PC-Compounds ::= { { id { id cid 6555474 }, 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 }, element { s, s, 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, 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, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 14, 15, 15, 19, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 13, 16, 18, 17, 19, 17, 21, 16, 18, 38, 18, 21, 41, 9, 10, 14, 28, 11, 29, 30, 12, 31, 32, 13, 33, 34, 13, 15, 35, 36, 37, 16, 17, 20, 39, 40, 42, 43, 44, 22, 23, 24, 25, 45, 26, 46, 27, 47, 27, 48, 49 }, order { single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 14, bottom 10, below 28, parity counterclockwise, 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 }, conformers { { x { { -20182, 10, -4 }, { 6672, 10, -4 }, { -5411, 10, -4 }, { -23598, 10, -4 }, { 24044, 10, -4 }, { 1289, 10, -4 }, { 23884, 10, -4 }, { -59947, 10, -4 }, { -60121, 10, -4 }, { -4719, 10, -3 }, { -48173, 10, -4 }, { -34915, 10, -4 }, { -35553, 10, -4 }, { -72432, 10, -4 }, { -21402, 10, -4 }, { -12392, 10, -4 }, { -17242, 10, -4 }, { 10238, 10, -4 }, { -695, 10, -4 }, { 12317, 10, -4 }, { 29937, 10, -4 }, { 44784, 10, -4 }, { 51524, 10, -4 }, { 51383, 10, -4 }, { 65472, 10, -4 }, { 65332, 10, -4 }, { 72376, 10, -4 }, { -59972, 10, -4 }, { -69422, 10, -4 }, { -59892, 10, -4 }, { -46252, 10, -4 }, { -48042, 10, -4 }, { -47375, 10, -4 }, { -49922, 10, -4 }, { -73051, 10, -4 }, { -72388, 10, -4 }, { -81488, 10, -4 }, { 5458, 10, -4 }, { 933, 10, -4 }, { -8166, 10, -4 }, { 29951, 10, -4 }, { 10897, 10, -4 }, { 19864, 10, -4 }, { 16166, 10, -4 }, { 46294, 10, -4 }, { 46326, 10, -4 }, { 7096, 10, -3 }, { 70714, 10, -4 }, { 83236, 10, -4 } }, y { { -21828, 10, -4 }, { -28451, 10, -4 }, { 19917, 10, -4 }, { 26784, 10, -4 }, { 6683, 10, -4 }, { -6694, 10, -4 }, { -12351, 10, -4 }, { -117, 10, -4 }, { -13797, 10, -4 }, { 7829, 10, -4 }, { -22558, 10, -4 }, { -734, 10, -4 }, { -14534, 10, -4 }, { 7974, 10, -4 }, { 3842, 10, -4 }, { -6581, 10, -4 }, { 17647, 10, -4 }, { -15407, 10, -4 }, { 33434, 10, -4 }, { 3389, 10, -3 }, { -1981, 10, -4 }, { -2075, 10, -4 }, { 9848, 10, -4 }, { -14083, 10, -4 }, { 976, 10, -3 }, { -1417, 10, -3 }, { -2248, 10, -4 }, { -1954, 10, -4 }, { -19164, 10, -4 }, { -12201, 10, -4 }, { 16345, 10, -4 }, { 11862, 10, -4 }, { -3106, 10, -3 }, { -26575, 10, -4 }, { 9967, 10, -4 }, { 17591, 10, -4 }, { 2579, 10, -4 }, { 2103, 10, -4 }, { 37017, 10, -4 }, { 39745, 10, -4 }, { -18563, 10, -4 }, { 30071, 10, -4 }, { 27544, 10, -4 }, { 4411, 10, -3 }, { 19285, 10, -4 }, { -23636, 10, -4 }, { 19042, 10, -4 }, { -2353, 10, -3 }, { -2319, 10, -4 } }, z { { 864, 10, -4 }, { -16262, 10, -4 }, { -5642, 10, -4 }, { 651, 10, -3 }, { 9181, 10, -4 }, { 219, 10, -4 }, { -4487, 10, -4 }, { -1468, 10, -4 }, { 57, 10, -2 }, { 2136, 10, -4 }, { 1598, 10, -4 }, { 1479, 10, -4 }, { 1472, 10, -4 }, { 1975, 10, -4 }, { 1057, 10, -4 }, { 688, 10, -4 }, { 105, 10, -3 }, { -6294, 10, -4 }, { -6039, 10, -4 }, { -13764, 10, -4 }, { 2791, 10, -4 }, { 2831, 10, -4 }, { 4514, 10, -4 }, { 1189, 10, -4 }, { 4556, 10, -4 }, { 1232, 10, -4 }, { 2915, 10, -4 }, { -12302, 10, -4 }, { 348, 10, -3 }, { 16565, 10, -4 }, { -4708, 10, -4 }, { 12309, 10, -4 }, { 8468, 10, -4 }, { -846, 10, -3 }, { 12727, 