PC-Compounds ::= { { id { id cid 192601 }, 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 }, element { o, n, 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, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 13, 13, 13 }, aid2 { 8, 10, 7, 27, 28, 6, 8, 9, 5, 7, 14, 15, 9, 11, 10, 16, 17, 13, 18, 12, 19, 20, 21, 12, 22, 23, 24, 25, 26 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 4, bottom 13, below 18, parity any, 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 }, conformers { { x { { 32663, 10, -4 }, { -44876, 10, -4 }, { 14057, 10, -4 }, { -22097, 10, -4 }, { -7569, 10, -4 }, { 25031, 10, -4 }, { -31006, 10, -4 }, { 19187, 10, -4 }, { 664, 10, -4 }, { 35769, 10, -4 }, { -2297, 10, -4 }, { 11267, 10, -4 }, { -30794, 10, -4 }, { -23596, 10, -4 }, { -2538, 10, -3 }, { 27989, 10, -4 }, { 22727, 10, -4 }, { -27603, 10, -4 }, { -3247, 10, -4 }, { 45725, 10, -4 }, { 3605, 10, -3 }, { -8741, 10, -4 }, { 15378, 10, -4 }, { -37488, 10, -4 }, { -33931, 10, -4 }, { -20768, 10, -4 }, { -48461, 10, -4 }, { -50763, 10, -4 } }, y { { 5836, 10, -4 }, { 2877, 10, -4 }, { -6039, 10, -4 }, { 2729, 10, -4 }, { 3819, 10, -4 }, { -15911, 10, -4 }, { -1164, 10, -4 }, { 617, 10, -3 }, { -7409, 10, -4 }, { -8299, 10, -4 }, { 16162, 10, -4 }, { 17431, 10, -4 }, { -16201, 10, -4 }, { -4304, 10, -4 }, { 12449, 10, -4 }, { -17329, 10, -4 }, { -25553, 10, -4 }, { 4127, 10, -4 }, { -16946, 10, -4 }, { -9879, 10, -4 }, { -11503, 10, -4 }, { 24876, 10, -4 }, { 26947, 10, -4 }, { -18785, 10, -4 }, { -21958, 10, -4 }, { -19542, 10, -4 }, { -1991, 10, -4 }, { -14, 10, -4 } }, z { { -4005, 10, -4 }, { -1679, 10, -4 }, { 266, 10, -3 }, { 7866, 10, -4 }, { 4621, 10, -4 }, { 3583, 10, -4 }, { -4164, 10, -4 }, { -1459, 10, -4 }, { 5811, 10, -4 }, { -4206, 10, -4 }, { 464, 10, -4 }, { -2582, 10, -4 }, { -6911, 10, -4 }, { 16172, 10, -4 }, { 11824, 10, -4 }, { 14027, 10, -4 }, { -1016, 10, -4 }, { -13146, 10, -4 }, { 9201, 10, -4 }, { 69, 10, -4 }, { -14701, 10, -4 }, { -423, 10, -4 }, { -5758, 10, -4 }, { -15198, 10, -4 }, { 1869, 10, -4 }, { -9746, 10, -4 }, { 6531, 10, -4 }, { -9483, 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 "0002F05900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 275494, 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 { 25474, 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 { "11206711 2 18042130864499792652", "11401426 45 18408317796166149528", "11471102 20 18334012795802381469", "11769659 78 18201715158701894527", "11806522 49 18342173427186119184", "13571099 22 18410293609834145781", "13705890 14 18409727399858160979", "14128692 85 18343301491619335505", "14251717 144 18409448102640827006", "14576447 43 18269267022930278567", "14911166 2 18260275144045031982", "14993402 34 18342742913868840070", "15477762 27 18410572928679310111", "15757776 16 18407755932850120442", "16945 1 18188221965281080600", "18186145 218 17530678818771813507", "19422 9 18271246118485765999", "200 152 18412823560367301386", "20201158 50 18187368722466513930", "20645477 70 18411136926773784215", "21119208 17 18412544301846903655", "21501502 16 18118689816324063600", "21501925 9 18334849473228599338", "221490 88 18191593166526464915", "22485316 2 18343298171583202919", "23402539 116 18409442575387318686", "23402655 69 18335138670150488581", "25 1 17822005376944497067", "2748010 2 17829909972163418792", "581208 293 18410009966247233760", "63268167 104 18408608079946756577", "7364860 26 18129658750159602904", "93112 12 18409444817296716367" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25668, 10, -2 }, { 649, 10, -2 }, { 167, 10, -2 }, { 8, 10, -1 }, { 349, 10, -2 }, { 8, 10, -2 }, { -3, 10, -2 }, { -179, 10, -2 }, { 129, 10, -2 }, { -37, 10, -2 }, { 13, 10, -2 }, { 15, 10, -2 }, { -8, 10, -2 }, { -46, 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 { 541264, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1471, 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, 8, 3, 9, 11, 4, 2, 7, 10, 5, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.36", "10 0.28", "11 -0.15", "12 -0.15", "19 0.15", "2 -0.99", "22 0.15", "23 0.15", "27 0.36", "28 0.36", "3 -0.14", "4 0.14", "5 -0.14", "6 0.14", "7 0.27", "8 0.08", "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 { 26, 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 { "5", "1 1 acceptor", "1 2 cation", "1 2 donor", "5 1 3 6 8 10 rings", "6 3 5 8 9 11 12 rings" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }