PC-Compounds ::= { { id { id cid 54682197 }, 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 }, element { o, o, o, o, o, o, n, c, 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, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 14, 15, 15, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31 }, aid2 { 16, 18, 17, 19, 12, 41, 13, 42, 16, 17, 11, 28, 9, 10, 11, 32, 12, 16, 13, 17, 20, 14, 15, 18, 21, 19, 22, 23, 24, 25, 33, 26, 34, 27, 35, 29, 36, 30, 37, 31, 38, 29, 39, 30, 40, 31, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, 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, 43, 44, 45, 46 }, conformers { { x { { -3331, 10, -3 }, { 26996, 10, -4 }, { -9155, 10, -4 }, { 16814, 10, -4 }, { -18172, 10, -4 }, { 9488, 10, -4 }, { -9592, 10, -4 }, { -12, 10, -4 }, { -12701, 10, -4 }, { 12137, 10, -4 }, { 582, 10, -4 }, { -16491, 10, -4 }, { 1943, 10, -3 }, { -29161, 10, -4 }, { 31102, 10, -4 }, { -21368, 10, -4 }, { 15889, 10, -4 }, { -37229, 10, -4 }, { 34545, 10, -4 }, { 11264, 10, -4 }, { -3365, 10, -3 }, { 39053, 10, -4 }, { -49446, 10, -4 }, { 45504, 10, -4 }, { 1152, 10, -3 }, { -45874, 10, -4 }, { 50074, 10, -4 }, { -9, 10, -1 }, { -53763, 10, -4 }, { 53292, 10, -4 }, { 1233, 10, -4 }, { 174, 10, -4 }, { 19218, 10, -4 }, { -27772, 10, -4 }, { 36904, 10, -4 }, { -55554, 10, -4 }, { 47973, 10, -4 }, { 19708, 10, -4 }, { -49226, 10, -4 }, { 56125, 10, -4 }, { -221, 10, -3 }, { 25194, 10, -4 }, { -17258, 10, -4 }, { -63244, 10, -4 }, { 61848, 10, -4 }, { 1224, 10, -4 } }, y { { -7938, 10, -4 }, { -16683, 10, -4 }, { 477, 10, -4 }, { 9927, 10, -4 }, { 1845, 10, -4 }, { -9365, 10, -4 }, { 25926, 10, -4 }, { 9105, 10, -4 }, { 1799, 10, -4 }, { 865, 10, -4 }, { 22751, 10, -4 }, { -1861, 10, -4 }, { 1461, 10, -4 }, { -8864, 10, -4 }, { -7186, 10, -4 }, { -1299, 10, -4 }, { -8624, 10, -4 }, { -11699, 10, -4 }, { -16043, 10, -4 }, { 31139, 10, -4 }, { -12897, 10, -4 }, { -7042, 10, -4 }, { -18328, 10, -4 }, { -24624, 10, -4 }, { 43587, 10, -4 }, { -19548, 10, -4 }, { -15582, 10, -4 }, { 38108, 10, -4 }, { -22257, 10, -4 }, { -24364, 10, -4 }, { 47214, 10, -4 }, { 11668, 10, -4 }, { 28326, 10, -4 }, { -10955, 10, -4 }, { -52, 10, -3 }, { -20419, 10, -4 }, { -31447, 10, -4 }, { 50457, 10, -4 }, { -22612, 10, -4 }, { -1539, 10, -3 }, { 6946, 10, -4 }, { 13616, 10, -4 }, { 40449, 10, -4 }, { -27422, 10, -4 }, { -30982, 10, -4 }, { 56866, 10, -4 } }, z { { -16122, 10, -4 }, { -16115, 10, -4 }, { 17001, 10, -4 }, { 1454, 10, -3 }, { -29999, 10, -4 }, { -2866, 10, -3 }, { 4568, 10, -4 }, { -1031, 10, -3 }, { -683, 10, -3 }, { -7327, 10, -4 }, { -3749, 10, -4 }, { 5565, 10, -4 }, { 3979, 10, -4 }, { 7798, 10, -4 }, { 5868, 10, -4 }, { -18574, 10, -4 }, { -18215, 10, -4 }, { -3164, 10, -4 }, { -4282, 10, -4 }, { -6495, 10, -4 }, { 20451, 10, -4 }, { 17411, 10, -4 }, { -1908, 10, -4 }, { -3281, 10, -4 }, { -306, 10, -4 }, { 21891, 10, -4 }, { 18581, 10, -4 }, { 104, 10, -2 }, { 10721, 10, -4 }, { 8245, 10, -4 }, { 8319, 10, -4 }, { -20981, 10, -4 }, { -13315, 10, -4 }, { 2939, 10, -3 }, { 25829, 10, -4 }, { -10638, 10, -4 }, { -11359, 10, -4 }, { -2215, 10, -4 }, { 3176, 10, -3 }, { 27602, 10, -4 }, { 15141, 10, -4 }, { 1778, 10, -3 }, { 17036, 10, -4 }, { 11879, 10, -4 }, { 9194, 10, -4 }, { 13251, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342625500000005" }, { 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 { 1153172, 