PC-Compounds ::= { { id { id cid 57098480 }, 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 }, element { cl, cl, f, f, f, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 15, 15, 16, 17, 18, 18, 19, 19, 19, 21, 21, 21, 21, 23, 24, 24, 24 }, aid2 { 13, 20, 16, 23, 23, 14, 23, 17, 22, 22, 10, 14, 19, 11, 12, 13, 15, 16, 14, 17, 25, 18, 20, 20, 26, 27, 28, 29, 22, 24, 30, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, double, double, single, single, single, single, single, single, single, 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, 32, 33, 34, 35 }, conformers { { x { { -12844, 10, -4 }, { 47001, 10, -4 }, { -124, 10, -3 }, { -54071, 10, -4 }, { -41621, 10, -4 }, { -43013, 10, -4 }, { 34046, 10, -4 }, { 33957, 10, -4 }, { -31397, 10, -4 }, { -19126, 10, -4 }, { -11456, 10, -4 }, { 2658, 10, -4 }, { -18772, 10, -4 }, { -31728, 10, -4 }, { 11706, 10, -4 }, { 7329, 10, -4 }, { 25424, 10, -4 }, { 21047, 10, -4 }, { -426, 10, -2 }, { 30095, 10, -4 }, { 47311, 10, -4 }, { 37793, 10, -4 }, { -42418, 10, -4 }, { 5192, 10, -3 }, { 8201, 10, -4 }, { 24526, 10, -4 }, { -41949, 10, -4 }, { -42003, 10, -4 }, { -5198, 10, -3 }, { 56004, 10, -4 }, { 42196, 10, -4 }, { -34242, 10, -4 }, { 57097, 10, -4 }, { 58795, 10, -4 }, { 43424, 10, -4 } }, y { { -15787, 10, -4 }, { 18668, 10, -4 }, { 31175, 10, -4 }, { -25647, 10, -4 }, { -24653, 10, -4 }, { -6279, 10, -4 }, { -4382, 10, -4 }, { -16465, 10, -4 }, { 12631, 10, -4 }, { 18073, 10, -4 }, { 8989, 10, -4 }, { 11297, 10, -4 }, { -2164, 10, -4 }, { 507, 10, -4 }, { 2336, 10, -4 }, { 22459, 10, -4 }, { 4539, 10, -4 }, { 2466, 10, -3 }, { 19757, 10, -4 }, { 15701, 10, -4 }, { -24124, 10, -4 }, { -14948, 10, -4 }, { -20657, 10, -4 }, { -35685, 10, -4 }, { -636, 10, -3 }, { 33405, 10, -4 }, { 18954, 10, -4 }, { 30222, 10, -4 }, { 15435, 10, -4 }, { -18264, 10, -4 }, { -28035, 10, -4 }, { -24856, 10, -4 }, { -32055, 10, -4 }, { -42134, 10, -4 }, { -41762, 10, -4 } }, z { { -10813, 10, -4 }, { -3672, 10, -4 }, { -11947, 10, -4 }, { 4028, 10, -4 }, { -13775, 10, -4 }, { -483, 10, -4 }, { 10621, 10, -4 }, { -9398, 10, -4 }, { 7269, 10, -4 }, { 7914, 10, -4 }, { 1826, 10, -4 }, { 518, 10, -4 }, { -2673, 10, -4 }, { 1026, 10, -4 }, { 6211, 10, -4 }, { -6423, 10, -4 }, { 4968, 10, -4 }, { -7669, 10, -4 }, { 12959, 10, -4 }, { -1974, 10, -4 }, { 9456, 10, -4 }, { 2121, 10, -4 }, { -845, 10, -4 }, { 756, 10, -4 }, { 11734, 10, -4 }, { -13108, 10, -4 }, { 23837, 10, -4 }, { 9854, 10, -4 }, { 9407, 10, -4 }, { 12617, 10, -4 }, { 18311, 10, -4 }, { 5104, 10, -4 }, { -8185, 10, -4 }, { 6313, 10, -4 }, { -2532, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036740F000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 508746, 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 { 30447, 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 { "10042902 136 18339084787724234318", "10616163 171 18198346349584924502", "10622 236 18269817835580882871", "11578080 2 18196060405109186625", "12107183 9 18196379108750818113", "12236239 1 18337957916711800853", "12633257 1 18198910210308490338", "12892183 10 18131342042400666768", "13009979 54 18343589512073633584", "13140716 1 18341613668208828088", "13533116 47 18339078297828079603", "14420673 8 17983863280921043950", "14576447 43 18337110197588965796", "15196674 1 18411700980280281090", "15342816 4 18410864265365104492", "15420108 30 17621316836981334857", "17492 89 18410294748201413635", "17818456 19 18200041629307026129", "1813 80 17822013069310208044", "19141452 34 18197215849736368361", "19422 9 18410857672237013393", "200 152 18191866936690425625", "20281475 54 18411135822956626528", "20645477 70 18041273382620939952", "21033648 29 14836130926941515577", "21065198 48 18413673521436691417", "21267235 1 18267314307327153661", "21307412 95 18051969212840748230", "22950370 63 18336552603834153010", "23559900 14 18342165648742299424", "23598291 2 18408044008959573513", "312423 11 18408609179458364667", "4409770 3 17684080288603405420", "46194498 28 17096360816477718143", "5104073 3 18201721738617984731", "56633871 153 18124317107881499123", "6823239 73 17702685262949681862", "7970288 3 18189892016154802362", "9709674 26 18261679263021673819" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44826, 10, -2 }, { 1123, 10, -2 }, { 388, 10, -2 }, { 106, 10, -2 }, { 99, 10, -2 }, { 136, 10, -2 }, { -4, 10, -2 }, { 902, 10, -2 }, { 163, 10, -2 }, { -188, 10, -2 }, { -64, 10, -2 }, { 24, 10, -2 }, { -4, 10, -2 }, { -194, 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 { 940088, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2566, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 62, 39, 60, 53, 10, 24, 58, 30, 54, 36, 48, 45, 6, 34, 49, 7, 32, 55, 40, 33, 50, 16, 19, 37, 28, 59, 44, 21, 1, 41, 38, 22, 20, 9, 12, 29, 61, 31, 17, 35, 47, 51, 11, 27, 18, 52, 57, 8, 26, 43, 46, 56, 42, 23, 4, 15, 5, 14, 3, 13, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.12", "10 -0.71", "11 0.23", "12 0.05", "13 0.12", "14 -0.09", "15 -0.15", "16 0.19", "17 0.08", "18 -0.15", "19 0.26", "2 -0.18", "20 0.18", "21 0.06", "22 0.66", "23 0.96", "25 0.15", "26 0.15", "3 -0.19", "4 -0.34", "5 -0.34", "6 -0.34", "7 -0.23", "8 -0.57", "9 0.31" } }, { 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 { 6, 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 { "6", "1 10 acceptor", "1 24 hydrophobe", "1 6 acceptor", "1 8 acceptor", "5 9 10 11 13 14 rings", "6 12 15 16 17 18 20 rings" } } }, count { heavy-atom 24, 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 } } }