PC-Compounds ::= { { id { id cid 4797032 }, 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 }, element { s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 17, 18, 7, 8, 5, 6, 9, 17, 19, 7, 24, 25, 8, 26, 27, 28, 29, 30, 31, 10, 11, 13, 32, 14, 33, 13, 14, 15, 34, 35, 16, 36, 17, 37, 19, 20, 21, 22, 38, 23, 39, 23, 40, 41 }, order { single, single, 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, double, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { planar { left 15, ltop 12, lbottom 36, right 16, rtop 17, rbottom 37, parity any, 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 }, conformers { { x { { 39415, 10, -4 }, { -77325, 10, -4 }, { -49274, 10, -4 }, { 36207, 10, -4 }, { -56003, 10, -4 }, { -57133, 10, -4 }, { -69848, 10, -4 }, { -70987, 10, -4 }, { -35565, 10, -4 }, { -27302, 10, -4 }, { -29386, 10, -4 }, { -7519, 10, -4 }, { -13418, 10, -4 }, { -15502, 10, -4 }, { 6957, 10, -4 }, { 15747, 10, -4 }, { 29996, 10, -4 }, { 53613, 10, -4 }, { 49882, 10, -4 }, { 67083, 10, -4 }, { 60012, 10, -4 }, { 7691, 10, -3 }, { 73442, 10, -4 }, { -50441, 10, -4 }, { -56852, 10, -4 }, { -58022, 10, -4 }, { -52399, 10, -4 }, { -75328, 10, -4 }, { -69239, 10, -4 }, { -70445, 10, -4 }, { -77289, 10, -4 }, { -31543, 10, -4 }, { -35386, 10, -4 }, { -766, 10, -3 }, { -11084, 10, -4 }, { 10714, 10, -4 }, { 12038, 10, -4 }, { 69865, 10, -4 }, { 57415, 10, -4 }, { 87396, 10, -4 }, { 81221, 10, -4 } }, y { { -17238, 10, -4 }, { -2117, 10, -4 }, { -422, 10, -4 }, { 7094, 10, -4 }, { -11539, 10, -4 }, { 5777, 10, -4 }, { -7071, 10, -4 }, { 9358, 10, -4 }, { 805, 10, -4 }, { -10552, 10, -4 }, { 13453, 10, -4 }, { 3314, 10, -4 }, { -9309, 10, -4 }, { 14697, 10, -4 }, { 4611, 10, -4 }, { -533, 10, -3 }, { -3797, 10, -4 }, { -7887, 10, -4 }, { 4919, 10, -4 }, { -11613, 10, -4 }, { 1431, 10, -3 }, { -2131, 10, -4 }, { 10669, 10, -4 }, { -14822, 10, -4 }, { -20006, 10, -4 }, { -14, 10, -2 }, { 14816, 10, -4 }, { -15551, 10, -4 }, { 694, 10, -4 }, { 17301, 10, -4 }, { 12973, 10, -4 }, { -20559, 10, -4 }, { 22496, 10, -4 }, { -18449, 10, -4 }, { 24621, 10, -4 }, { 14463, 10, -4 }, { -15087, 10, -4 }, { -21588, 10, -4 }, { 24337, 10, -4 }, { -4811, 10, -4 }, { 17912, 10, -4 } }, z { { -5364, 10, -4 }, { -38, 10, -3 }, { -622, 10, -4 }, { 2566, 10, -4 }, { 6211, 10, -4 }, { -11337, 10, -4 }, { 10738, 10, -4 }, { -6045, 10, -4 }, { -112, 10, -4 }, { 1036, 10, -4 }, { -719, 10, -4 }, { 942, 10, -4 }, { 1558, 10, -4 }, { -197, 10, -4 }, { 1487, 10, -4 }, { -125, 10, -3 }, { -901, 10, -4 }, { -2489, 10, -4 }, { 1703, 10, -4 }, { -385, 10, -3 }, { 4626, 10, -4 }, { -892, 10, -4 }, { 3292, 10, -4 }, { 15072, 10, -4 }, { -709, 10, -4 }, { -19584, 10, -4 }, { -15313, 10, -4 }, { 14964, 10, -4 }, { 1846, 10, -3 }, { 1498, 10, -4 }, { -14231, 10, -4 }, { 1424, 10, -4 }, { -1454, 10, -4 }, { 2658, 10, -4 }, { -67, 10, -3 }, { 418, 10, -3 }, { -4272, 10, -4 }, { -7114, 10, -4 }, { 7903, 10, -4 }, { -1881, 10, -4 }, { 5548, 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 "0049326800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 730946, 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 { 35595, 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 18334572482482725144", "10050765 1 