PC-Compound ::= { id { id cid 6400972 }, 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 }, element { n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 8, 16, 28, 3, 7, 8, 16, 22, 6, 7, 10, 8, 11, 9, 14, 15, 12, 24, 13, 25, 13, 26, 27, 17, 29, 18, 30, 20, 19, 31, 19, 32, 33, 21, 34, 23, 35, 23, 36, 37 }, order { single, single, single, single, double, double, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, 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 }, conformers { { x { { -24316, 10, -4 }, { 6597, 10, -4 }, { -6593, 10, -4 }, { -3423, 10, -3 }, { 12016, 10, -4 }, { -1597, 10, -4 }, { 15558, 10, -4 }, { -10469, 10, -4 }, { 29174, 10, -4 }, { 21394, 10, -4 }, { -5705, 10, -4 }, { 17212, 10, -4 }, { 3688, 10, -4 }, { 37049, 10, -4 }, { 34419, 10, -4 }, { -35744, 10, -4 }, { 50173, 10, -4 }, { 47543, 10, -4 }, { 5542, 10, -3 }, { -48163, 10, -4 }, { -59567, 10, -4 }, { -4554, 10, -3 }, { -58317, 10, -4 }, { 32026, 10, -4 }, { -16138, 10, -4 }, { 24505, 10, -4 }, { 456, 10, -4 }, { -26336, 10, -4 }, { 33108, 10, -4 }, { 28409, 10, -4 }, { 56307, 10, -4 }, { 5163, 10, -3 }, { 65638, 10, -4 }, { -49114, 10, -4 }, { -69411, 10, -4 }, { -44021, 10, -4 }, { -67068, 10, -4 } }, y { { 5957, 10, -4 }, { -12727, 10, -4 }, { -9604, 10, -4 }, { -14227, 10, -4 }, { 10463, 10, -4 }, { 13686, 10, -4 }, { -2902, 10, -4 }, { 3261, 10, -4 }, { -7732, 10, -4 }, { 2063, 10, -3 }, { 27047, 10, -4 }, { 33869, 10, -4 }, { 37072, 10, -4 }, { -8391, 10, -4 }, { -11727, 10, -4 }, { -1678, 10, -4 }, { -13048, 10, -4 }, { -16384, 10, -4 }, { -17045, 10, -4 }, { 4124, 10, -4 }, { -3306, 10, -4 }, { -21146, 10, -4 }, { -16191, 10, -4 }, { 18553, 10, -4 }, { 3001, 10, -3 }, { 41689, 10, -4 }, { 47382, 10, -4 }, { 14454, 10, -4 }, { -5316, 10, -4 }, { -11275, 10, -4 }, { -13562, 10, -4 }, { -19496, 10, -4 }, { -2067, 10, -3 }, { 14189, 10, -4 }, { 934, 10, -4 }, { -31139, 10, -4 }, { -22165, 10, -4 } }, z { { 4506, 10, -4 }, { 3713, 10, -4 }, { 4738, 10, -4 }, { -3365, 10, -4 }, { -138, 10, -4 }, { 912, 10, -4 }, { 1344, 10, -4 }, { 3357, 10, -4 }, { 516, 10, -4 }, { -2601, 10, -4 }, { -512, 10, -4 }, { -3998, 10, -4 }, { -2956, 10, -4 }, { 1201, 10, -3 }, { -11774, 10, -4 }, { 1585, 10, -4 }, { 11212, 10, -4 }, { -12572, 10, -4 }, { -1078, 10, -4 }, { 3954, 10, -4 }, { 1115, 10, -4 }, { -6005, 10, -4 }, { -3963, 10, -4 }, { -3485, 10, -4 }, { 124, 10, -4 }, { -5908, 10, -4 }, { -4071, 10, -4 }, { 9693, 10, -4 }, { 21667, 10, -4 }, { -20826, 10, -4 }, { 20159, 10, -4 }, { -22141, 10, -4 }, { -17, 10, -2 }, { 7909, 10, -4 }, { 2852, 10, -4 }, { -9949, 10, -4 }, { -625, 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 "0061ABCC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 895768, 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 { 40624, 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 { "10411042 1 18409448055528178984", "10622 236 17843100753317967863", "11265709 11 18409450258593311280", "12107183 9 18341622452308830113", "12166972 35 17676490515046150702", "12422481 6 17417812816129926223", "12516196 113 18409729560580197338", "12553582 1 18336540530159026523", "12616971 3 18342746256239749539", "12623949 98 17345765088117609358", "12788726 201 18043247942448649760", "13009979 54 18130802156722331617", "13590594 115 18335709308375516289", "13862211 1 18335981986921315266", "13899415 180 18335972129971143829", "14117953 113 18271243829584598527", "14178000 29 18341617013993561492", "14347329 18 15864892267663404695", "14347332 77 18119812400812104870", "15042514 8 18122058707024371888", "15927050 60 17907299106853507406", "16087824 20 18120937197218742941", "167882 2 18190748733017142660", "17492 89 18195528327696738663", "1813 80 18412830166063893660", "18222031 100 18411703166714111866", "18681886 176 18341887528230083379", "19141452 34 17846493734041062631", "20028762 73 18273210924116549807", "20554085 129 17841992484383834672", "20612939 158 18334858363789906709", "20645477 70 18337109089734978925", "20832881 197 18259703385198069913", "21033648 29 17345735401002588947", "21267235 1 18410863161811970011", "21478907 32 18265050224128443962", "21641784 216 17605289397352752812", "21709351 56 18410566289387832111", "221490 88 18191594253458970571", "22182313 1 18190718934528898300", "23402539 116 18339920424533937550", "23557571 272 18128542561569033132", "23559900 14 18339918329227837083", "24771293 8 18342452682076682152", "249057 3 18411417294461003853", "25147074 1 18338535074280088737", "3004659 81 18334297569319315390", "314173 85 18411987922771471730", "335352 9 18410292476764828133", "3411729 13 18267577095729685792", "3421961 26 18340485659494453840", "4340502 62 14620794903030016383", "463206 1 18187362116813023394", "5104073 3 18270687588407094907", "67856867 119 18198619024500777769", "7164475 11 18044094549749915470", "7237137 82 17968941877065185956", "7399639 24 18059281064651111306", "7471813 234 18410292518786222468", "7495541 125 18113904896180647083", "7970288 3 18410008797710986050", "8863177 126 17823997816832278331", "9709674 26 18191588773249609843", "9841814 1 18187634843125188736", "9971528 1 18413103991498277672", "9981440 41 17329422260546005345" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45341, 10, -2 }, { 1266, 10, -2 }, { 337, 10, -2 }, { 94, 10, -2 }, { 953, 10, -2 }, { 385, 10, -2 }, { 3, 10, -2 }, { -1161, 10, -2 }, { 48, 10, -2 }, { -13, 10, -1 }, { 7, 10, -1 }, { -92, 10, -2 }, { -33, 10, -2 }, { -52, 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 { 1014011, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2356, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 13, 15, 12, 4, 17, 11, 7, 6, 10, 9, 5, 8, 2, 3, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "34", "1 -0.6", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.41", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.31", "20 -0.15", "21 -0.15", "22 0.16", "23 -0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.4", "29 0.15", "3 -0.31", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.62", "7 0.31", "8 0.41" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 1 donor", "1 2 acceptor", "1 4 acceptor", "3 1 3 8 cation", "6 2 3 5 6 7 8 rings", "6 4 16 20 21 22 23 rings", "6 5 6 10 11 12 13 rings", "6 9 14 15 17 18 19 rings" } } }, count { heavy-atom 23, 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 3 } }