PC-Compounds ::= { { id { id cid 34315967 }, 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 }, element { 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, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 12, 16, 25, 15, 9, 10, 12, 13, 15, 39, 7, 8, 11, 27, 9, 28, 29, 10, 30, 31, 32, 33, 34, 35, 36, 37, 38, 13, 14, 16, 40, 17, 18, 19, 20, 24, 41, 22, 42, 23, 43, 22, 23, 26, 44, 45, 25, 46, 47, 48, 49, 50 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 13, ltop 5, lbottom 12, right 14, rtop 16, rbottom 40, parity same, 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 }, conformers { { x { { -19953, 10, -4 }, { 11863, 10, -4 }, { -2567, 10, -4 }, { -27632, 10, -4 }, { 3881, 10, -4 }, { -38852, 10, -4 }, { -2691, 10, -3 }, { -39068, 10, -4 }, { -26824, 10, -4 }, { -38947, 10, -4 }, { -3836, 10, -3 }, { -19009, 10, -4 }, { -7961, 10, -4 }, { -10357, 10, -4 }, { 5888, 10, -4 }, { -75, 10, -3 }, { 19415, 10, -4 }, { -2795, 10, -4 }, { 24453, 10, -4 }, { 27075, 10, -4 }, { 44814, 10, -4 }, { 37152, 10, -4 }, { 39776, 10, -4 }, { 9342, 10, -4 }, { 17938, 10, -4 }, { 58388, 10, -4 }, { -48092, 10, -4 }, { -27152, 10, -4 }, { -17556, 10, -4 }, { -30324, 10, -4 }, { -47976, 10, -4 }, { -17891, 10, -4 }, { -35517, 10, -4 }, { -48097, 10, -4 }, { -38709, 10, -4 }, { -29313, 10, -4 }, { -38454, 10, -4 }, { -47026, 10, -4 }, { 11549, 10, -4 }, { -20219, 10, -4 }, { -11862, 10, -4 }, { 18651, 10, -4 }, { 23416, 10, -4 }, { 40964, 10, -4 }, { 45615, 10, -4 }, { 1155, 10, -3 }, { 28161, 10, -4 }, { 57696, 10, -4 }, { 65017, 10, -4 }, { 63093, 10, -4 } }, y { { 3683, 10, -4 }, { 31796, 10, -4 }, { -15066, 10, -4 }, { -1697, 10, -4 }, { 6235, 10, -4 }, { -23263, 10, -4 }, { -1496, 10, -3 }, { -23591, 10, -4 }, { -986, 10, -4 }, { -9468, 10, -4 }, { -37404, 10, -4 }, { 4473, 10, -4 }, { 12595, 10, -4 }, { 25617, 10, -4 }, { -7294, 10, -4 }, { 35343, 10, -4 }, { -12493, 10, -4 }, { 48775, 10, -4 }, { -23601, 10, -4 }, { -6261, 10, -4 }, { -22245, 10, -4 }, { -28478, 10, -4 }, { -11137, 10, -4 }, { 53804, 10, -4 }, { 43088, 10, -4 }, { -27466, 10, -4 }, { -18487, 10, -4 }, { -14079, 10, -4 }, { -20083, 10, -4 }, { -29091, 10, -4 }, { -28912, 10, -4 }, { 4375, 10, -4 }, { 4752, 10, -4 }, { -4112, 10, -4 }, { -998, 10, -3 }, { -42692, 10, -4 }, { -37152, 10, -4 }, { -4323, 10, -3 }, { 11988, 10, -4 }, { 29621, 10, -4 }, { 54329, 10, -4 }, { -28565, 10, -4 }, { 2194, 10, -4 }, { -37148, 10, -4 }, { -6255, 10, -4 }, { 63967, 10, -4 }, { 419, 10, -2 }, { -3495, 10, -3 }, { -19407, 10, -4 }, { -32073, 10, -4 } }, z { { 24639, 10, -4 }, { -4277, 10, -4 }, { 11409, 10, -4 }, { 3345, 10, -4 }, { 4641, 10, -4 }, { -12641, 10, -4 }, { -17533, 10, -4 }, { 27, 10, -2 }, { -1132, 10, -3 }, { 8468, 10, -4 }, { -18378, 10, -4 }, { 12378, 10, -4 }, { 6899, 10, -4 }, { 4732, 10, -4 }, { 7043, 10, -4 }, { -672, 10, -4 }, { 375, 10, -3 }, { -2821, 10, -4 }, { 10515, 10, -4 }, { -6101, 10, -4 }, { -2421, 10, -4 }, { 7428, 10, -4 }, { -9187, 10, -4 }, { -8086, 10, -4 }, { -8777, 10, -4 }, { -5732, 10, -4 }, { -16163, 10, -4 }, { -28458, 10, -4 }, { -1493, 10, -3 }, { 6411, 10, -4 }, { 6236, 10, -4 }, { -14601, 10, -4 }, { -14745, 10, -4 }, { 5667, 10, -4 }, { 19399, 