10, -4 }, { -3263, 10, -4 }, { -99, 10, -3 }, { 3148, 10, -4 }, { 4184, 10, -4 }, { -10974, 10, -4 }, { -9753, 10, -4 }, { -23927, 10, -4 }, { -902, 10, -3 }, { -14334, 10, -4 }, { 5748, 10, -4 }, { 269, 10, -4 }, { 5857, 10, -4 }, { 51, 10, -4 }, { 2967, 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 "0064075200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 755614, 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 { 40689, 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 { "10 15 18342165710010837530", "10050765 1 18053666871794869603", "10165383 225 17847059982734835514", "10906281 52 18337411395287309367", "1100329 8 18263646336721574155", "11524674 6 16845572036651483799", "11578080 2 13181644065642980865", "12166972 35 18339926016613122720", "12236239 1 17749391476945989490", "12516196 113 18260546740538900554", "12838862 33 18338780261515341625", "13402501 40 18343301465897179946", "140371 6 18339656572456661477", "14117953 113 18411420587920276733", "14341114 176 18409731768372755010", "14840074 17 18202275918264102583", "14933364 13 18412545418638854834", "14955137 171 18339643442214376785", "15849732 13 18413106186215912695", "16087824 20 18263924333877990949", "167882 2 17971762322038476709", "17492 89 17975135662926212323", "18336668 15 18113338626222937061", "19611394 137 18188784975232780115", "20642791 13 18270125591730924445", "20642791 178 18335995267392711061", "21033648 29 17988066902989204194", "21236236 1 18342457006428020080", "21267235 1 18336270123740201739", "21304253 13 18412262848282388545", "23402539 116 18410851070941104479", "23559900 14 18339917225379427353", "24771293 8 18272375235624098937", "25019877 29 17632296795944786254", "3004659 81 17967531298531596552", "335352 9 18408884049487472405", "350125 39 18343581858826903736", "4073 2 18114747148411644474", "5104073 3 18268722614699035459", "59755656 215 18202287966127928670", "59755656 520 17313099774134785211", "7226269 152 18260827090693310643" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53578, 10, -2 }, { 1768, 10, -2 }, { 33, 10, -1 }, { 93, 10, -2 }, { 892, 10, -2 }, { 192, 10, -2 }, { -28, 10, -2 }, { -276, 10, -2 }, { 429, 10, -2 }, { -68, 10, -2 }, { -126, 10, -2 }, { 26, 10, -2 }, { -2, 10, -2 }, { 21, 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 { 1114498, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3062, 10, -1 } } } } }, data { { 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 "2012.02.08" }, value ivec { 1, 13, 25, 21, 9, 26, 31, 34, 27, 12, 29, 24, 3, 28, 18, 16, 20, 5, 14, 10, 8, 30, 11, 15, 17, 22, 6, 7, 33, 2, 32, 19, 23, 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 { "30", "1 -0.08", "10 0.18", "11 0.18", "12 -0.18", "13 -0.14", "15 -0.09", "16 0.1", "17 0.81", "18 0.5", "19 0.28", "2 -0.38", "21 0.54", "22 0.09", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.43", "38 0.37", "4 -0.57", "41 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "6 -0.49", "7 -0.49" } }, { 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 { 88, 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 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "5 1 12 13 15 16 rings", "6 22 23 24 25 26 27 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 11 } } }