PC-Compounds ::= { { id { id cid 68737963 }, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, element { o, o, o, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30 }, aid2 { 12, 22, 29, 30, 8, 9, 12, 10, 11, 13, 13, 19, 22, 26, 50, 10, 31, 32, 11, 33, 34, 35, 36, 37, 38, 14, 15, 16, 39, 40, 17, 41, 20, 21, 18, 42, 19, 22, 43, 23, 44, 24, 45, 25, 46, 25, 47, 28, 27, 48, 49, 29, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, order { double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -47306, 10, -4 }, { 62164, 10, -4 }, { 90281, 10, -4 }, { -27018, 10, -4 }, { 1664, 10, -4 }, { 23377, 10, -4 }, { 63724, 10, -4 }, { -1919, 10, -3 }, { -19467, 10, -4 }, { -6559, 10, -4 }, { -4912, 10, -4 }, { -40928, 10, -4 }, { 15409, 10, -4 }, { -48266, 10, -4 }, { 20052, 10, -4 }, { -63006, 10, -4 }, { 33751, 10, -4 }, { 4227, 10, -3 }, { 36635, 10, -4 }, { -68838, 10, -4 }, { -70919, 10, -4 }, { 56623, 10, -4 }, { -82582, 10, -4 }, { -84663, 10, -4 }, { -90494, 10, -4 }, { 77985, 10, -4 }, { 85922, 10, -4 }, { -105193, 10, -4 }, { 82294, 10, -4 }, { 87191, 10, -4 }, { -1659, 10, -3 }, { -25312, 10, -4 }, { -19925, 10, -4 }, { -24213, 10, -4 }, { -1074, 10, -4 }, { -9333, 10, -4 }, { 224, 10, -4 }, { -4427, 10, -4 }, { -44812, 10, -4 }, { -46059, 10, -4 }, { 1357, 10, -3 }, { 37599, 10, -4 }, { 42555, 10, -4 }, { -62781, 10, -4 }, { -6649, 10, -3 }, { -87005, 10, -4 }, { -9072, 10, -3 }, { 79911, 10, -4 }, { 81073, 10, -4 }, { 58775, 10, -4 }, { 84302, 10, -4 }, { 96652, 10, -4 }, { -107391, 10, -4 }, { -109083, 10, -4 }, { -110605, 10, -4 }, { 84169, 10, -4 }, { 71716, 10, -4 }, { 93639, 10, -4 }, { 76761, 10, -4 }, { 89085, 10, -4 } }, y { { 3477, 10, -4 }, { 22657, 10, -4 }, { -24495, 10, -4 }, { 1211, 10, -4 }, { 4838, 10, -4 }, { -3589, 10, -4 }, { 4729, 10, -4 }, { 5402, 10, -4 }, { -2065, 10, -4 }, { 12963, 10, -4 }, { -5727, 10, -4 }, { 635, 10, -4 }, { 6907, 10, -4 }, { -3838, 10, -4 }, { 19756, 10, -4 }, { -4398, 10, -4 }, { 21978, 10, -4 }, { 1143, 10, -3 }, { -1047, 10, -4 }, { -16162, 10, -4 }, { 6838, 10, -4 }, { 1343, 10, -3 }, { -16692, 10, -4 }, { 631, 10, -3 }, { -5455, 10, -4 }, { 558, 10, -3 }, { -2747, 10, -4 }, { -6018, 10, -4 }, { -17541, 10, -4 }, { -38364, 10, -4 }, { -3709, 10, -4 }, { 11606, 10, -4 }, { 6789, 10, -4 }, { -10308, 10, -4 }, { 15457, 10, -4 }, { 2231, 10, -3 }, { -7311, 10, -4 }, { -15116, 10, -4 }, { -13806, 10, -4 }, { 3031, 10, -4 }, { 28162, 10, -4 }, { 31999, 10, -4 }, { -9877, 10, -4 }, { -2498, 10, -3 }, { 16066, 10, -4 }, { -25908, 10, -4 }, { 15135, 10, -4 }, { 2144, 10, -4 }, { 16068, 10, -4 }, { -2344, 10, -4 }, { 1017, 10, -4 }, { -1571, 10, -4 }, { -2983, 10, -4 }, { -16134, 10, -4 }, { 599, 10, -4 }, { -21572, 10, -4 }, { -18986, 10, -4 }, { -43194, 10, -4 }, { -39921, 10, -4 }, { -42896, 10, -4 } }, z { { -14443, 10, -4 }, { -4644, 10, -4 }, { -6856, 10, -4 }, { -3342, 10, -4 }, { -1865, 10, -4 }, { 2043, 10, -4 }, { 998, 10, -3 }, { -1494, 10, -3 }, { 8773, 10, -4 }, { -10875, 10, -4 }, { 5866, 10, -4 }, { -4278, 10, -4 }, { -979, 10, -4 }, { 8126, 10, -4 }, { -3285, 10, -4 }, { 5609, 10, -4 }, { -2437, 10, -4 }, { 65, 10, -3 }, { 278, 10, -3 }, { 902, 10, -4 }, { 7999, 10, -4 }, { 161, 10, -3 }, { -1416, 10, -4 }, { 5682, 10, -4 }, { 973, 10, -4 }, { 12162, 10, -4 }, { 2181, 10, -4 }, { -1498, 10, -4 }, { 2625, 10, -4 }, { -7106, 10, -4 }, { -20469, 10, -4 }, { -21572, 10, -4 }, { 15232, 10, -4 }, { 14149, 10, -4 }, { -20042, 10, -4 }, { -5848, 10, -4 }, { 15427, 10, -4 }, { 218, 10, -4 }, { 11081, 10, -4 }, { 16378, 10, -4 }, { -5503, 10, -4 }, { -413, 10, -3 }, { 4948, 10, -4 }, { -1019, 10, -4 }, { 11651, 10, -4 }, { -5104, 10, -4 }, { 7562, 10, -4 }, { 22381, 10, -4 }, { 11508, 10, -4 }, { 15309, 10, -4 }, { -8, 10, -1 }, { 4131, 10, -4 }, { -11781, 10, -4 }, { 83, 10, -4 }, { 5351, 10, -4 }, { 12646, 10, -4 }, { 152, 10, -4 }, { -14497, 10, -4 }, { -1003, 10, -3 }, { 2673, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0418DBAB00000001" }, { 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 { 857328, 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 { "10 15 16558752330461354477", "10076449 9 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46 17418088837373766824", "21057603 308 12397171141188949358", "21095086 128 18411980282404570423", "21130935 74 18271522121790361530", "21150785 3 9223236247775679913", "21267235 1 18186237329782166628", "21362267 20 18271243950093128895", "21362267 313 17775012245388350368", "22224240 67 18260827142169387315", "22899556 105 17973445400802943234", "232437 2 18408886256963577267", "246663 6 17458061573093931504", "249057 3 12612753540706024777", "335352 9 17967816080722484168", "353859 58 17830734258805998650", "4625314 4 18187364376254970501", "5470011 282 12757147970375669184", "57828716 16 17203333252549431514", "6201320 215 17416972734114013441" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57985, 10, -2 }, { 3677, 10, -2 }, { 232, 10, -2 }, { 102, 10, -2 }, { 807, 10, -2 }, { 171, 10, -2 }, { -1, 10, -1 }, { 2118, 10, -2 }, { 317, 10, -2 }, { -747, 10, -2 }, { -65, 10, -2 }, { 1, 10, -2 }, { -8, 10, -2 }, { 108, 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 { 1211762, 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 { 3266, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 52, 58, 29, 57, 40, 33, 37, 56, 13, 31, 48, 42, 4, 25, 6, 34, 35, 26, 16, 49, 43, 45, 18, 47, 14, 30, 51, 22, 38, 44, 46, 20, 3, 50, 39, 5, 36, 19, 24, 11, 41, 8, 28, 15, 9, 12, 54, 55, 21, 27, 17, 7, 32, 53, 2, 23, 10 } } } } }, 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 { "37", "1 -0.57", "10 0.37", "11 0.37", "12 0.57", "13 0.41", "14 0.2", "15 -0.15", "16 -0.14", "17 -0.15", "18 0.09", "19 0.16", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.54", "23 -0.15", "24 -0.15", "25 -0.14", "26 0.3", "28 0.14", "29 0.28", "3 -0.56", "30 0.28", "4 -0.66", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.84", "50 0.37", "6 -0.62", "7 -0.73", "8 0.3", "9 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 { 112, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 7 donor", "3 5 6 13 cation", "6 16 20 21 23 24 25 rings", "6 4 5 8 9 10 11 rings", "6 6 13 15 17 18 19 rings" } } }, count { heavy-atom 30, 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 2 } } }