18122061992500247499", "10299344 5 16988843882149557951", "10319688 140 17630899205303350918", "10968037 39 18411698794695789367", "11315181 36 18202003227534754969", "11524674 6 16200431390462949799", "11638347 137 17530677694286902706", "11719270 70 18271803502505060702", "12091667 2 18334574651441118391", "12166972 35 17967536783194641964", "12236239 1 17095239211385228946", "125118 31 18186522103056618004", "12516196 113 18412263939013774840", "13073987 5 18339925905144023648", "13533116 47 16845295990988188510", "13685833 64 18411984658918138432", "13885169 127 18334013865829694725", "13914758 101 15574709166706885301", "14123256 10 18341894086618283076", "14170010 4 18341893017920876480", "14251764 18 17489872630597237441", "14251764 46 18410856563945338874", "14856354 85 15769772481763015581", "14933364 13 18410293609686381256", "15183329 4 18131067117116921275", "15419008 47 18187075157147283965", "15419008 91 18041543823922522797", "15510794 2 18335140887013249507", "15716309 27 17846498127686636911", "15840311 113 17749114435736688204", "15849732 13 18259704505941980231", "17093844 174 18113618981041072249", "18006028 8 17846779607143204185", "18335252 98 18408045117520208347", "18608769 82 18336829783596083363", "20157964 124 18272089397081649038", "20238998 120 18334857216454410284", "21236236 1 18200596896075475793", "21267235 1 18409454682377834616", "21315763 28 18341331115654229416", "21521721 280 18060138769198064762", "220451 1 16487252162273666511", "22224240 67 16558746819469967254", "23035841 295 16343982511439907055", "23521765 1 18341894095129018374", "23559900 14 18341604979463965545", "249057 3 16877664591423747143", "3004659 81 17894912940362109532", "335352 9 18409726271378845989", "34797466 226 17703796925198284196", "3545911 37 18411981360646882172", "4073 2 18187368783203140066", "4325135 7 18202001032173431476", "4339292 15 16588595322782248347", "444735 82 18334296517770519284", "5104073 3 18339644413008517434", "54039377 194 17773865576217540543", "59682541 35 18339643442076986890", "59755656 520 16443062833140788963", "67123 10 18343300380145971935", "8209 1 18410573985151457652" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46135, 10, -2 }, { 2494, 10, -2 }, { 146, 10, -2 }, { 8, 10, -1 }, { 118, 10, -2 }, { 1, 10, -2 }, { -2, 10, -2 }, { -33, 10, -2 }, { 25, 10, -2 }, { -78, 10, -2 }, { -1, 10, -2 }, { 67, 10, -2 }, { 3, 10, -2 }, { 151, 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 { 994649, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2548, 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, 4, 3, 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 { "33", "1 -0.08", "10 -0.15", "11 -0.15", "12 0.03", "13 -0.15", "14 -0.15", "15 -0.18", "16 -0.11", "17 0.33", "18 0.04", "19 0.23", "2 -0.56", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.84", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "5 0.37", "6 0.37", "7 0.28", "8 0.28", "9 0.1" } }, { 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 { 42, 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 2 acceptor", "1 3 cation", "1 4 acceptor", "5 1 4 17 18 19 rings", "6 18 19 20 21 22 23 rings", "6 2 3 5 6 7 8 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }