PC-Compounds ::= { { id { id cid 68026282 }, 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 }, element { i, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21 }, aid2 { 19, 8, 10, 6, 7, 9, 9, 20, 13, 20, 8, 22, 23, 10, 12, 24, 25, 11, 14, 13, 15, 16, 26, 18, 17, 27, 19, 28, 17, 29, 30, 21, 31, 21, 32, 33 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 32528, 10, -4 }, { -30912, 10, -4 }, { -7064, 10, -4 }, { 2885, 10, -4 }, { 26323, 10, -4 }, { -7943, 10, -4 }, { -19267, 10, -4 }, { -17888, 10, -4 }, { 4461, 10, -4 }, { -30844, 10, -4 }, { 16565, 10, -4 }, { -2034, 10, -3 }, { 27545, 10, -4 }, { -43098, 10, -4 }, { 17961, 10, -4 }, { -32531, 10, -4 }, { -43927, 10, -4 }, { 3983, 10, -3 }, { 30355, 10, -4 }, { 14061, 10, -4 }, { 413, 10, -2 }, { 1764, 10, -4 }, { -11272, 10, -4 }, { -14909, 10, -4 }, { -18547, 10, -4 }, { -11663, 10, -4 }, { -51965, 10, -4 }, { 9442, 10, -4 }, { -33098, 10, -4 }, { -53397, 10, -4 }, { 48552, 10, -4 }, { 13143, 10, -4 }, { 51108, 10, -4 } }, y { { -36476, 10, -4 }, { -14206, 10, -4 }, { -276, 10, -4 }, { 20912, 10, -4 }, { 2404, 10, -3 }, { -7989, 10, -4 }, { 1024, 10, -4 }, { -19346, 10, -4 }, { 7904, 10, -4 }, { -5774, 10, -4 }, { 2263, 10, -4 }, { 8757, 10, -4 }, { 10996, 10, -4 }, { -4225, 10, -4 }, { -11359, 10, -4 }, { 10166, 10, -4 }, { 3777, 10, -4 }, { 5714, 10, -4 }, { -16369, 10, -4 }, { 28288, 10, -4 }, { -7821, 10, -4 }, { -12133, 10, -4 }, { -1293, 10, -4 }, { -26313, 10, -4 }, { -25075, 10, -4 }, { 13949, 10, -4 }, { -9381, 10, -4 }, { -18103, 10, -4 }, { 16313, 10, -4 }, { 4927, 10, -4 }, { 12196, 10, -4 }, { 38806, 10, -4 }, { -11445, 10, -4 } }, z { { -10762, 10, -4 }, { 13828, 10, -4 }, { 5767, 10, -4 }, { 7981, 10, -4 }, { 3337, 10, -4 }, { 18256, 10, -4 }, { -1303, 10, -4 }, { 1661, 10, -3 }, { 4887, 10, -4 }, { 2972, 10, -4 }, { 963, 10, -4 }, { -13001, 10, -4 }, { 316, 10, -4 }, { -3594, 10, -4 }, { -2217, 10, -4 }, { -19707, 10, -4 }, { -14938, 10, -4 }, { -3576, 10, -4 }, { -6073, 10, -4 }, { 7007, 10, -4 }, { -6753, 10, -4 }, { 21216, 10, -4 }, { 263, 10, -2 }, { 8666, 10, -4 }, { 25919, 10, -4 }, { -17013, 10, -4 }, { -3, 10, -4 }, { -1853, 10, -4 }, { -28646, 10, -4 }, { -20122, 10, -4 }, { -4186, 10, -4 }, { 9428, 10, -4 }, { -973, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040DFFAA00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 840628, 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 { 40802, 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 { "10498660 4 17023449881558738069", "11582403 64 16967664092875461673", "12236239 1 16774083998284264565", "12363563 72 18127698127970358702", "12553582 1 18126866923086778398", "12623949 98 17979103744477601475", "13134695 92 18273210894093463124", "13544592 145 18259985938132580287", "13911987 19 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16484426580963485112", "495365 180 18199454640220877200", "5161694 15 18260546710284277527", "59682541 52 18127951089086102437", "6049 1 18187935035574610745", "633830 44 18261937580257593013", "7399639 24 17832988625974254947", "77492 1 16701750444028765705", "81228 2 17981045211381081648", "9709674 26 18334858333287532567" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42329, 10, -2 }, { 827, 10, -2 }, { 308, 10, -2 }, { 157, 10, -2 }, { 192, 10, -2 }, { 5, 10, -1 }, { 6, 10, -2 }, { 325, 10, -2 }, { -364, 10, -2 }, { -398, 10, -2 }, { 17, 10, -2 }, { 168, 10, -2 }, { 46, 10, -2 }, { 182, 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 { 924332, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2343, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 1, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.08", "10 0.08", "12 -0.15", "13 0.31", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 0.47", "21 -0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.62", "5 -0.62", "6 0.37", "7 0.1", "8 0.28", "9 0.41" } }, { 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 { 18, 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 { "8", "1 1 hydrophobe", "1 2 acceptor", "3 3 4 9 cation", "3 4 5 20 cation", "6 11 13 15 18 19 21 rings", "6 2 3 6 7 8 10 rings", "6 4 5 9 11 13 20 rings", "6 7 10 12 14 16 17 rings" } } }, count { heavy-atom 21, 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 } } }