PC-Compounds ::= { { id { id cid 5896 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 18 }, aid2 { 3, 31, 17, 11, 17, 5, 7, 19, 20, 6, 9, 8, 10, 8, 12, 13, 11, 21, 14, 22, 14, 15, 23, 16, 24, 25, 16, 26, 27, 18, 28, 29, 30 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { 40566, 10, -4 }, { 35107, 10, -4 }, { 32506, 10, -4 }, { -12964, 10, -4 }, { -2717, 10, -4 }, { -9105, 10, -4 }, { -25956, 10, -4 }, { -23415, 10, -4 }, { 11068, 10, -4 }, { -1653, 10, -4 }, { 18576, 10, -4 }, { -38854, 10, -4 }, { -33878, 10, -4 }, { 12279, 10, -4 }, { -49399, 10, -4 }, { -46936, 10, -4 }, { 39872, 10, -4 }, { 54903, 10, -4 }, { -12416, 10, -4 }, { -11747, 10, -4 }, { 15373, 10, -4 }, { -6371, 10, -4 }, { -4077, 10, -3 }, { -32135, 10, -4 }, { 18174, 10, -4 }, { -59643, 10, -4 }, { -55313, 10, -4 }, { 5864, 10, -3 }, { 57604, 10, -4 }, { 59606, 10, -4 }, { 39879, 10, -4 } }, y { { 14825, 10, -4 }, { -17771, 10, -4 }, { 4048, 10, -4 }, { -17042, 10, -4 }, { -5983, 10, -4 }, { 6416, 10, -4 }, { -9455, 10, -4 }, { 4278, 10, -4 }, { -6996, 10, -4 }, { 17979, 10, -4 }, { 4662, 10, -4 }, { -14456, 10, -4 }, { 13164, 10, -4 }, { 17025, 10, -4 }, { -5496, 10, -4 }, { 8175, 10, -4 }, { -7252, 10, -4 }, { -6119, 10, -4 }, { -21577, 10, -4 }, { -24494, 10, -4 }, { -16658, 10, -4 }, { 27589, 10, -4 }, { -25, 10, -1 }, { 23742, 10, -4 }, { 26076, 10, -4 }, { -9118, 10, -4 }, { 14956, 10, -4 }, { 2076, 10, -4 }, { -4453, 10, -4 }, { -15411, 10, -4 }, { 13458, 10, -4 } }, z { { 6095, 10, -4 }, { -6601, 10, -4 }, { 1496, 10, -4 }, { 3208, 10, -4 }, { 1785, 10, -4 }, { -477, 10, -4 }, { 1482, 10, -4 }, { -665, 10, -4 }, { 2471, 10, -4 }, { -208, 10, -3 }, { 856, 10, -4 }, { 1822, 10, -4 }, { -25, 10, -2 }, { -1394, 10, -4 }, { -3, 10, -3 }, { -217, 10, -3 }, { -2335, 10, -4 }, { -963, 10, -4 }, { 13147, 10, -4 }, { -4707, 10, -4 }, { 4795, 10, -4 }, { -3835, 10, -4 }, { 3474, 10, -4 }, { -416, 10, -3 }, { -269, 10, -3 }, { 182, 10, -4 }, { -3585, 10, -4 }, { -7162, 10, -4 }, { 9501, 10, -4 }, { -4317, 10, -4 }, { 15701, 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 "0000170800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 711812, 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 { 20462, 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 { "10968037 39 18408609167048099710", "11132069 177 18335135406006933425", "11401426 45 18410290306867073643", "12032990 46 18410014342428381785", "12403259 226 18339356491739997657", "12403259 415 18335695040451733389", "12715332 25 18131070476288145167", "13288520 33 18410858750073175622", "13675066 3 18410855507573320761", "13690532 89 18409730664175678777", "13862211 1 18408316679237574555", "14115302 16 17894641378101119022", "14866123 147 17407409035407892106", "14911166 2 18334857203689670957", "15042514 8 18191310584150097787", "15099037 51 18408604755831960439", "15196674 1 18410011060967840105", "15375358 24 18412544327416422634", "15536298 74 18412824706991765624", "15848702 151 17988087685929702263", "16945 1 18120096332372159809", "17804303 29 18408888455680897085", "17834072 8 18335416851103353237", "1813 80 17312821584738840932", "18186145 218 17748819743678628109", "19141452 34 18272651276944934391", "200 152 17775282750844344363", "20374829 77 18408602535465776050", "20645477 70 18131072615165885070", "21029758 11 18341892995770774345", "21267235 1 18409175415051393331", "21279426 13 18193556658043708303", "221490 88 18190749819680278723", "2215653 11 18343300327588279167", "23175994 123 17704076196112980097", "23402539 116 18342170059857958343", "23559900 14 18341609347888830072", "3004659 81 18114748136433203670", "335352 9 18408885127482137221", "34934 24 18339073886949199498", "3545911 37 18411139138438926075", "4214541 1 18410856542665895569", "4990 188 18411421678741800942", "5104073 3 18410856576835561937", "59755656 215 18261107431872391295", "633830 44 17676205809626116567", "69090 78 18343579668224933551", "7364860 26 18194966464000641628", "77779 3 18411419522620550585", "8809292 202 18187650253705223371", "9709674 26 18263928919805109035", "9981440 41 17181937082110760281" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35371, 10, -2 }, { 1038, 10, -2 }, { 184, 10, -2 }, { 66, 10, -2 }, { 42, 10, -1 }, { 14, 10, -2 }, { 0, 10, 0 }, { -173, 10, -2 }, { -48, 10, -2 }, { -5, 10, -2 }, { -3, 10, -2 }, { 1, 10, -1 }, { -2, 10, -2 }, { 6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 78329, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1915, 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 "2010.05.05" }, value ivec { 1, 4, 6, 8, 5, 3, 2, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.44", "10 -0.15", "11 0.12", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.57", "18 0.06", "2 -0.57", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.14", "31 0.4", "4 0.29", "5 -0.14", "7 -0.14", "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 { 22, 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 { "4", "1 2 acceptor", "5 4 5 6 7 8 rings", "6 5 6 9 10 11 14 rings", "6 7 8 12 13 15 16 rings" } } }, count { heavy-atom 18, 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 1 } } }