PC-Compounds ::= { { id { id cid 49783220 }, 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 { cl, o, o, n, n, n, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21 }, aid2 { 19, 12, 14, 10, 11, 12, 7, 14, 31, 14, 16, 37, 8, 9, 22, 10, 23, 24, 11, 25, 26, 27, 28, 29, 30, 13, 15, 32, 33, 34, 35, 36, 17, 18, 19, 38, 20, 39, 21, 21, 40, 41 }, order { single, double, 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, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -6519, 10, -3 }, { 58359, 10, -4 }, { -12725, 10, -4 }, { 37225, 10, -4 }, { 201, 10, -3 }, { -20013, 10, -4 }, { 13774, 10, -4 }, { 20702, 10, -4 }, { 23498, 10, -4 }, { 28078, 10, -4 }, { 30902, 10, -4 }, { 50871, 10, -4 }, { 56553, 10, -4 }, { -10608, 10, -4 }, { 71269, 10, -4 }, { -33829, 10, -4 }, { -41768, 10, -4 }, { -39511, 10, -4 }, { -55391, 10, -4 }, { -53133, 10, -4 }, { -61073, 10, -4 }, { 10423, 10, -4 }, { 27989, 10, -4 }, { 13483, 10, -4 }, { 1821, 10, -3 }, { 30902, 10, -4 }, { 33278, 10, -4 }, { 20988, 10, -4 }, { 24009, 10, -4 }, { 3834, 10, -3 }, { 305, 10, -3 }, { 55179, 10, -4 }, { 51328, 10, -4 }, { 76895, 10, -4 }, { 75414, 10, -4 }, { 73043, 10, -4 }, { -16597, 10, -4 }, { -37324, 10, -4 }, { -34033, 10, -4 }, { -57571, 10, -4 }, { -71674, 10, -4 } }, y { { 25573, 10, -4 }, { 8327, 10, -4 }, { -20332, 10, -4 }, { 3645, 10, -4 }, { -4646, 10, -4 }, { 12, 10, -2 }, { -13021, 10, -4 }, { -12095, 10, -4 }, { -9579, 10, -4 }, { 1171, 10, -4 }, { 3568, 10, -4 }, { 6278, 10, -4 }, { 6543, 10, -4 }, { -9024, 10, -4 }, { 9859, 10, -4 }, { 812, 10, -4 }, { 12071, 10, -4 }, { -10837, 10, -4 }, { 11681, 10, -4 }, { -11227, 10, -4 }, { 33, 10, -4 }, { -23371, 10, -4 }, { -2027, 10, -3 }, { -13452, 10, -4 }, { -9092, 10, -4 }, { -17644, 10, -4 }, { 1044, 10, -4 }, { 9528, 10, -4 }, { 1208, 10, -3 }, { 5097, 10, -4 }, { 507, 10, -3 }, { -3271, 10, -4 }, { 14139, 10, -4 }, { 2392, 10, -4 }, { 10108, 10, -4 }, { 19658, 10, -4 }, { 1002, 10, -3 }, { 21152, 10, -4 }, { -19943, 10, -4 }, { -20291, 10, -4 }, { -417, 10, -4 } }, z { { 2369, 10, -4 }, { 9777, 10, -4 }, { -2375, 10, -4 }, { 1335, 10, -4 }, { 6058, 10, -4 }, { 3481, 10, -4 }, { 5638, 10, -4 }, { -8008, 10, -4 }, { 16989, 10, -4 }, { -9872, 10, -4 }, { 14535, 10, -4 }, { 188, 10, -4 }, { -13778, 10, -4 }, { 1936, 10, -4 }, { -13291, 10, -4 }, { 475, 10, -4 }, { 2659, 10, -4 }, { -4682, 10, -4 }, { -314, 10, -4 }, { -7653, 10, -4 }, { -5468, 10, -4 }, { 7059, 10, -4 }, { -8783, 10, -4 }, { -16146, 10, -4 }, { 26581, 10, -4 }, { 17793, 10, -4 }, { -19465, 10, -4 }, { -10179, 10, -4 }, { 14917, 10, -4 }, { 22419, 10, -4 }, { 881, 10, -3 }, { -18431, 10, -4 }, { -19684, 10, -4 }, { -758, 10, -3 }, { -23422, 10, -4 }, { -8726, 10, -4 }, { 7215, 10, -4 }, { 6679, 10, -4 }, { -6644, 10, -4 }, { -11669, 10, -4 }, { -7831, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7A1B400000001" }, { 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 { 414735, 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 { 35573, 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 13623530195185680988", "10554248 39 18121760761286074527", "106641 1 9079111130373427678", "10670039 82 18202006486476429616", "10912923 1 18114169823054509499", "11089746 13 18187926218038316116", "11724838 91 16950288442170766139", "12236239 1 18113896065548505907", "12390115 104 