PC-Compounds ::= { { id { id cid 16745787 }, 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, 43, 44, 45, 46, 47 }, element { cl, s, f, f, f, o, n, n, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 18, 19, 20, 22, 22, 23, 24, 24, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 32, 21, 23, 27, 27, 27, 17, 11, 17, 35, 13, 21, 21, 26, 43, 12, 13, 15, 12, 16, 33, 23, 17, 20, 22, 19, 34, 19, 36, 20, 24, 27, 37, 38, 25, 39, 40, 25, 41, 42, 28, 29, 30, 44, 31, 45, 32, 46, 32, 47 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, 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, 42, 43, 44, 45, 46, 47 }, conformers { { x { { -36621, 10, -4 }, { -53489, 10, -4 }, { 76222, 10, -4 }, { 69101, 10, -4 }, { 62238, 10, -4 }, { 7491, 10, -4 }, { 18706, 10, -4 }, { -32992, 10, -4 }, { -53116, 10, -4 }, { -15214, 10, -4 }, { 8353, 10, -4 }, { -4869, 10, -4 }, { -28829, 10, -4 }, { 30654, 10, -4 }, { -12337, 10, -4 }, { 1123, 10, -3 }, { 17752, 10, -4 }, { 53519, 10, -4 }, { 885, 10, -4 }, { 4142, 10, -3 }, { -45812, 10, -4 }, { 31988, 10, -4 }, { -38519, 10, -4 }, { 54853, 10, -4 }, { 44088, 10, -4 }, { -49172, 10, -4 }, { 65038, 10, -4 }, { -57894, 10, -4 }, { -36568, 10, -4 }, { -54011, 10, -4 }, { -32685, 10, -4 }, { -41408, 10, -4 }, { -7638, 10, -4 }, { -20129, 10, -4 }, { 27969, 10, -4 }, { 21485, 10, -4 }, { 3126, 10, -4 }, { 4063, 10, -3 }, { 23738, 10, -4 }, { -37797, 10, -4 }, { 64198, 10, -4 }, { 45132, 10, -4 }, { -63205, 10, -4 }, { -67736, 10, -4 }, { -29644, 10, -4 }, { -6091, 10, -3 }, { -22853, 10, -4 } }, y { { -55886, 10, -4 }, { 25917, 10, -4 }, { -13394, 10, -4 }, { 7068, 10, -4 }, { -7531, 10, -4 }, { -4712, 10, -4 }, { 14367, 10, -4 }, { 11772, 10, -4 }, { -342, 10, -4 }, { 28702, 10, -4 }, { 23386, 10, -4 }, { 19679, 10, -4 }, { 24895, 10, -4 }, { -599, 10, -3 }, { 41432, 10, -4 }, { 36116, 10, -4 }, { 1275, 10, -4 }, { -9478, 10, -4 }, { 45139, 10, -4 }, { -2651, 10, -4 }, { 11125, 10, -4 }, { -16156, 10, -4 }, { 34001, 10, -4 }, { -19643, 10, -4 }, { -22982, 10, -4 }, { -13636, 10, -4 }, { -5905, 10, -4 }, { -22126, 10, -4 }, { -18212, 10, -4 }, { -3519, 10, -3 }, { -31275, 10, -4 }, { -39766, 10, -4 }, { 9979, 10, -4 }, { 48677, 10, -4 }, { 18174, 10, -4 }, { 3914, 10, -3 }, { 55035, 10, -4 }, { 4955, 10, -4 }, { -18874, 10, -4 }, { 44663, 10, -4 }, { -25072, 10, -4 }, { -30889, 10, -4 }, { 6, 10, -2 }, { -18674, 10, -4 }, { -1192, 10, -3 }, { -41694, 10, -4 }, { -34721, 10, -4 } }, z { { 9573, 10, -4 }, { -7249, 10, -4 }, { 5791, 10, -4 }, { 6794, 10, -4 }, { 21376, 10, -4 }, { -9357, 10, -4 }, { -1416, 10, -4 }, { -316, 10, -4 }, { -3019, 10, -4 }, { 109, 10, -3 }, { 1064, 10, -4 }, { -1383, 10, -4 }, { -1432, 10, -4 }, { -7634, 10, -4 }, { 6015, 10, -4 }, { 5989, 10, -4 }, { -6316, 10, -4 }, { -658, 10, -4 }, { 8464, 10, -4 }, { 582, 10, -4 }, { -3154, 10, -4 }, { -17092, 10, -4 }, { -5092, 10, -4 }, { -10116, 10, -4 }, { -18334, 10, -4 }, { -15, 10, -4 }, { 8118, 10, -4 }, { 6798, 10, -4 }, { -386, 10, -3 }, { 9764, 10, -4 }, { -892, 10, -4 }, { 5918, 10, -4 }, { -5267, 10, -4 }, { 8237, 10, -4 }, { 303, 10, -4 }, { 7955, 10, -4 }, { 12338, 10, -4 }, { 8298, 10, -4 }, { -23624, 10, -4 }, { -6739, 10, -4 }, { -11237, 10, -4 }, { -25707, 10, -4 }, { -3942, 10, -4 }, { 9859, 10, -4 }, { -938, 10, -3 }, { 1508, 10, -3 }, { -3993, 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 "00FF853B00000002" }, { 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 { 913084, 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 { 40597, 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 { "10169797 241 18129110102869199124", "10290309 65 17830456073287302629", "10462674 296 17769359849321030142", "10571361 74 18044647603793304074", "10838868 158 17972325284844489114", "11135609 12 18412265064406112793", "11136131 41 