PC-Compounds ::= { { id { id cid 6934070 }, 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 }, element { cl, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 15, 16 }, aid2 { 15, 6, 15, 14, 5, 6, 14, 17, 7, 8, 9, 10, 18, 11, 19, 13, 20, 12, 21, 12, 22, 23, 16, 24, 16, 25 }, order { single, double, single, triple, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 4, above 5, top 14, bottom 6, below 17, parity counterclockwise, 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 }, conformers { { x { { -28626, 10, -4 }, { -13311, 10, -4 }, { 226, 10, -3 }, { 2776, 10, -4 }, { 14481, 10, -4 }, { -10581, 10, -4 }, { 19584, 10, -4 }, { 20325, 10, -4 }, { -18323, 10, -4 }, { 30532, 10, -4 }, { 31272, 10, -4 }, { 36376, 10, -4 }, { -3037, 10, -3 }, { 2597, 10, -4 }, { -25097, 10, -4 }, { -33895, 10, -4 }, { 3989, 10, -4 }, { 15127, 10, -4 }, { 16506, 10, -4 }, { -15479, 10, -4 }, { 34501, 10, -4 }, { 35796, 10, -4 }, { 44891, 10, -4 }, { -36997, 10, -4 }, { -43274, 10, -4 } }, y { { -14963, 10, -4 }, { -1682, 10, -4 }, { 33421, 10, -4 }, { 11027, 10, -4 }, { 2221, 10, -4 }, { 3548, 10, -4 }, { -6027, 10, -4 }, { 2239, 10, -4 }, { 2918, 10, -4 }, { -14258, 10, -4 }, { -5993, 10, -4 }, { -1424, 10, -3 }, { -3929, 10, -4 }, { 23631, 10, -4 }, { -826, 10, -3 }, { -9654, 10, -4 }, { 14485, 10, -4 }, { -6153, 10, -4 }, { 837, 10, -3 }, { 7416, 10, -4 }, { -20685, 10, -4 }, { -6018, 10, -4 }, { -20658, 10, -4 }, { -48, 10, -2 }, { -15011, 10, -4 } }, z { { -23092, 10, -4 }, { -6945, 10, -4 }, { -8271, 10, -4 }, { 5938, 10, -4 }, { 3113, 10, -4 }, { 502, 10, -3 }, { 13138, 10, -4 }, { -9551, 10, -4 }, { 16254, 10, -4 }, { 10498, 10, -4 }, { -12193, 10, -4 }, { -2167, 10, -4 }, { 15085, 10, -4 }, { -2044, 10, -4 }, { -7699, 10, -4 }, { 2914, 10, -4 }, { 16324, 10, -4 }, { 23049, 10, -4 }, { -17662, 10, -4 }, { 2569, 10, -3 }, { 18301, 10, -4 }, { -22066, 10, -4 }, { -4227, 10, -4 }, { 23642, 10, -4 }, { 1901, 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 "0069CE3600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 399829, 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 { 20297, 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 18058427898661374505", "11715629 250 14201110219581290903", "12202030 40 17487898904679070262", "12251169 10 16487255460798084506", "12346177 29 17489862714066403039", "12403259 327 15697726912868722483", "12500047 106 16916514627224913563", "12553582 1 18409170999920088554", "12633257 1 15626231199263759571", "12707595 3 18260265282515400739", "12841375 7 17988639713949848236", "13299463 15 16515696528205414210", "14181834 199 17984118625026036277", "15534591 1 12396575183555866103", "15906896 17 17756706338690047529", "16945 1 18116436027587073097", "17804303 29 16558206928889957342", "1813 80 18341907280778889686", "18186145 218 16226046665251669490", "200 152 17749399135194321426", "20361792 2 18410292514469707783", "20671657 53 18266716117483573527", "20711985 344 18191576450344898336", "21713013 43 17095532806876336707", "21731516 1 18411136926657453634", "22112679 90 18269574787459830064", "22169311 14 15625948603363582834", "22802520 49 16443340966410909303", "232386 152 17131839819144132117", "23402539 116 18261962856145235302", "23419403 2 16552216837044956449", "23598291 2 18270136706932135385", "449060 23 18131628984876065086", "465052 167 18267606739572883099", "6049 1 17386282224829042485", "6992083 37 17988371403174512889", "74978 22 18336830913256436347", "81228 2 18118674427177076600" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32118, 10, -2 }, { 601, 10, -2 }, { 219, 10, -2 }, { 177, 10, -2 }, { 5, 10, -1 }, { 18, 10, -1 }, { -15, 10, -2 }, { -427, 10, -2 }, { 15, 10, -2 }, { 15, 10, -2 }, { -118, 10, -2 }, { -8, 10, -1 }, { -36, 10, -2 }, { -108, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 682111, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1777, 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, 10, 5, 4, 12, 6, 9, 11, 3, 8, 7, 2 } } } } }, 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 -0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.36", "15 0.49", "16 -0.15", "18 0.15", "19 0.15", "2 -0.62", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 -0.56", "4 0.49", "5 -0.14", "6 0.17", "7 -0.15", "8 -0.15", "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 { 2, 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 { "4", "1 2 acceptor", "1 3 acceptor", "6 2 6 9 13 15 16 rings", "6 5 7 8 10 11 12 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }