PC-Compounds ::= { { id { id cid 70540455 }, 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 { i, p, o, o, o, o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 22, 24 }, aid2 { 21, 6, 7, 8, 9, 17, 18, 15, 31, 16, 32, 19, 36, 37, 17, 20, 21, 21, 22, 20, 24, 23, 24, 23, 34, 35, 16, 17, 25, 18, 26, 27, 19, 28, 29, 30, 22, 23, 33 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 15, above 4, top 16, bottom 17, below 25, parity any, type tetrahedral }, tetrahedral { center 16, above 5, top 15, bottom 18, below 26, parity any, type tetrahedral }, tetrahedral { center 17, above 3, top 10, bottom 15, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 3, top 16, bottom 19, below 28, 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, 34, 35, 36, 37 }, conformers { { x { { -37045, 10, -4 }, { 44859, 10, -4 }, { 7236, 10, -4 }, { -1844, 10, -4 }, { 4918, 10, -4 }, { 33555, 10, -4 }, { 37244, 10, -4 }, { 54775, 10, -4 }, { 51519, 10, -4 }, { -16783, 10, -4 }, { -37222, 10, -4 }, { -5455, 10, -4 }, { -20639, 10, -4 }, { -43627, 10, -4 }, { -389, 10, -3 }, { 8521, 10, -4 }, { -53, 10, -2 }, { 1675, 10, -3 }, { 26792, 10, -4 }, { -16133, 10, -4 }, { -29646, 10, -4 }, { -28905, 10, -4 }, { -30987, 10, -4 }, { -8693, 10, -4 }, { -12762, 10, -4 }, { 14038, 10, -4 }, { -7031, 10, -4 }, { 2183, 10, -3 }, { 21767, 10, -4 }, { 34016, 10, -4 }, { -9823, 10, -4 }, { -719, 10, -4 }, { -633, 10, -4 }, { -51363, 10, -4 }, { -4489, 10, -3 }, { 41955, 10, -4 }, { 63103, 10, -4 } }, y { { -27755, 10, -4 }, { 10355, 10, -4 }, { -10881, 10, -4 }, { -39229, 10, -4 }, { -8251, 10, -4 }, { -1225, 10, -4 }, { 23106, 10, -4 }, { 5608, 10, -4 }, { 12828, 10, -4 }, { -7759, 10, -4 }, { 733, 10, -4 }, { 11521, 10, -4 }, { 30495, 10, -4 }, { 29401, 10, -4 }, { -25406, 10, -4 }, { -19543, 10, -4 }, { -17611, 10, -4 }, { -15258, 10, -4 }, { -4164, 10, -4 }, { 5126, 10, -4 }, { -9927, 10, -4 }, { 10216, 10, -4 }, { 23422, 10, -4 }, { 24197, 10, -4 }, { -24631, 10, -4 }, { -26584, 10, -4 }, { -24072, 10, -4 }, { -23936, 10, -4 }, { 4946, 10, -4 }, { -7296, 10, -4 }, { -42468, 10, -4 }, { -11428, 10, -4 }, { 30152, 10, -4 }, { 24146, 10, -4 }, { 39013, 10, -4 }, { 31696, 10, -4 }, { 10571, 10, -4 } }, z { { 16802, 10, -4 }, { 6857, 10, -4 }, { 722, 10, -3 }, { -5401, 10, -4 }, { -22551, 10, -4 }, { 6952, 10, -4 }, { 459, 10, -4 }, { -5003, 10, -4 }, { 20077, 10, -4 }, { 4669, 10, -4 }, { 7322, 10, -4 }, { -4817, 10, -4 }, { -7075, 10, -4 }, { -514, 10, -4 }, { -8249, 10, -4 }, { -14692, 10, -4 }, { 4887, 10, -4 }, { -2617, 10, -4 }, { -5166, 10, -4 }, { 188, 10, -4 }, { 8847, 10, -4 }, { 1919, 10, -4 }, { -1932, 10, -4 }, { -8182, 10, -4 }, { -14625, 10, -4 }, { -20999, 10, -4 }, { 1354, 10, -3 }, { 1783, 10, -4 }, { -8535, 10, -4 }, { -12765, 10, -4 }, { -881, 10, -4 }, { -29808, 10, -4 }, { -12336, 10, -4 }, { 3327, 10, -4 }, { -3379, 10, -4 }, { -23, 10, -4 }, { -6496, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04345CA700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 2053, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 91989, 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 { "10319926 262 18335132065102801954", "10670039 82 18261689163728575428", "10871710 139 17546733011661895540", "10906281 52 18335995203252739229", "11595378 159 18189881175698772442", "12403259 415 18272658939445729952", "12403814 3 18267865162679147411", "12422481 6 18054809517747642307", "12596602 18 17096084826686076792", "12633257 1 17899125027853196266", "12892183 10 18186800305415818722", "13083527 12 18047483502247926675", "13140716 1 18264493884135187035", "13965767 371 16809825604031132125", "14178342 30 18114476569423480619", "14251740 79 8862126959300106546", "14341114 328 17748827423507746368", "15099037 37 18334581282301041427", "17980427 23 17748836215015469485", "20642791 13 18409736145487677323", "20645477 56 18059293287985500730", "21033648 29 18272643554952445648", "21756936 100 18340476838406730692", "22182313 1 18269573709401946471", "23227448 37 18198057182812163044", "23557571 272 18264509337580375199", "23559900 14 18118980091462008382", "2748010 2 18267044802878127119", "3187 122 18187363293754660065", "3524813 1 18271523190926021184", "392239 28 17896324786190333906", "474 4 18127124173899079625", "7097593 13 17534326860977540962", "81228 2 18044968717465800683", "9862522 239 18340472439859195908", "9925002 15 17552640661662488463", "9981440 41 18409722929124585395" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4437, 10, -1 }, { 876, 10, -2 }, { 407, 10, -2 }, { 144, 10, -2 }, { 105, 10, -1 }, { 4, 10, -1 }, { 0, 10, 0 }, { 365, 10, -2 }, { 468, 10, -2 }, { -428, 10, -2 }, { -65, 10, -2 }, { 63, 10, -2 }, { -65, 10, -2 }, { 201, 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 { 915325, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 261, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 50, 59, 40, 5, 18, 33, 43, 6, 63, 31, 55, 61, 15, 54, 45, 27, 25, 51, 9, 62, 42, 36, 64, 30, 29, 11, 60, 41, 26, 35, 57, 2, 32, 58, 37, 44, 53, 46, 38, 49, 39, 48, 4, 24, 3, 16, 47, 28, 14, 20, 7, 22, 8, 19, 17, 12, 34, 10, 52, 56, 21, 13, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.03", "10 0.05", "11 -0.57", "12 -0.57", "13 -0.62", "14 -0.9", "15 0.28", "16 0.28", "17 0.54", "18 0.28", "19 0.28", "2 1.51", "20 0.11", "21 0.21", "22 0.23", "23 0.41", "24 0.47", "3 -0.56", "31 0.4", "32 0.4", "33 0.15", "34 0.4", "35 0.4", "36 0.5", "37 0.5", "4 -0.68", "5 -0.68", "6 -0.55", "7 -0.77", "8 -0.77", "9 -0.7" } }, { 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 { 5, 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 { "18", "1 1 hydrophobe", "1 14 cation", "1 14 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 10 11 21 cation", "3 10 12 20 cation", "3 12 13 24 cation", "4 2 7 8 9 anion", "5 10 11 20 21 22 rings", "5 3 15 16 17 18 rings", "6 12 13 20 22 23 24 rings" } } }, count { heavy-atom 24, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }