PC-Compounds ::= { { id { id cid 69963924 }, 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, 38 }, element { o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 11, 13, 10, 30, 12, 31, 14, 33, 11, 15, 16, 16, 17, 15, 20, 18, 20, 19, 22, 35, 11, 12, 24, 25, 13, 26, 14, 27, 28, 29, 17, 32, 18, 19, 21, 34, 23, 36, 23, 37, 38 }, order { 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, single, double, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 2, top 12, bottom 11, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 5, bottom 10, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 10, bottom 13, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 14, below 27, 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, 38 }, conformers { { x { { 27725, 10, -4 }, { 23311, 10, -4 }, { 50465, 10, -4 }, { 37681, 10, -4 }, { 704, 10, -3 }, { -14093, 10, -4 }, { 3474, 10, -4 }, { -20292, 10, -4 }, { -4182, 10, -3 }, { 29202, 10, -4 }, { 22098, 10, -4 }, { 43105, 10, -4 }, { 40595, 10, -4 }, { 40153, 10, -4 }, { -667, 10, -4 }, { -1474, 10, -4 }, { -13734, 10, -4 }, { -23748, 10, -4 }, { -37596, 10, -4 }, { -7091, 10, -4 }, { -48751, 10, -4 }, { -55503, 10, -4 }, { -6008, 10, -3 }, { 28859, 10, -4 }, { 24328, 10, -4 }, { 48689, 10, -4 }, { 47922, 10, -4 }, { 49678, 10, -4 }, { 32082, 10, -4 }, { 28553, 10, -4 }, { 59197, 10, -4 }, { 2082, 10, -4 }, { 3748, 10, -3 }, { -4688, 10, -4 }, { -35886, 10, -4 }, { -48837, 10, -4 }, { -60744, 10, -4 }, { -70447, 10, -4 } }, y { { -1535, 10, -4 }, { 475, 10, -3 }, { 17798, 10, -4 }, { -27405, 10, -4 }, { 9983, 10, -4 }, { 17078, 10, -4 }, { -13671, 10, -4 }, { -18813, 10, -4 }, { 10559, 10, -4 }, { 12674, 10, -4 }, { 10489, 10, -4 }, { 7459, 10, -4 }, { -3936, 10, -4 }, { -17648, 10, -4 }, { -1059, 10, -4 }, { 20624, 10, -4 }, { 3552, 10, -4 }, { -5872, 10, -4 }, { -2326, 10, -4 }, { -21863, 10, -4 }, { -10176, 10, -4 }, { 11051, 10, -4 }, { -1713, 10, -4 }, { 23181, 10, -4 }, { 18603, 10, -4 }, { 4311, 10, -4 }, { -4004, 10, -4 }, { -19943, 10, -4 }, { -18343, 10, -4 }, { 608, 10, -3 }, { 14164, 10, -4 }, { 30662, 10, -4 }, { -36055, 10, -4 }, { -3231, 10, -3 }, { 1857, 10, -3 }, { -20837, 10, -4 }, { 20409, 10, -4 }, { -4599, 10, -4 } }, z { { -10242, 10, -4 }, { 18919, 10, -4 }, { -821, 10, -4 }, { -7586, 10, -4 }, { -3826, 10, -4 }, { -3949, 10, -4 }, { 392, 10, -4 }, { 249, 10, -3 }, { -1425, 10, -4 }, { 8672, 10, -4 }, { -4682, 10, -4 }, { 5673, 10, -4 }, { -4205, 10, -4 }, { 2388, 10, -4 }, { -1546, 10, -4 }, { -5201, 10, -4 }, { -1661, 10, -4 }, { 46, 10, -3 }, { 562, 10, -4 }, { 2332, 10, -4 }, { 2474, 10, -4 }, { -819, 10, -4 }, { 1601, 10, -4 }, { 1172, 10, -3 }, { -11726, 10, -4 }, { 14543, 10, -4 }, { -12357, 10, -4 }, { 7264, 10, -4 }, { 9738, 10, -4 }, { 27001, 10, -4 }, { -3081, 10, -4 }, { -708, 10, -3 }, { -3149, 10, -4 }, { 3991, 10, -4 }, { -3097, 10, -4 }, { 4302, 10, -4 }, { -2156, 10, -4 }, { 2621, 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 "042B909400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 487472, 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 { 81809, 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 { "10366900 7 17346607403896616208", "10906281 52 17969232303381546820", "11578080 2 17129569404662871723", "11646440 116 18272099327051507617", "12011746 2 18201166515838352996", "12107183 9 17696484987388062241", "12236239 1 17458340862090576440", "12403259 415 18261670381219385229", "12788726 201 17489317360256656872", "13140716 1 18118404183871783961", "13533116 47 18060138712941567914", "13544592 145 18342746208362054678", "13583140 156 17202197615508453699", "13675066 3 18336266829378699875", "13862211 1 18407755941703877119", "14022347 108 17894916217522129840", "14617045 38 18410581682329243598", "14790565 3 18336831896767205629", "15099037 51 18334295392229669733", "15196674 1 18409449176551462599", "15256400 18 18409730638659245029", "15536298 74 18412544292914356919", "15664445 248 17748834029320428652", "15848702 151 17845098376491710839", "1601671 61 18333448742417054389", "17349148 13 18342459253265368093", "17980427 23 17388814464791160276", "1813 80 17094962143145184797", "19141452 34 18342174505239046799", "19591789 44 18337108939179339799", "20510252 161 18412823555935833848", "20645477 70 18131356284844458318", "21033648 29 18130495410347981457", "21267235 1 18336273357344264191", "21279426 13 18265895761724176757", "21285901 2 18335708186998019270", "21421861 104 17968925428005009138", "21521239 73 18200861938565276135", "21682296 61 18268156370463557999", "22182313 1 18188479169239268517", "23402539 116 18342170098934702701", "23559900 14 18412266151290996204", "3004659 81 18259707774923801478", "335352 9 18408605833784498959", "34797466 226 16558475278910912941", "34934 24 18337952397894648662", "350125 39 18337110043128047862", "4072396 5 18188478117214834721", "465052 167 17603872221401139691", "495365 180 17417521510321227634", "5104073 3 18410296882905116315", "6138700 20 18263366893143464934", "7495541 125 15123219001217821183", "9709674 26 18409733988813110574", "9981440 41 17038384857205523961" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42495, 10, -2 }, { 1188, 10, -2 }, { 223, 10, -2 }, { 87, 10, -2 }, { 758, 10, -2 }, { 78, 10, -2 }, { 21, 10, -2 }, { -41, 10, -2 }, { 6, 10, -1 }, { -14, 10, -1 }, { -21, 10, -2 }, { -68, 10, -2 }, { -8, 10, -2 }, { 69, 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 { 942803, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2248, 10, -1 } } } } }, 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, 9, 16, 14, 13, 8, 7, 10, 5, 2, 15, 17, 6, 11, 3, 12, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.56", "10 0.28", "11 0.54", "12 0.28", "13 0.28", "14 0.28", "15 0.11", "16 0.04", "17 0.23", "18 0.36", "19 -0.2", "2 -0.68", "20 0.47", "21 -0.15", "22 -0.3", "23 -0.15", "3 -0.68", "30 0.4", "31 0.4", "32 0.15", "33 0.4", "34 0.15", "35 0.27", "36 0.15", "37 0.15", "38 0.15", "4 -0.68", "5 0.05", "6 -0.57", "7 -0.57", "8 -0.62", "9 0.03" } }, { 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 { 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 { "16", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 9 cation", "1 9 donor", "3 5 6 16 cation", "3 5 7 15 cation", "3 7 8 20 cation", "5 1 10 11 12 13 rings", "5 5 6 15 16 17 rings", "5 9 19 21 22 23 rings", "6 7 8 15 17 18 20 rings" } } }, count { heavy-atom 23, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }