PC-Compounds ::= { { id { id cid 50746439 }, 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, 55, 56, 57 }, element { o, o, o, n, n, 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, h, h, h, 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, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 33 }, aid2 { 11, 12, 31, 8, 10, 11, 13, 14, 12, 23, 42, 20, 31, 48, 9, 12, 34, 15, 35, 36, 13, 16, 14, 18, 17, 37, 38, 39, 19, 40, 20, 22, 21, 41, 21, 43, 24, 44, 25, 45, 27, 28, 26, 46, 26, 47, 49, 29, 50, 30, 51, 32, 52, 32, 53, 33, 54, 55, 56, 57 }, order { double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 12, below 34, parity any, type tetrahedral } }, 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, 55, 56, 57 }, conformers { { x { { 9519, 10, -4 }, { -22902, 10, -4 }, { 9717, 10, -4 }, { 688, 10, -4 }, { 217, 10, -2 }, { -24525, 10, -4 }, { 10895, 10, -4 }, { -10146, 10, -4 }, { -4962, 10, -4 }, { 2349, 10, -4 }, { 9532, 10, -4 }, { -19825, 10, -4 }, { 12976, 10, -4 }, { 20216, 10, -4 }, { 4758, 10, -4 }, { -615, 10, -3 }, { 29385, 10, -4 }, { 14986, 10, -4 }, { -4059, 10, -4 }, { 24579, 10, -4 }, { 6521, 10, -4 }, { 43086, 10, -4 }, { -33581, 10, -4 }, { 33476, 10, -4 }, { 51984, 10, -4 }, { 47179, 10, -4 }, { -37238, 10, -4 }, { -38847, 10, -4 }, { -46162, 10, -4 }, { -47771, 10, -4 }, { 4506, 10, -4 }, { -51428, 10, -4 }, { -10455, 10, -4 }, { -16379, 10, -4 }, { -303, 10, -4 }, { -13562, 10, -4 }, { 323, 10, -4 }, { 7295, 10, -4 }, { 14071, 10, -4 }, { -14615, 10, -4 }, { 23207, 10, -4 }, { -21159, 10, -4 }, { -10698, 10, -4 }, { 817, 10, -3 }, { 4698, 10, -3 }, { 30601, 10, -4 }, { 62652, 10, -4 }, { 4811, 10, -4 }, { 5412, 10, -3 }, { -332, 10, -2 }, { -36478, 10, -4 }, { -49006, 10, -4 }, { -51868, 10, -4 }, { -58371, 10, -4 }, { -14924, 10, -4 }, { -1293, 10, -3 }, { -14472, 10, -4 } }, y { { -1774, 10, -4 }, { 176, 10, -4 }, { -4643, 10, -3 }, { 16671, 10, -4 }, { 12915, 10, -4 }, { 5257, 10, -4 }, { -22893, 10, -4 }, { 18647, 10, -4 }, { 2079, 10, -3 }, { 25826, 10, -4 }, { 6064, 10, -4 }, { 6838, 10, -4 }, { 23778, 10, -4 }, { 4408, 10, -4 }, { 32448, 10, -4 }, { 36839, 10, -4 }, { -7208, 10, -4 }, { 32728, 10, -4 }, { 45682, 10, -4 }, { -20292, 10, -4 }, { 43638, 10, -4 }, { -4851, 10, -4 }, { -451, 10, -3 }, { -31019, 10, -4 }, { -15578, 10, -4 }, { -28662, 10, -4 }, { -4633, 10, -4 }, { -14014, 10, -4 }, { -14261, 10, -4 }, { -23642, 10, -4 }, { -35328, 10, -4 }, { -23766, 10, -4 }, { -33845, 10, -4 }, { 27311, 10, -4 }, { 11779, 10, -4 }, { 22758, 10, -4 }, { 41714, 10, -4 }, { 33968, 10, -4 }, { 3059, 10, -3 }, { 39244, 10, -4 }, { 31191, 10, -4 }, { 11781, 10, -4 }, { 54167, 10, -4 }, { 50497, 10, -4 }, { 5287, 10, -4 }, { -41426, 10, -4 }, { -13743, 10, -4 }, { -14782, 10, -4 }, { -37004, 10, -4 }, { 2713, 10, -4 }, { -14592, 10, -4 }, { -14361, 10, -4 }, { -31059, 10, -4 }, { -31268, 10, -4 }, { -43459, 10, -4 }, { -26559, 10, -4 }, { -30574, 10, -4 } }, z { { -18285, 10, -4 }, { -25503, 10, -4 }, { 3263, 10, -4 }, { -7079, 10, -4 }, { 11385, 10, -4 }, { -2651, 10, -4 }, { 2824, 10, -4 }, { -16641, 10, -4 }, { -30909, 10, -4 }, { 367, 10, -3 }, { -8866, 10, -4 }, { -15659, 10, -4 }, { 12541, 10, -4 }, { 174, 10, -3 }, { -32319, 10, -4 }, { 5593, 10, -4 }, { 1136, 10, -4 }, { 23147, 10, -4 }, { 1619, 10, -3 }, { 167, 10, -3 }, { 