10, -4 }, { -1519, 10, -3 }, { -29325, 10, -4 }, { -1508, 10, -3 }, { 1309, 10, -4 }, { 7025, 10, -4 }, { -865, 10, -4 }, { 1825, 10, -3 }, { -11849, 10, -4 }, { 12761, 10, -4 }, { -16946, 10, -4 }, { -11011, 10, -4 }, { -12057, 10, -4 }, { -13689, 10, -4 }, { -9059, 10, -4 }, { 302, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "020B9EBF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 627375, 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 { 35525, 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 { "10319688 140 17907852160992321831", "10721379 63 18196085775659273981", "11045515 52 18334292050286288101", "11101153 10 18336272271862062292", "11315621 246 18201165334960366998", "11477941 20 18338806615903902660", "11488393 25 17830447641654785539", "11763715 3 18336563633299769734", "12160290 23 17766539280019910449", "12553582 1 18410006607372279715", "12788726 201 17973713676051585003", "13004483 165 18265327309653833537", "13009979 54 17917719040853057027", "13540713 5 17986683773786970923", "13690498 29 18053121536051391222", "138480 1 14444307447238951136", "14508225 48 18411130303770449533", "15064981 113 17329974808436594134", "15131766 46 15146656075048315502", "16087824 20 17903362507735905273", "17980427 26 17689196638704319785", "1813 80 18272375282262090919", "18915476 22 17830458645693138115", "20028762 73 16318634031408573796", "20101258 96 18337121055213367512", "20775438 99 17691072229078745725", "21304303 282 17181892624887577844", "21344244 246 17979350086509943844", "23566358 27 18194687197048285539", "23598288 3 17973749998431998316", "26353 1 18339060636648180493", "340366 18 18341889680783814277", "4280585 95 18339626889547594082", "46194498 28 17974541879497382647", "531348 171 17762065341938696366", "6608658 132 18337409170974311838", "6700243 42 17842589287126350806", "7471813 234 18334582317752059334", "9981440 41 12540992776084260656" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5075, 10, -1 }, { 852, 10, -2 }, { 706, 10, -2 }, { 155, 10, -2 }, { 65, 10, -1 }, { 1206, 10, -2 }, { 1, 10, -1 }, { -137, 10, -1 }, { -219, 10, -2 }, { 116, 10, -2 }, { -285, 10, -2 }, { -125, 10, -2 }, { -73, 10, -2 }, { -202, 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 { 1082008, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2796, 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, 48, 46, 18, 59, 58, 44, 66, 26, 39, 17, 53, 16, 56, 7, 67, 47, 27, 33, 13, 38, 37, 11, 68, 41, 40, 35, 64, 15, 29, 25, 21, 62, 63, 28, 51, 65, 50, 10, 32, 36, 6, 12, 49, 45, 4, 60, 5, 69, 57, 22, 9, 52, 42, 24, 23, 14, 30, 31, 55, 54, 34, 61, 8, 20, 43, 3, 2, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "10 0.3", "12 0.62", "13 0.12", "14 -0.11", "15 0.54", "16 0.09", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.01", "26 0.14", "3 -0.57", "39 0.37", "4 -0.66", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.54", "9 0.3" } }, { 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 { 72, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "5 2 16 18 24 25 rings", "6 17 19 20 21 22 23 rings", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 26, 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 5 } } }