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 { 50806, 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 { "10074138 170 18051413963737314665", "11578080 2 17676206909391654389", "11582403 64 15665822573266134533", "11763715 3 18117017519647534348", "12293681 4 18266734689196812277", "12363563 72 18408326574884396650", "12422481 6 17632019649951996619", "12553582 1 18343309183963973710", "12633257 1 18270691990422116191", "12788726 201 18047781245896168200", "131258 38 17248415591124361899", "13140716 1 18339925909302477464", "133893 2 17982149417070385077", "13533116 47 18118412980476750043", "13782708 43 18042129929057493075", "13965767 371 16772968999136554487", "14068700 675 17895194377042940474", "14341114 328 15769766996478140978", "14840074 17 18059003025437338384", "14955137 171 18126290976620244244", "15219462 58 17904165215252143506", "1813 80 18272943729620397255", "18681886 176 16197372647994000509", "19304671 126 17468422310919394013", "19315092 285 16951103124911336072", "20600515 1 17896859011840822404", "20739085 24 18060143184149923908", "21033648 29 17059510521465033019", "21049683 118 16901829378194873792", "21120745 212 18265630805339892532", "21304303 282 17469576547971324292", "21344244 78 17916880113770701643", "21796203 349 18192458422021771602", "23419403 2 17970324100583388724", "23559900 14 17241040028718654999", "244849 19 17898263212848623557", "3187 122 18270963431827299756", "3380486 145 17488727991732621704", "394222 165 17484540175676042785", "4058900 60 17615151187689129153", "437815 12 18333445443998280707", "463206 1 18113900493808313419", "469060 322 17843370021722562470", "484985 159 17898849041602577482", "513202 73 18128259978570615646", "6004065 56 18340194297962178119", "6086070 43 18336249194934124415", "613672 6 18410847746388757267", "6669772 16 17832157382932523932", "7288768 16 16615330196255191129", "81228 2 18123747548036712876", "9841814 1 18267323077913934239", "9981440 41 16909998805750293166" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59777, 10, -2 }, { 95, 10, -1 }, { 457, 10, -2 }, { 231, 10, -2 }, { 77, 10, -2 }, { 766, 10, -2 }, { 89, 10, -2 }, { -1342, 10, -2 }, { -421, 10, -2 }, { -134, 10, -2 }, { -168, 10, -2 }, { 58, 10, -2 }, { -8, 10, -1 }, { 57, 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 { 1355565, 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 { 3056, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 16, 24, 19, 18, 21, 13, 22, 17, 10, 9, 20, 12, 15, 11, 14, 8, 23, 6, 7, 2, 1, 4, 3 } } } } }, 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 { "45", "1 -0.23", "10 -0.12", "11 0.17", "12 0.05", "13 0.05", "14 0.03", "15 0.03", "16 0.71", "17 0.71", "18 0.08", "19 0.08", "2 -0.23", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.16", "29 -0.15", "3 -0.53", "30 -0.15", "31 -0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.53", "40 0.15", "41 0.45", "42 0.45", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 -0.57", "7 -0.62", "8 0.42", "9 -0.12" } }, { 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 { 3, 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 { "10", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "6 1 9 12 14 16 18 rings", "6 14 18 21 23 26 29 rings", "6 15 19 22 24 27 30 rings", "6 2 10 13 15 17 19 rings", "6 7 11 20 25 28 31 rings" } } }, count { heavy-atom 31, 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 15 } } }