PC-Compounds ::= { { id { id cid 16195554 }, 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, 48, 49, 50, 51, 52, 53, 54 }, element { o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, 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 }, charge { { aid 5, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 9, 9, 10, 10, 10, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34 }, aid2 { 16, 21, 11, 36, 54, 36, 8, 8, 9, 11, 13, 35, 12, 14, 11, 12, 15, 37, 17, 18, 19, 20, 16, 38, 22, 23, 39, 24, 40, 28, 41, 29, 42, 26, 27, 26, 43, 25, 44, 25, 45, 36, 46, 31, 32, 30, 47, 30, 48, 49, 33, 50, 34, 51, 35, 52, 35, 53 }, order { single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 10, ltop 11, lbottom 12, right 15, rtop 38, rbottom 16, parity opposite, type planar } }, 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, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 25623, 10, -4 }, { -24255, 10, -4 }, { -86534, 10, -4 }, { -82502, 10, -4 }, { 8666, 10, -3 }, { 70142, 10, -4 }, { -23518, 10, -4 }, { 74527, 10, -4 }, { -12873, 10, -4 }, { -3943, 10, -4 }, { -18625, 10, -4 }, { -1225, 10, -4 }, { -37308, 10, -4 }, { -13874, 10, -4 }, { 4693, 10, -4 }, { 18631, 10, -4 }, { -40881, 10, -4 }, { -47202, 10, -4 }, { -16677, 10, -4 }, { -1204, 10, -3 }, { 38529, 10, -4 }, { 26974, 10, -4 }, { -54327, 10, -4 }, { -60647, 10, -4 }, { -64209, 10, -4 }, { 39924, 10, -4 }, { 47716, 10, -4 }, { -17635, 10, -4 }, { -13001, 10, -4 }, { -15797, 10, -4 }, { 61246, 10, -4 }, { 43069, 10, -4 }, { 7013, 10, -3 }, { 51952, 10, -4 }, { 65483, 10, -4 }, { -78228, 10, -4 }, { 8302, 10, -4 }, { 835, 10, -4 }, { -33663, 10, -4 }, { -44849, 10, -4 }, { -18151, 10, -4 }, { -9788, 10, -4 }, { 24167, 10, -4 }, { -56893, 10, -4 }, { -68022, 10, -4 }, { 49014, 10, -4 }, { -19817, 10, -4 }, { -11557, 10, -4 }, { -16543, 10, -4 }, { 65168, 10, -4 }, { 32603, 10, -4 }, { 80601, 10, -4 }, { 4798, 10, -3 }, { -95963, 10, -4 } }, y { { 17834, 10, -4 }, { 31637, 10, -4 }, { 5324, 10, -4 }, { -15605, 10, -4 }, { -20511, 10, -4 }, { -32609, 10, -4 }, { 8022, 10, -4 }, { -22009, 10, -4 }, { -521, 10, -4 }, { 19918, 10, -4 }, { 21274, 10, -4 }, { 6147, 10, -4 }, { 4767, 10, -4 }, { -14615, 10, -4 }, { 30063, 10, -4 }, { 29025, 10, -4 }, { -7746, 10, -4 }, { 14108, 10, -4 }, { -18156, 10, -4 }, { -24677, 10, -4 }, { 20288, 10, -4 }, { 38546, 10, -4 }, { -10914, 10, -4 }, { 1094, 10, -3 }, { -1571, 10, -4 }, { 32839, 10, -4 }, { 9493, 10, -4 }, { -31586, 10, -4 }, { -38107, 10, -4 }, { -4156, 10, -3 }, { 1093, 10, -3 }, { -2382, 10, -4 }, { 491, 10, -4 }, { -12821, 10, -4 }, { -11384, 10, -4 }, { -4871, 10, -4 }, { 1879, 10, -4 }, { 40059, 10, -4 }, { -15034, 10, -4 }, { 23798, 10, -4 }, { -10505, 10, -4 }, { -22169, 10, -4 }, { 48396, 10, -4 }, { -20647, 10, -4 }, { 18476, 10, -4 }, { 37483, 10, -4 }, { -34276, 10, -4 }, { -45875, 10, -4 }, { -52017, 10, -4 }, { 20056, 10, -4 }, { -3882, 10, -4 }, { 1962, 10, -4 }, { -21929, 10, -4 }, { 2995, 10, -4 } }, z { { -773, 10, -4 }, { -446, 10, -3 }, { -4128, 10, -4 }, { -12028, 10, -4 }, { -5052, 10, -4 }, { -12971, 10, -4 }, { 235, 10, -4 }, { -7886, 10, -4 }, { 3354, 10, -4 }, { 91, 10, -3 }, { -1408, 10, -4 }, { 3819, 10, -4 }, { -1756, 10, -4 }, { 7182, 10, -4 }, { 323, 10, -4 }, { 2463, 10, -4 }, { -6794, 10, -4 }, { 1339, 10, -4 }, { 20427, 10, -4 }, { -2369, 10, -4 }, { 259, 10, -3 }, { 7844, 10, -4 }, { -8736, 10, -4 }, { -6, 10, -2 }, { -5639, 10, -4 }, { 7919, 10, -4 }, { -83, 10, -4 }, { 24074, 10, -4 }, { 1278, 10, -4 }, { 145, 10, -2 }, { 2986, 10, -4 }, { -5737, 10, -4 }, { 4, 10, -2 }, { -832, 10, -3 }, { -5253, 10, -4 }, { -765, 10, -3 }, { 6508, 10, -4 }, { -1569, 10, -4 }, { -1014, 10, -3 }, { 5628, 10, -4 }, { 28015, 10, -4 }, { -12711, 10, -4 }, { 1131, 10, -3 }, { -12838, 10, -4 }, { 2021, 10, -4 }, { 11467, 10, -4 }, { 34368, 10, -4 }, { -6174, 10, -4 }, { 17339, 10, -4 }, { 7395, 10, -4 }, { -8265, 10, -4 }, { 292, 10, -3 }, { -1273, 10, -3 }, { -5518, 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 "00F71FE200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1277685, 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 { 66116, 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 { "10254770 206 18263628594971856618", "10483366 6 18408040693434783707", "10653451 467 18335431179415511091", "11135926 11 18335974312953889437", "117089 54 18128829543264062630", "11828532 37 18262810673561948050", "11991303 11 17458904976623979795", "12202916 173 18342739581602622302", "12643181 29 18259984903493679778", "12655364 131 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{ urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 6, 4, 7, 3, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "54", "1 -0.28", "10 0.01", "11 0.62", "12 -0.15", "13 0.12", "14 0.03", "15 -0.11", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.09", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.09", "26 -0.15", "27 0.05", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.13", "36 0.63", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.52", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.5", "6 -0.52", "7 -0.29", "8 0.91", "9 0.08" } }, { 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 { 62, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "3 3 4 36 anion", "5 1 16 21 22 26 rings", "5 7 9 10 11 12 rings", "6 13 17 18 23 24 25 rings", "6 14 19 20 28 29 30 rings", "6 27 31 32 33 34 35 rings" } } }, count { heavy-atom 36, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }