586826703", "23463225 33 18335704918432915334", "23557571 272 17703523124600228548", "23559900 14 17916596324017530294", "23598291 2 17968387745096289364", "2748010 2 18054245236760144615", "4072396 5 18412260610788562827", "4340502 62 14189303694419636231", "43471831 8 18339364050349851063", "465052 167 18189063143548577611", "474 4 17533227594637777676", "5104073 3 18408324367397801264", "5374978 207 18341609343567105792", "573450 72 18336543828614619864", "77492 1 18186806880946944828", "90316 7 18262515888581911340" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3144, 10, -1 }, { 917, 10, -2 }, { 194, 10, -2 }, { 1, 10, 0 }, { 387, 10, -2 }, { 18, 10, -2 }, { 7, 10, -2 }, { -166, 10, -2 }, { 186, 10, -2 }, { -107, 10, -2 }, { -1, 10, -2 }, { 95, 10, -2 }, { -7, 10, -2 }, { -121, 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 { 625888, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1828, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 29, 20, 37, 6, 4, 44, 43, 22, 41, 36, 31, 35, 8, 14, 7, 38, 42, 27, 17, 11, 32, 2, 46, 30, 19, 10, 21, 24, 23, 18, 26, 45, 39, 12, 3, 28, 40, 9, 34, 13, 5, 16, 25, 33 } } } } }, 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 -0.56", "10 -0.02", "11 0.28", "12 0.3", "13 0.28", "14 0.28", "15 0.56", "16 0.28", "17 0.69", "18 0.3", "2 -0.68", "26 0.37", "27 0.4", "28 0.4", "29 0.4", "3 -0.68", "30 0.4", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.16", "8 -0.73", "9 -0.18" } }, { 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 { 62, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 8 donor", "6 1 11 12 13 14 15 rings" } } }, count { heavy-atom 18, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }