PC-Compounds ::= { { id { id cid 631477 }, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, element { o, o, n, n, n, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 13, 17, 6, 7, 10, 8, 9, 11, 12, 40, 41, 8, 27, 28, 9, 29, 30, 31, 32, 33, 34, 14, 35, 36, 12, 13, 17, 15, 18, 19, 16, 20, 17, 21, 23, 37, 24, 38, 22, 39, 25, 42, 25, 43, 26, 44, 26, 45, 46, 47 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, double, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 15164, 10, -4 }, { 42215, 10, -4 }, { -25823, 10, -4 }, { 1332, 10, -4 }, { 15967, 10, -4 }, { -20694, 10, -4 }, { -15171, 10, -4 }, { -9022, 10, -4 }, { -3378, 10, -4 }, { -37208, 10, -4 }, { 14597, 10, -4 }, { 21421, 10, -4 }, { 21347, 10, -4 }, { -48422, 10, -4 }, { 35682, 10, -4 }, { 42735, 10, -4 }, { 3596, 10, -3 }, { -48927, 10, -4 }, { -58128, 10, -4 }, { 42242, 10, -4 }, { 56376, 10, -4 }, { 55828, 10, -4 }, { -59325, 10, -4 }, { -68528, 10, -4 }, { 62887, 10, -4 }, { -69127, 10, -4 }, { -28114, 10, -4 }, { -17479, 10, -4 }, { -19, 10, -1 }, { -11713, 10, -4 }, { -12596, 10, -4 }, { -5066, 10, -4 }, { 4588, 10, -4 }, { -6426, 10, -4 }, { -34318, 10, -4 }, { -40929, 10, -4 }, { -41472, 10, -4 }, { -57751, 10, -4 }, { 36957, 10, -4 }, { 6325, 10, -4 }, { 21801, 10, -4 }, { 62106, 10, -4 }, { 60899, 10, -4 }, { -59813, 10, -4 }, { -76158, 10, -4 }, { 73464, 10, -4 }, { -77228, 10, -4 } }, y { { 1881, 10, -3 }, { -26952, 10, -4 }, { 4113, 10, -4 }, { -4048, 10, -4 }, { -28887, 10, -4 }, { -354, 10, -4 }, { 10701, 10, -4 }, { -10084, 10, -4 }, { 1212, 10, -4 }, { 13117, 10, -4 }, { -4899, 10, -4 }, { -16443, 10, -4 }, { 8265, 10, -4 }, { 6285, 10, -4 }, { 8387, 10, -4 }, { -3543, 10, -4 }, { -16456, 10, -4 }, { 6927, 10, -4 }, { -572, 10, -4 }, { 20615, 10, -4 }, { -3293, 10, -4 }, { 20835, 10, -4 }, { 594, 10, -4 }, { -6905, 10, -4 }, { 8896, 10, -4 }, { -6323, 10, -4 }, { -6058, 10, -4 }, { 8184, 10, -4 }, { 13776, 10, -4 }, { 19756, 10, -4 }, { -19348, 10, -4 }, { -12701, 10, -4 }, { 6532, 10, -4 }, { -7166, 10, -4 }, { 22276, 10, -4 }, { 16429, 10, -4 }, { 12418, 10, -4 }, { -1108, 10, -4 }, { 30067, 10, -4 }, { -29894, 10, -4 }, { -37104, 10, -4 }, { -1247, 10, -3 }, { 30323, 10, -4 }, { 108, 10, -3 }, { -12293, 10, -4 }, { 9072, 10, -4 }, { -11247, 10, -4 } }, z { { 2666, 10, -4 }, { -2122, 10, -4 }, { 9586, 10, -4 }, { 6703, 10, -4 }, { 4103, 10, -4 }, { -3447, 10, -4 }, { 1728, 10, -3 }, { -1678, 10, -4 }, { 19508, 10, -4 }, { 7815, 10, -4 }, { 3622, 10, -4 }, { 2414, 10, -4 }, { 1597, 10, -4 }, { 477, 10, -4 }, { -1733, 10, -4 }, { -2977, 10, -4 }, { -985, 10, -4 }, { -13384, 10, -4 }, { 7657, 10, -4 }, { -3659, 10, -4 }, { -6151, 10, -4 }, { -6819, 10, -4 }, { -20189, 10, -4 }, { 852, 10, -4 }, { -8063, 10, -4 }, { -13072, 10, -4 }, { -9085, 10, -4 }, { -956, 10, -3 }, { 27086, 10, -4 }, { 12122, 10, -4 }, { 2989, 10, -4 }, { -11573, 10, -4 }, { 24851, 10, -4 }, { 25909, 10, -4 }, { 2469, 10, -4 }, { 17602, 10, -4 }, { -19069, 10, -4 }, { 18502, 10, -4 }, { -2743, 10, -4 }, { 6973, 10, -4 }, { 3115, 10, -4 }, { -7179, 10, -4 }, { -8309, 10, -4 }, { -31027, 10, -4 }, { 6394, 10, -4 }, { -10524, 10, -4 }, { -1837, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0009A2B500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 859771, 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 { 50772, 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 { "10299344 5 17989209257427206631", "10411042 1 17975978662375926034", "10595046 47 18341333306098275489", "10693767 8 17986403196437723142", "11089746 13 14201402707228350559", "11408170 132 18201142275602856829", "11524674 6 12607403304557545821", "12166972 35 17989489640538635201", "12236239 1 17917435293627227824", "12730499 353 18259705601222099658", "12788726 201 17418103066051798713", "12838862 33 18337103562898669700", "13402501 40 17313100873461595229", "13533116 47 18272933795587966426", "13673619 4 12535356692291388312", "13690498 29 17703783726943475581", "13782708 43 17459753622678964226", "14294032 229 16557370149798412937", "14528608 73 18411702075544518212", "14681490 219 18409729538958408245", "14767858 380 18201720669334702921", "14856354 85 16988565736822151589", "15003188 100 18187366575099378316", "15131766 46 16518518039211544404", "15142383 8 10231765465479654883", "15183329 4 18341891900696207463", "15348495 7 11311762999899061149", "15461852 350 15575003905133339427", "15475509 35 14332853622097748262", "15475509 84 11170181064939103966", "15537594 2 17060335211194662551", "1577012 14 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226 18040152925244737325", "351380 3 17346595279641652741", "3545911 37 18335706065426514721", "4073 2 18041005084825998611", "4098825 35 18336264532125604153", "4325135 7 18343866623991123805", "59682541 52 18408879612026548399", "6669772 16 17843106258753702640" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50839, 10, -2 }, { 1798, 10, -2 }, { 208, 10, -2 }, { 137, 10, -2 }, { 1468, 10, -2 }, { 82, 10, -2 }, { 5, 10, -2 }, { -196, 10, -2 }, { -787, 10, -2 }, { -343, 10, -2 }, { 2, 10, -2 }, { 188, 10, -2 }, { -25, 10, -2 }, { -79, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1117182, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2724, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 7, 10, 3, 15, 13, 11, 6, 12, 16, 8, 4, 14, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.57", "10 0.41", "11 0.11", "12 0.11", "13 0.47", "14 -0.14", "15 0.09", "16 0.09", "17 0.47", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.81", "37 0.15", "38 0.15", "39 0.15", "4 -0.84", "40 0.4", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.9", "6 0.27", "7 0.27", "8 0.37", "9 0.37" } }, { 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 { 42, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 cation", "1 5 donor", "6 11 12 13 15 16 17 rings", "6 14 18 19 23 24 26 rings", "6 15 16 20 21 22 25 rings", "6 3 4 6 7 8 9 rings" } } }, count { heavy-atom 26, 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 3 } } }