24968, 10, -4 }, { 14, 10, -4 }, { 2131, 10, -4 }, { 1082, 10, -4 }, { -573, 10, -4 }, { -39, 10, -4 }, { 15591, 10, -4 }, { -6614, 10, -4 }, { 20306, 10, -4 }, { -19, 10, -2 }, { 351, 10, -3 }, { 11561, 10, -4 }, { 4715, 10, -4 }, { -14534, 10, -4 }, { -35027, 10, -4 }, { -37455, 10, -4 }, { -28539, 10, -4 }, { -42859, 10, -4 }, { -26887, 10, -4 }, { -695, 10, -4 }, { 301, 10, -2 }, { 4385, 10, -4 }, { 17576, 10, -4 }, { 33221, 10, -4 }, { -451, 10, -4 }, { 1426, 10, -4 }, { -1455, 10, -4 }, { 3425, 10, -4 }, { -501, 10, -4 }, { 22511, 10, -4 }, { -17142, 10, -4 }, { 30788, 10, -4 }, { -8696, 10, -4 }, { 15233, 10, -4 }, { 7391, 10, -4 }, { 12479, 10, -4 }, { -4904, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "0306544700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1153206, 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 { 55851, 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 { "10675989 125 16101325449868327052", "10794284 68 17629795381470250440", "11421498 54 18122938517948099317", "11578080 2 14039764486355607592", "11582403 64 15833684046983875384", "12156800 1 16468178719677402623", "12786520 15 17912682092414053915", "12788726 201 18270416996729883590", "13103583 49 18059871531974558971", "13135754 10 17768552502889984406", "13402501 40 18260267443116689315", "13583140 156 18200870807641080293", "150020 26 17971776594494214139", "15297060 5 17182804583947009605", "15324884 4 17898823959325728917", "19315092 285 17844246444549647531", "20775530 9 18260550000467038539", "21133410 38 17336470109006768935", "21756936 100 16259821807237994137", "23559900 14 18114740555736331109", "392239 28 18341608175494458570", "469060 322 17824846467566779202", "484985 159 17905046950046236570", "50150288 127 17198543641889744554", "57527358 35 14186746380713843128", "581034 39 17038672933198236896" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64159, 10, -2 }, { 815, 10, -2 }, { 648, 10, -2 }, { 251, 10, -2 }, { 396, 10, -2 }, { 207, 10, -2 }, { 152, 10, -2 }, { -1053, 10, -2 }, { -236, 10, -2 }, { -252, 10, -2 }, { -282, 10, -2 }, { 101, 10, -2 }, { 357, 10, -2 }, { 134, 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 { 1397893, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3447, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 34, 36, 51, 53, 42, 11, 9, 30, 35, 46, 26, 49, 52, 40, 47, 18, 33, 22, 39, 54, 7, 14, 16, 44, 50, 32, 10, 8, 27, 3, 38, 37, 25, 21, 19, 28, 6, 13, 41, 23, 4, 43, 29, 55, 20, 2, 48, 45, 24, 31, 17, 5, 12, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.57", "10 0.12", "11 0.63", "12 0.57", "13 0.18", "14 0.36", "16 -0.15", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.12", "21 -0.15", "22 -0.15", "23 0.12", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.57", "32 -0.15", "33 0.06", "4 -0.48", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.37", "49 0.15", "5 -0.63", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.55", "7 -0.55", "8 0.36" } }, { 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 { 8, 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 { "11", "1 1 acceptor", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 10 13 16 18 19 21 rings", "6 17 20 22 24 25 26 rings", "6 23 27 28 29 30 32 rings", "6 4 5 10 11 13 14 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }