PC-Compounds ::= { { id { id cid 652558 }, 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 }, element { o, o, o, n, 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, 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, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 19, 19, 19, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 17, 18, 20, 23, 20, 13, 14, 20, 6, 16, 40, 17, 18, 41, 42, 21, 10, 11, 12, 15, 13, 30, 31, 14, 32, 33, 16, 17, 34, 35, 36, 37, 18, 21, 19, 22, 38, 39, 43, 44, 45, 24, 46, 47, 25, 26, 27, 48, 28, 49, 29, 50, 29, 51, 52 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 4863, 10, -3 }, { -28122, 10, -4 }, { -20775, 10, -4 }, { -5566, 10, -4 }, { 27992, 10, -4 }, { 40044, 10, -4 }, { 577, 10, -2 }, { 32899, 10, -4 }, { 2215, 10, -3 }, { 10664, 10, -4 }, { 17802, 10, -4 }, { 25883, 10, -4 }, { -3247, 10, -4 }, { 6145, 10, -4 }, { 34728, 10, -4 }, { 19177, 10, -4 }, { 38491, 10, -4 }, { 46596, 10, -4 }, { 5797, 10, -4 }, { -18385, 10, -4 }, { 33716, 10, -4 }, { 6181, 10, -4 }, { -41583, 10, -4 }, { -50883, 10, -4 }, { -56163, 10, -4 }, { -54143, 10, -4 }, { -64812, 10, -4 }, { -62791, 10, -4 }, { -68126, 10, -4 }, { 11836, 10, -4 }, { 11003, 10, -4 }, { 26243, 10, -4 }, { 14771, 10, -4 }, { -10589, 10, -4 }, { -572, 10, -3 }, { 3589, 10, -4 }, { 8724, 10, -4 }, { 915, 10, -4 }, { -472, 10, -4 }, { 26507, 10, -4 }, { 57632, 10, -4 }, { 66058, 10, -4 }, { 9581, 10, -4 }, { -3872, 10, -4 }, { 12785, 10, -4 }, { -44049, 10, -4 }, { -42567, 10, -4 }, { -5363, 10, -3 }, { -50028, 10, -4 }, { -68961, 10, -4 }, { -65368, 10, -4 }, { -74858, 10, -4 } }, y { { -7466, 10, -4 }, { 8403, 10, -4 }, { 21145, 10, -4 }, { 12233, 10, -4 }, { -32611, 10, -4 }, { -28517, 10, -4 }, { 13443, 10, -4 }, { 37949, 10, -4 }, { 3813, 10, -4 }, { 6408, 10, -4 }, { 7885, 10, -4 }, { -10773, 10, -4 }, { 4226, 10, -4 }, { 17757, 10, -4 }, { 12051, 10, -4 }, { -22387, 10, -4 }, { -15316, 10, -4 }, { 6402, 10, -4 }, { -26067, 10, -4 }, { 14502, 10, -4 }, { 26377, 10, -4 }, { -36552, 10, -4 }, { 1016, 10, -3 }, { 2883, 10, -4 }, { 948, 10, -3 }, { -10391, 10, -4 }, { 2718, 10, -4 }, { -17154, 10, -4 }, { -10599, 10, -4 }, { 92, 10, -4 }, { 16757, 10, -4 }, { 12197, 10, -4 }, { -883, 10, -4 }, { 7467, 10, -4 }, { -6157, 10, -4 }, { 2032, 10, -3 }, { 27115, 10, -4 }, { -17405, 10, -4 }, { -29649, 10, -4 }, { -42569, 10, -4 }, { 23552, 10, -4 }, { 8332, 10, -4 }, { -46298, 10, -4 }, { -37946, 10, -4 }, { -33426, 10, -4 }, { 20849, 10, -4 }, { 6252, 10, -4 }, { 19845, 10, -4 }, { -15599, 10, -4 }, { 7818, 10, -4 }, { -27526, 10, -4 }, { -15866, 10, -4 } }, z { { -8436, 10, -4 }, { 5148, 10, -4 }, { 22684, 10, -4 }, { 7509, 10, -4 }, { 352, 10, -4 }, { -4087, 10, -4 }, { -12135, 10, -4 }, { -4551, 10, -4 }, { -255, 10, -4 }, { -10488, 10, -4 }, { 14173, 10, -4 }, { -443, 10, -4 }, { -4543, 10, -4 }, { 14299, 10, -4 }, { -4598, 10, -4 }, { 2681, 10, -4 }, { -4451, 10, -4 }, { -8278, 10, -4 }, { 7538, 10, -4 }, { 12619, 10, -4 }, { -4573, 10, -4 }, { 18739, 10, -4 }, { 9713, 10, -4 }, { 455, 10, -4 }, { -10587, 10, -4 }, { 3004, 10, -4 }, { -19191, 10, -4 }, { -56, 10, -2 }, { -16697, 10, -4 }, { -19394, 10, -4 }, { -14139, 10, -4 }, { 19713, 10, -4 }, { 20026, 10, -4 }, { -12037, 10, -4 }, { -2636, 10, -4 }, { 24636, 10, -4 }, { 9239, 10, -4 }, { 12033, 10, -4 }, { -698, 10, -4 }, { 1406, 10, -4 }, { -1248, 10, -3 }, { -14676, 10, -4 }, { 15093, 10, -4 }, { 22856, 10, -4 }, { 26901, 10, -4 }, { 9932, 10, -4 }, { 19918, 10, -4 }, { -12637, 10, -4 }, { 11606, 10, -4 }, { -27836, 10, -4 }, { -3663, 10, -4 }, { -23397, 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 "0009F50E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 67997, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50864, 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 { "10319926 262 12751246943509954435", "10622 236 18127967512650917515", "10693767 8 18129113230111929806", "11069576 57 18266734680343334823", "11796584 16 17916026755124256113", "12788726 201 17704358749590445689", "1361 2 18188209917776924981", "13692114 37 18270108154206238570", "14767858 380 18342464767650227756", "14787075 74 18341902865594817874", "14931854 50 18412552002428132950", "15183329 4 18335693907223588437", "15250474 111 18199749155208694307", "15274700 147 15082171199674691637", "15537594 2 18131069385730195519", "16993438 75 17897736581287312123", "17134984 74 18261664965872565315", "17138139 8 18200867478582483363", "18608769 82 18045505463945717971", "19319366 153 18200023070626161430", "20028762 73 18270116782532253478", "21054139 6 18342461447566498832", "23516275 137 17629233501000790719", "235170 7 17749381556156669765", "23522609 53 17629793247135300761", "23559900 14 18409164446206215897", "3004659 81 18340760460677217651", "3882209 13 17103660173601769723", "397830 11 12031492325189213725", "4015057 19 18335994124683536489", "4098825 35 18334294228979659605", "4340502 62 18411976996928681912", "439807 62 18341893005341819327", "46194498 28 17096673039710901433", "484989 97 18194695979855511882", "5104073 3 17060337410254705409", "6669772 16 17771332351621715736" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55429, 10, -2 }, { 1518, 10, -2 }, { 368, 10, -2 }, { 161, 10, -2 }, { 2438, 10, -2 }, { 187, 10, -2 }, { 37, 10, -2 }, { 66, 10, -2 }, { -904, 10, -2 }, { -441, 10, -2 }, { 103, 10, -2 }, { 128, 10, -2 }, { -26, 10, -2 }, { -117, 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 { 1199969, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2992, 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, 37, 17, 24, 11, 8, 13, 27, 10, 18, 15, 31, 21, 7, 23, 33, 12, 9, 36, 39, 4, 38, 34, 32, 35, 14, 16, 26, 25, 3, 2, 19, 20, 30, 29, 22, 28, 5, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.14", "12 -0.18", "13 0.3", "14 0.3", "15 -0.07", "16 -0.33", "17 0.35", "18 0.18", "19 0.18", "2 -0.43", "20 0.78", "21 0.49", "23 0.42", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "4 -0.66", "40 0.27", "41 0.4", "42 0.4", "48 0.15", "49 0.15", "5 0.3", "50 0.15", "51 0.15", "52 0.15", "6 -0.71", "7 -0.9", "8 -0.56", "9 0.32" } }, { 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 { "10", "1 22 hydrophobe", "1 3 acceptor", "1 5 donor", "1 7 cation", "1 7 donor", "1 8 acceptor", "5 5 6 12 16 17 rings", "6 1 9 12 15 17 18 rings", "6 24 25 26 27 28 29 rings", "6 4 9 10 11 13 14 rings" } } }, count { heavy-atom 29, 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 4 } } }