PC-Compounds ::= { { id { id cid 71117778 }, 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 }, element { 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, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 8, 4, 6, 8, 5, 7, 10, 5, 23, 24, 25, 26, 9, 27, 28, 8, 11, 12, 29, 30, 13, 31, 13, 32, 14, 33, 34, 15, 35, 36, 37, 16, 17, 18, 19, 20, 38, 21, 39, 22, 40, 22, 41, 42 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, triple, single, double, single, single, single, double, 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, 38, 39, 40, 41, 42 }, conformers { { x { { -28944, 10, -4 }, { -37672, 10, -4 }, { -11556, 10, -4 }, { -3525, 10, -3 }, { -22279, 10, -4 }, { -51531, 10, -4 }, { -13935, 10, -4 }, { -27189, 10, -4 }, { -57692, 10, -4 }, { 1739, 10, -4 }, { -1618, 10, -4 }, { -72356, 10, -4 }, { 8225, 10, -4 }, { -78397, 10, -4 }, { 22269, 10, -4 }, { 34126, 10, -4 }, { 48242, 10, -4 }, { 55196, 10, -4 }, { 55056, 10, -4 }, { 68964, 10, -4 }, { 68823, 10, -4 }, { 75777, 10, -4 }, { -34854, 10, -4 }, { -43642, 10, -4 }, { -19544, 10, -4 }, { -23121, 10, -4 }, { -5201, 10, -3 }, { -57185, 10, -4 }, { -51904, 10, -4 }, { -56968, 10, -4 }, { 5477, 10, -4 }, { 5, 10, -3 }, { -78132, 10, -4 }, { -73155, 10, -4 }, { -73011, 10, -4 }, { -88863, 10, -4 }, { -78052, 10, -4 }, { 50027, 10, -4 }, { 49776, 10, -4 }, { 7438, 10, -3 }, { 74129, 10, -4 }, { 86496, 10, -4 } }, y { { -17101, 10, -4 }, { 3679, 10, -4 }, { 13402, 10, -4 }, { 16685, 10, -4 }, { 23129, 10, -4 }, { -458, 10, -4 }, { 22, 10, -4 }, { -5456, 10, -4 }, { -5166, 10, -4 }, { 15805, 10, -4 }, { -625, 10, -3 }, { -9269, 10, -4 }, { 3684, 10, -4 }, { -13338, 10, -4 }, { 1791, 10, -4 }, { 194, 10, -4 }, { -1706, 10, -4 }, { 4531, 10, -4 }, { -9795, 10, -4 }, { 2678, 10, -4 }, { -11648, 10, -4 }, { -5411, 10, -4 }, { 14882, 10, -4 }, { 23413, 10, -4 }, { 31608, 10, -4 }, { 26527, 10, -4 }, { -8597, 10, -4 }, { 7946, 10, -4 }, { -1361, 10, -3 }, { 2837, 10, -4 }, { 25811, 10, -4 }, { -16862, 10, -4 }, { -934, 10, -4 }, { -17624, 10, -4 }, { -21837, 10, -4 }, { -16259, 10, -4 }, { -5059, 10, -4 }, { 10867, 10, -4 }, { -14724, 10, -4 }, { 7533, 10, -4 }, { -17947, 10, -4 }, { -6855, 10, -4 } }, z { { 1066, 10, -3 }, { 489, 10, -3 }, { 2936, 10, -4 }, { -1504, 10, -4 }, { 3217, 10, -4 }, { 643, 10, -3 }, { 4943, 10, -4 }, { 7114, 10, -4 }, { -6703, 10, -4 }, { 1174, 10, -4 }, { 4603, 10, -4 }, { -5181, 10, -4 }, { 2161, 10, -4 }, { -18531, 10, -4 }, { 859, 10, -4 }, { -237, 10, -4 }, { -154, 10, -3 }, { -11899, 10, -4 }, { 7554, 10, -4 }, { -13165, 10, -4 }, { 6289, 10, -4 }, { -4071, 10, -4 }, { -12315, 10, -4 }, { 56, 10, -3 }, { -3139, 10, -4 }, { 13601, 10, -4 }, { 13758, 10, -4 }, { 10616, 10, -4 }, { -10653, 10, -4 }, { -14173, 10, -4 }, { -565, 10, -4 }, { 5905, 10, -4 }, { -1019, 10, -4 }, { 1869, 10, -4 }, { -22843, 10, -4 }, { -17219, 10, -4 }, { -25684, 10, -4 }, { -19066, 10, -4 }, { 15683, 10, -4 }, { -21231, 10, -4 }, { 13369, 10, -4 }, { -5055, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043D2BD200000002" }, { 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 { 251109, 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 { 30547, 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 { "10595046 47 18186807946647648688", "11315181 36 17676778629430435881", "11524674 6 16486974003101600487", "12107183 9 17248638461879115784", "12236239 1 17676775297168719472", "125118 31 12612761224566502974", "12516196 113 17489871527233871040", "13288520 33 18412827984590012633", "13533116 47 18113616743199691618", "13668630 136 17132120130248061438", "13673619 4 17775001306349461513", "13685833 64 16773798099670502714", "13862211 1 18413106164973119545", "13885169 127 16988849350455322257", "13914758 101 16298381336119654932", "14251752 14 17167576085724365578", "14251764 18 18409452479128053834", "14251764 46 17894349978040406594", "14729087 3 13045938010873057663", "15048467 5 12107781909137981717", "15183329 4 17167857547789800616", "155225 1 12613021779438107247", "15690457 1 17918269865776120198", "15706992 2 13334734575947917759", "15716309 27 14692569927064431407", "18006028 8 18342176673944252105", "19489759 90 18409170978582207352", "2026 5 17844259419836370878", "21150785 3 17967531280945246862", "21236236 1 18336550421579673889", "21267235 1 18411140273301984779", "21424621 283 12396567504402287045", "21792961 116 17530684312694362123", "22224240 67 16774077375629512262", "23081809 10 18260553277732651104", "23402539 116 18409448055201319844", "23522609 53 18127161677633435640", "23559900 14 18189618409067138552", "23569943 247 16412696366866382902", "23576562 1 17023746878979987607", "246663 6 17489591173022045959", "3009799 131 15357697491622986437", "335352 9 18335139800533865797", "34797466 226 17918001585962290052", "3633792 109 17095798832834058219", "4073 2 17023200361665996458", "4325135 7 18408044000717629894", "54039377 194 18340486790295063255", "5969126 39 18341326730714757717", "59755656 215 18408886221981885762" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43692, 10, -2 }, { 2282, 10, -2 }, { 159, 10, -2 }, { 113, 10, -2 }, { 605, 10, -2 }, { 61, 10, -2 }, { -34, 10, -2 }, { -1066, 10, -2 }, { -859, 10, -2 }, { -178, 10, -2 }, { 6, 10, -2 }, { -39, 10, -2 }, { -31, 10, -2 }, { -154, 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 { 929749, 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 { 2435, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 1, 9, 5, 8, 6, 4, 3, 7 } } } } }, 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 { "26", "1 -0.57", "10 -0.3", "11 -0.15", "13 0.02", "15 -0.02", "16 -0.07", "17 0.07", "18 -0.15", "19 -0.15", "2 -0.66", "20 -0.15", "21 -0.15", "22 -0.15", "3 0.05", "31 0.15", "32 0.15", "38 0.15", "39 0.15", "4 0.3", "40 0.15", "41 0.15", "42 0.15", "5 0.26", "6 0.3", "7 -0.24", "8 0.71" } }, { 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 { 36, 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 { "6", "1 1 acceptor", "1 14 hydrophobe", "1 3 cation", "5 3 7 10 11 13 rings", "6 17 18 19 20 21 22 rings", "6 2 3 4 5 7 8 rings" } } }, count { heavy-atom 22, 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 1 } } }