PC-Compounds ::= { { id { id cid 4603738 }, 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 }, element { s, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 18, 18, 19, 19, 20 }, aid2 { 21, 16, 17, 8, 8, 16, 21, 28, 17, 21, 29, 11, 11, 12, 14, 13, 16, 17, 18, 15, 22, 15, 23, 19, 24, 25, 20, 26, 20, 27, 30 }, order { double, double, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 12, ltop 9, lbottom 22, right 15, rtop 13, rbottom 25, 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 }, conformers { { x { { 62581, 10, -4 }, { 34806, 10, -4 }, { 13142, 10, -4 }, { -37151, 10, -4 }, { -18768, 10, -4 }, { 46686, 10, -4 }, { 36001, 10, -4 }, { -29796, 10, -4 }, { -26489, 10, -4 }, { 2275, 10, -3 }, { -3412, 10, -3 }, { -13458, 10, -4 }, { 10875, 10, -4 }, { -30885, 10, -4 }, { -163, 10, -3 }, { 35014, 10, -4 }, { 23177, 10, -4 }, { -46404, 10, -4 }, { -43168, 10, -4 }, { -50927, 10, -4 }, { 47766, 10, -4 }, { -13979, 10, -4 }, { 10245, 10, -4 }, { -24957, 10, -4 }, { -3004, 10, -4 }, { -52756, 10, -4 }, { -46692, 10, -4 }, { 55346, 10, -4 }, { 36818, 10, -4 }, { -6049, 10, -3 } }, y { { -779, 10, -3 }, { 14703, 10, -4 }, { -12365, 10, -4 }, { 22112, 10, -4 }, { 20924, 10, -4 }, { 3803, 10, -4 }, { -953, 10, -3 }, { 16242, 10, -4 }, { -3243, 10, -4 }, { 1452, 10, -4 }, { 3806, 10, -4 }, { 1842, 10, -4 }, { 4209, 10, -4 }, { -15357, 10, -4 }, { -1002, 10, -4 }, { 7368, 10, -4 }, { -741, 10, -3 }, { -136, 10, -3 }, { -20522, 10, -4 }, { -13525, 10, -4 }, { -4356, 10, -4 }, { 8196, 10, -4 }, { 10656, 10, -4 }, { -20927, 10, -4 }, { -7424, 10, -4 }, { 3768, 10, -4 }, { -29993, 10, -4 }, { 7601, 10, -4 }, { -15525, 10, -4 }, { -17553, 10, -4 } }, z { { 13859, 10, -4 }, { -20646, 10, -4 }, { 12169, 10, -4 }, { 16465, 10, -4 }, { 4525, 10, -4 }, { -4194, 10, -4 }, { 12, 10, -1 }, { 8193, 10, -4 }, { -6423, 10, -4 }, { -4813, 10, -4 }, { 2774, 10, -4 }, { -11045, 10, -4 }, { -10379, 10, -4 }, { -11581, 10, -4 }, { -5368, 10, -4 }, { -10806, 10, -4 }, { 7129, 10, -4 }, { 6899, 10, -4 }, { -7454, 10, -4 }, { 1785, 10, -4 }, { 6911, 10, -4 }, { -19868, 10, -4 }, { -19115, 10, -4 }, { -18793, 10, -4 }, { 311, 10, -3 }, { 14077, 10, -4 }, { -11435, 10, -4 }, { -7915, 10, -4 }, { 20165, 10, -4 }, { 4995, 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 "00463F5A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 760428, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50869, 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 { "10366900 7 17704063010985556135", "10912923 1 18335145310328203204", "11315181 36 18408879650628506233", "11370993 144 15266798662448030143", "11578080 2 18190153828850262405", "11615757 297 18040432200533593324", "12107183 9 17764027969455168770", "12236239 1 18334294279363615694", "12596602 18 18410005568068769760", "12616971 3 18113341907334889925", "13583140 156 17916566666582763004", "13675066 3 16702587142386416508", "13862211 1 17313372393669159242", "14341114 328 18409740551116768537", "14739800 52 18056192708229975496", "14849402 71 18337669849883814448", "15788980 27 17458339732545657542", "15880784 105 17313106388520881803", "17349148 13 17894628154202717738", "17844677 252 17846499253247624104", "18222031 100 17385992958987281274", "18785283 64 16342563149629841368", "19050596 39 18408605859369478133", "19377110 9 18409168852721166768", "200 152 17749104504574300207", "20028762 73 18113611301133937898", "20645477 56 16056875849030343029", "20645477 70 16660638575022118518", "21033648 29 16271929281215469321", "21065198 48 18407762529819660436", "21267235 1 17676486134074214610", "21682296 61 17241877702166108218", "21709351 56 17530955861394983862", "22646028 1 18187642526552538686", "2297311 6 17774458169090401261", "23402539 116 18411974776013884647", "23557571 272 17489041399901961068", "23559900 14 13190341270810735462", "312423 11 18334021596301050180", "314194 84 17095797721144540754", "474 4 17825677917453997316", "5104073 3 18129105696264012409", "573450 72 18412263930413056989", "602551 16 17774436200138003646", "9849439 229 17268362626318328065" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 3976, 10, -1 }, { 1327, 10, -2 }, { 177, 10, -2 }, { 152, 10, -2 }, { 761, 10, -2 }, { 38, 10, -2 }, { -5, 10, -2 }, { -371, 10, -2 }, { 346, 10, -2 }, { -166, 10, -2 }, { 27, 10, -2 }, { 46, 10, -2 }, { 38, 10, -2 }, { -279, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 847073, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2219, 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 "2010.05.05" }, value ivec { 1, 4, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "30", "1 -0.38", "10 0.03", "11 0.13", "12 -0.18", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.62", "17 0.62", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.5", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.37", "29 0.37", "3 -0.57", "30 0.15", "4 -0.52", "5 -0.52", "6 -0.49", "7 -0.49", "8 0.91", "9 0.03" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 34, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 6 7 10 16 17 21 rings", "6 9 11 14 18 19 20 rings" } } }, count { heavy-atom 21, 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 5 } } }