PC-Compounds ::= { { id { id cid 6433090 }, 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 }, element { o, n, n, n, 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, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 24 }, aid2 { 10, 7, 15, 16, 10, 34, 35, 15, 23, 6, 8, 9, 10, 7, 25, 26, 27, 28, 11, 13, 12, 14, 17, 29, 18, 30, 19, 31, 20, 32, 24, 23, 33, 21, 36, 22, 37, 21, 38, 22, 39, 40, 41, 42, 43, 44, 45 }, order { double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, single, double, single, double, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 2032, 10, -4 }, { -31749, 10, -4 }, { 7163, 10, -4 }, { -51681, 10, -4 }, { 6796, 10, -4 }, { -7737, 10, -4 }, { -18612, 10, -4 }, { 12003, 10, -4 }, { 17023, 10, -4 }, { 5312, 10, -4 }, { 2038, 10, -3 }, { 29897, 10, -4 }, { 787, 10, -3 }, { 12443, 10, -4 }, { -40883, 10, -4 }, { -3678, 10, -3 }, { 25049, 10, -4 }, { 39058, 10, -4 }, { 1254, 10, -3 }, { 21605, 10, -4 }, { 21129, 10, -4 }, { 34913, 10, -4 }, { -4919, 10, -3 }, { -38583, 10, -4 }, { -10853, 10, -4 }, { -8077, 10, -4 }, { -16576, 10, -4 }, { -1959, 10, -3 }, { 23776, 10, -4 }, { 33397, 10, -4 }, { 1459, 10, -4 }, { 2322, 10, -4 }, { -31421, 10, -4 }, { 6242, 10, -4 }, { 9045, 10, -4 }, { 31767, 10, -4 }, { 49402, 10, -4 }, { 9546, 10, -4 }, { 18385, 10, -4 }, { 24784, 10, -4 }, { 4204, 10, -3 }, { -56452, 10, -4 }, { -37807, 10, -4 }, { -2948, 10, -3 }, { -46935, 10, -4 } }, y { { 6059, 10, -4 }, { 2159, 10, -4 }, { -15958, 10, -4 }, { -7064, 10, -4 }, { -1322, 10, -4 }, { -4206, 10, -4 }, { 5579, 10, -4 }, { 12869, 10, -4 }, { -11515, 10, -4 }, { -3058, 10, -4 }, { 19012, 10, -4 }, { -10774, 10, -4 }, { 18303, 10, -4 }, { -20517, 10, -4 }, { -6102, 10, -4 }, { 6834, 10, -4 }, { 31744, 10, -4 }, { -199, 10, -2 }, { 31036, 10, -4 }, { -29642, 10, -4 }, { 37756, 10, -4 }, { -29334, 10, -4 }, { 981, 10, -4 }, { -1294, 10, -3 }, { -14291, 10, -4 }, { -4149, 10, -4 }, { 15873, 10, -4 }, { 5668, 10, -4 }, { 14646, 10, -4 }, { -3846, 10, -4 }, { 133, 10, -2 }, { -21437, 10, -4 }, { 13624, 10, -4 }, { -18046, 10, -4 }, { -23879, 10, -4 }, { 36966, 10, -4 }, { -19719, 10, -4 }, { 35694, 10, -4 }, { -3701, 10, -3 }, { 47659, 10, -4 }, { -36455, 10, -4 }, { 2142, 10, -4 }, { -5714, 10, -4 }, { -18998, 10, -4 }, { -1964, 10, -3 } }, z { { -26901, 10, -4 }, { 2289, 10, -4 }, { -23904, 10, -4 }, { 4049, 10, -4 }, { -3831, 10, -4 }, { 1656, 10, -4 }, { -3154, 10, -4 }, { -19, 10, -3 }, { 2008, 10, -4 }, { -19306, 10, -4 }, { -9035, 10, -4 }, { -2407, 10, -4 }, { 11623, 10, -4 }, { 11162, 10, -4 }, { -3387, 10, -4 }, { 13977, 10, -4 }, { -577, 10, -3 }, { 2822, 10, -4 }, { 14886, 10, -4 }, { 16393, 10, -4 }, { 6189, 10, -4 }, { 12223, 10, -4 }, { 14886, 10, -4 }, { -16279, 10, -4 }, { -1427, 10, -4 }, { 12619, 10, -4 }, { -46, 10, -4 }, { -14038, 10, -4 }, { -1835, 10, -3 }, { -9938, 10, -4 }, { 1876, 10, -3 }, { 14818, 10, -4 }, { 20463, 10, -4 }, { -33792, 10, -4 }, { -17861, 10, -4 }, { -12521, 10, -4 }, { -485, 10, -4 }, { 2423, 10, -3 }, { 23697, 10, -4 }, { 8741, 10, -4 }, { 16278, 10, -4 }, { 22798, 10, -4 }, { -24461, 10, -4 }, { -16032, 10, -4 }, { -18569, 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 "0062294200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 