17617367824436510416", "11409948 41 17480852457650848295", "11488393 25 18121792878408416353", "11756154 5 18410572877730559149", "11828042 200 17469620949944019462", "11828532 37 17971763426652440083", "11963148 33 17904760333993412426", "11973864 47 18270388530536440096", "12202916 173 18201429217776647173", "12712778 12 18408043992096092375", "14394314 77 18268149760798961961", "14461889 52 18129932383327611306", "14659021 117 18410570648352908745", "14725015 67 18336545036392382723", "14866123 147 18411710868545223377", "15274700 256 18335136541070478610", "15320467 1 17257093662851713095", "15351339 4 18188201006010092275", "15510800 12 18339916108840599167", "17138139 8 17894628158423741746", "17492 89 18193555808230975033", "17627616 140 17969781878712298603", "17909252 39 18123200262092536713", "19611394 137 18342454829770930408", "20501277 246 17846206774749298434", "20567600 70 18410291440991881376", "21458453 9 18201991158349865808", "21792965 2 18191571155220019472", "22440779 20 15692428306384426020", "23428019 142 17313110769319264739", "23559900 14 18341603803023344889", "23572383 38 18272091543637038526", "2747138 104 18272931601503438504", "32027 91 18267302217959215673", "3383291 50 18410578349898462401", "4073 2 18342176605620206388", "4280585 95 18408879629444346265", "437795 163 18263085577887451644", "437795 96 18343581854221252367", "4394409 98 17971189236653178045", "4435113 14 17845382050512529374", "4461854 278 16320640219412263835", "4616759 239 17916012478442014336", "49967989 163 18334872610128434166", "50080093 196 16684003497602788311", "5372103 7 13181918922307613299", "613672 6 18343299245425280175", "6371380 46 18340202982945492525", "6695519 79 16773499015813785790", "9961470 85 17977658710956448995" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62163, 10, -2 }, { 1754, 10, -2 }, { 707, 10, -2 }, { 121, 10, -2 }, { 2122, 10, -2 }, { 95, 10, -2 }, { 2, 10, -2 }, { 148, 10, -1 }, { -272, 10, -2 }, { -1119, 10, -2 }, { -198, 10, -2 }, { 148, 10, -2 }, { 59, 10, -2 }, { 321, 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 { 1348541, 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 { 3451, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 105, 26, 107, 149, 99, 45, 4, 84, 108, 136, 72, 12, 50, 40, 22, 112, 90, 115, 134, 89, 67, 7, 59, 27, 37, 114, 80, 16, 103, 144, 86, 95, 18, 38, 11, 100, 126, 92, 147, 10, 42, 120, 31, 104, 135, 51, 21, 82, 132, 8, 54, 146, 91, 6, 142, 98, 116, 55, 83, 64, 28, 25, 32, 85, 150, 148, 5, 78, 111, 66, 34, 145, 151, 14, 1, 48, 109, 75, 137, 88, 113, 127, 124, 94, 143, 123, 96, 29, 41, 118, 46, 47, 68, 77, 53, 61, 139, 71, 43, 13, 63, 33, 69, 30, 56, 24, 36, 35, 141, 20, 117, 102, 74, 52, 58, 119, 19, 49, 39, 128, 101, 23, 17, 125, 122, 60, 62, 73, 138, 70, 79, 57, 81, 3, 130, 97, 110, 106, 9, 140, 133, 15, 65, 76, 129, 93, 87, 131, 44, 121 } } } } }, 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 { "47", "1 -0.18", "10 0.05", "11 0.12", "12 -0.15", "13 0.17", "14 0.09", "15 -0.15", "16 -0.15", "17 0.54", "18 -0.14", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.46", "22 -0.15", "23 -0.11", "24 -0.15", "25 -0.15", "26 0.1", "27 1.16", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 0.18", "33 0.15", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "43 0.4", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.34", "6 -0.57", "7 -0.55", "8 -0.57", "9 -0.58" } }, { 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 { 7, 10, 0 } }, { 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 { "8", "1 6 acceptor", "1 7 donor", "1 9 donor", "3 8 9 21 cation", "5 2 8 13 21 23 rings", "6 10 11 12 15 16 19 rings", "6 14 18 20 22 24 25 rings", "6 26 28 29 30 31 32 rings" } } }, count { heavy-atom 32, 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 4 } } }