PC-Compounds ::= { { id { id cid 2178 }, 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 }, element { 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, h, h, h, h }, charge { { aid 1, value 1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18 }, aid2 { 5, 7, 12, 9, 10, 9, 13, 10, 36, 37, 6, 19, 20, 10, 13, 14, 15, 9, 11, 21, 22, 18, 23, 24, 16, 25, 26, 17, 27, 28, 29, 30, 17, 31, 32, 33, 34, 35 }, order { single, single, double, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 36, 37 }, conformers { { x { { -20421, 10, -4 }, { 18974, 10, -4 }, { 25375, 10, -4 }, { -3847, 10, -4 }, { -11965, 10, -4 }, { 236, 10, -3 }, { -31998, 10, -4 }, { 42242, 10, -4 }, { 27943, 10, -4 }, { 6137, 10, -4 }, { 46427, 10, -4 }, { -1615, 10, -3 }, { 12343, 10, -4 }, { -40051, 10, -4 }, { -36166, 10, -4 }, { -23791, 10, -4 }, { -35862, 10, -4 }, { 38449, 10, -4 }, { -14617, 10, -4 }, { -13365, 10, -4 }, { 48614, 10, -4 }, { 44005, 10, -4 }, { 45197, 10, -4 }, { 57077, 10, -4 }, { -6981, 10, -4 }, { 10306, 10, -4 }, { -4947, 10, -3 }, { -29535, 10, -4 }, { -36494, 10, -4 }, { -46274, 10, -4 }, { -20479, 10, -4 }, { -42017, 10, -4 }, { 38769, 10, -4 }, { 27994, 10, -4 }, { 42669, 10, -4 }, { -514, 10, -4 }, { -11275, 10, -4 } }, y { { 3132, 10, -4 }, { 313, 10, -4 }, { 12926, 10, -4 }, { -1247, 10, -4 }, { 14984, 10, -4 }, { 1135, 10, -3 }, { 3971, 10, -4 }, { 1827, 10, -4 }, { 5242, 10, -4 }, { 3596, 10, -4 }, { -11165, 10, -4 }, { -8299, 10, -4 }, { 15822, 10, -4 }, { -7243, 10, -4 }, { 17001, 10, -4 }, { -19831, 10, -4 }, { -1925, 10, -3 }, { -23129, 10, -4 }, { 2312, 10, -3 }, { 18421, 10, -4 }, { 10024, 10, -4 }, { 965, 10, -4 }, { -10206, 10, -4 }, { -12921, 10, -4 }, { -8294, 10, -4 }, { 22023, 10, -4 }, { -6821, 10, -4 }, { 19895, 10, -4 }, { 24872, 10, -4 }, { 16354, 10, -4 }, { -29099, 10, -4 }, { -28147, 10, -4 }, { -23904, 10, -4 }, { -22668, 10, -4 }, { -32351, 10, -4 }, { -7303, 10, -4 }, { 5141, 10, -4 } }, z { { -4266, 10, -4 }, { 10284, 10, -4 }, { -9227, 10, -4 }, { 16544, 10, -4 }, { -5714, 10, -4 }, { -2911, 10, -4 }, { 243, 10, -3 }, { 4015, 10, -4 }, { 153, 10, -3 }, { 7736, 10, -4 }, { -3012, 10, -4 }, { -9804, 10, -4 }, { -11175, 10, -4 }, { 3829, 10, -4 }, { 8354, 10, -4 }, { -872, 10, -3 }, { -1821, 10, -4 }, { 1927, 10, -4 }, { 1034, 10, -4 }, { -16037, 10, -4 }, { 48, 10, -3 }, { 14808, 10, -4 }, { -13865, 10, -4 }, { -1101, 10, -4 }, { -15586, 10, -4 }, { -1984, 10, -3 }, { 9206, 10, -4 }, { 16562, 10, -4 }, { 753, 10, -4 }, { 12544, 10, -4 }, { -1328, 10, -3 }, { -874, 10, -4 }, { 12841, 10, -4 }, { -1264, 10, -4 }, { -2205, 10, -4 }, { 23961, 10, -4 }, { 19098, 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 "0000088200000015" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 620761, 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 { 30582, 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 { "10062212 137 18408882927752090523", "10465860 250 17346598577511917552", "10498660 4 8070034358533696798", "10616163 171 18341333391576031046", "11578080 2 18046035376578279333", "11769659 78 18341607131537576902", "12236239 1 18333734645810982849", "124424 183 16917062244182115241", "12553582 1 17895184489621582218", "12596599 1 17967528021228924347", "12633257 1 16414924187555516675", "12670546 177 17095251353875219798", "13167823 11 18413390947248870718", "13551218 46 18341898472202476639", "13583140 156 17489008436270492648", "13675066 3 17846495928779380272", "14251751 93 18115019706450055549", "14289901 80 18058160803371709976", "14350558 41 18343867731871211446", "14420673 8 18126294038684331558", "15209289 33 18040157309683692883", "15375358 24 15698002915983024128", "15653759 3 17274545433408254713", "15848702 151 18333733506964037438", "16752209 62 18267847524123811647", "17804303 29 18272933816825231157", "1813 80 17676211251560658340", "18186145 218 16950278546159843072", "19049666 15 16700922426206111317", "19141452 34 18411136892308199917", "19422 9 18335706082590715557", "20279233 1 16271932627068975853", "20281475 54 18410854373876092900", "20291156 8 18335415760055137238", "20645477 70 17968931027940606319", "22646028 28 18335136531087859502", "22854114 59 11815895652402411898", "23402539 116 17749100072458317792", "23503958 8 18342737455234640091", "235170 7 14346080767880145082", "23559900 14 18059851753993123560", "23598291 2 18260835916133815821", "4028521 119 8574716801347694175", "449060 23 18187358822767239724", "465052 167 18120665884076080075", "5104073 3 18342172259102702090", "58051976 100 18411984650032811364", "633830 44 17022906752325577196", "9981440 41 17254557617364533841" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35051, 10, -2 }, { 863, 10, -2 }, { 214, 10, -2 }, { 112, 10, -2 }, { 41, 10, -1 }, { 78, 10, -2 }, { -9, 10, -2 }, { 345, 10, -2 }, { -77, 10, -2 }, { -37, 10, -2 }, { 37, 10, -2 }, { -7, 10, -2 }, { -14, 10, -2 }, { -79, 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 { 741124, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1934, 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 { 21, 65, 55, 54, 28, 57, 13, 70, 77, 45, 52, 23, 35, 30, 39, 67, 48, 76, 72, 26, 32, 75, 73, 33, 27, 4, 24, 46, 60, 14, 22, 19, 66, 44, 69, 6, 29, 31, 51, 71, 38, 1, 15, 56, 9, 74, 40, 58, 25, 34, 37, 8, 62, 53, 36, 5, 47, 49, 10, 68, 50, 41, 3, 7, 61, 42, 59, 2, 18, 43, 17, 63, 11, 20, 16, 12, 64 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.21", "10 0.41", "12 0.21", "13 0.16", "14 -0.15", "15 0.14", "16 -0.15", "17 -0.15", "2 -0.62", "25 0.15", "26 0.15", "27 0.15", "3 -0.62", "31 0.15", "32 0.15", "36 0.4", "37 0.4", "4 -0.9", "5 0.63", "6 -0.14", "7 0.22", "8 0.14", "9 0.48" } }, { 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 { 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 { "6", "1 18 hydrophobe", "1 4 donor", "3 2 3 9 cation", "3 2 4 10 cation", "6 1 7 12 14 16 17 rings", "6 2 3 6 9 10 13 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 9 } } }