812921, 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 { 30446, 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 { "10165383 225 17970359319811237716", "10382601 240 18270131226359096209", "107951 10 17833566956644023812", "1100329 8 18337674221758952090", "11135609 12 16951706876748321995", "11578080 2 17968366858428035197", "12549972 3 17822285744136546321", "12553582 1 18338511915863732627", "12633257 1 18131073706292948967", "13004483 165 17687455776388953931", "13134695 92 18336255752288850045", "133893 2 17978750740908697612", "13533116 47 18335986454494223435", "13544653 18 17969503693184300290", "13583140 156 18408600396830395823", "14251757 17 15213884609078518042", "14787075 74 18335424560828280974", "14955137 171 18060143137253482150", "16945 1 18187364320409833046", "17349148 13 17489006194729788495", "17868525 174 18263923237943555089", "17980427 23 17560784520945383081", "17980427 26 18268420425026185484", "1813 80 18270124487449601878", "18681886 176 17274830206698543012", "18785283 64 18115023134166656872", "19078846 21 18269006280082303217", "20600515 1 17839746958709798809", "20739085 24 18201996599772437098", "21421861 104 18197801945611608401", "21524375 3 17983858062224276628", "2255824 54 18410576209971092219", "229495 10 18115013139782631750", "23419403 2 17969478464751807404", "23558518 356 17477763945522522836", "23559900 14 17385446523146332739", "25222932 49 17408510102373973583", "298252 57 17201371912319874124", "312423 11 18201998880664055727", "345986 75 17899687964800883994", "3759504 43 17688032328952850068", "394222 165 18057607761823405648", "458136 41 18189620620980336581", "474 4 18122349248872749413", "5104073 3 18342190985856419043", "5895379 119 17201665275834547929", "633830 44 18126574658814610429", "6442390 28 17758967299679174176", "6786 2 17829902279977244268", "7097593 13 18341324514073581411", "7471813 234 18342170029724693489", "81228 2 17335064455750135728", "9841814 1 18340499875909732027", "9999458 23 18263931101775252028" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4731, 10, -1 }, { 784, 10, -2 }, { 392, 10, -2 }, { 196, 10, -2 }, { 122, 10, -1 }, { 232, 10, -2 }, { 95, 10, -2 }, { -346, 10, -2 }, { -223, 10, -2 }, { -601, 10, -2 }, { -159, 10, -2 }, { 29, 10, -2 }, { -33, 10, -2 }, { -135, 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 { 1029781, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2569, 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, 24, 20, 19, 22, 17, 21, 18, 23, 4, 10, 16, 12, 11, 5, 6, 9, 15, 13, 14, 7, 8, 2, 3 } } } } }, 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 0.57", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.01", "16 -0.3", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.05", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 0.18", "29 0.15", "3 -0.8", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 0.35", "7 0.26", "8 -0.14", "9 -0.14" } }, { 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 { 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 1 acceptor", "1 3 donor", "3 2 4 15 cation", "5 2 4 15 16 23 rings", "6 8 11 13 17 19 21 rings", "6 9 12 14 18 20 22 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 2 } } }