18060423474575465137", "12555020 224 13973959909539604621", "12596602 18 16805324383757764625", "12670543 26 17703795807979123334", "12730499 353 17632297895245598286", "13631057 29 17532658034803709987", "13668630 136 14117512147720132741", "13862211 1 11455891351754422748", "14251751 18 10665228150737529909", "14251752 14 17561083588008028566", "14251764 18 17967252010020059933", "14341114 176 14490468686626605780", "14528608 73 18413102883570658545", "15183329 4 17561090176677692882", "15188451 53 7853563596643324649", "15348495 7 13407086932515469756", "15475509 35 11098390653081365088", "1577012 14 18260266347872849424", "15961568 22 18334016064357429605", "19427546 20 18411130347949127135", "19784866 140 15482676775139822666", "19784866 240 12823302303336843306", "200 152 13830138303505061842", "20281389 69 18114176445667284636", "20526848 3 18113624490719429996", "20567600 247 12535350069209491228", "21267235 1 9367339367172684565", "21637258 2 11815898933651891930", "22061861 79 15841550773344272813", "221357 26 16415480445643559576", "22224240 67 14779546829187874216", "22289505 5 17632292354763848600", "2297311 6 17632859742061817809", "23035841 295 11383835969545427205", "23081809 10 18334005094978955907", "23559900 14 15123214581127131995", "26918003 58 13045940196874234975", "2767999 5 18113334227996720236", "2838139 119 18334860549522319172", "29717793 49 14405191668356210120", "300161 21 18261105249881246623", "3009799 131 16917068872155241090", "312425 54 11747206940422539269", "3472631 163 18188779460916050292", "34797466 226 17489586809614945225", "3545911 37 18060419127562301891", "4073 2 18114188544210804571", "4325135 7 18412823612534747735", "445580 37 18272939297626033233", "5104073 3 14057545818317163469", "542803 24 18260264157218066859", "543368 44 18260267447954300061", "59682541 52 17131838616843453164", "59755656 520 18261387870934516543" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40736, 10, -2 }, { 1903, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { 111, 10, -2 }, { 32, 10, -2 }, { 15, 10, -2 }, { 1115, 10, -2 }, { -463, 10, -2 }, { -229, 10, -2 }, { 0, 10, 0 }, { 185, 10, -2 }, { -3, 10, -2 }, { -137, 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 { 830314, 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 { 2352, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 52, 23, 73, 69, 67, 27, 74, 80, 46, 8, 70, 55, 71, 18, 64, 41, 53, 58, 68, 47, 12, 83, 20, 49, 79, 76, 78, 59, 56, 45, 30, 28, 31, 13, 66, 57, 36, 75, 19, 16, 72, 43, 21, 82, 63, 35, 48, 17, 14, 81, 25, 50, 7, 84, 40, 15, 22, 24, 38, 54, 39, 33, 9, 32, 10, 51, 42, 5, 3, 60, 11, 65, 29, 26, 34, 44, 77, 6, 2, 61, 37, 4, 62 } } } } }, 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 { "24", "1 -0.18", "10 0.3", "11 0.3", "12 0.57", "13 0.06", "14 0.69", "16 0.12", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.57", "20 -0.15", "21 -0.15", "3 -0.57", "31 0.37", "37 0.37", "38 0.15", "39 0.15", "4 -0.66", "40 0.15", "41 0.15", "5 -0.73", "6 -0.55", "7 0.3" } }, { 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 { 72, 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 { "7", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 donor", "6 16 17 18 19 20 21 rings", "6 4 7 8 9 10 11 rings" } } }, count { heavy-atom 21, 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 } } }