PC-Compounds ::= { { id { id cid 46505471 }, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, element { s, o, o, o, o, o, n, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 21, 21, 21, 22, 22, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 34, 34, 35, 35, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41 }, aid2 { 20, 19, 24, 33, 37, 36, 38, 33, 12, 13, 14, 15, 16, 20, 17, 18, 22, 19, 20, 23, 24, 30, 62, 15, 42, 43, 17, 44, 45, 18, 46, 47, 48, 49, 19, 21, 50, 51, 52, 53, 54, 24, 55, 56, 57, 58, 59, 25, 26, 27, 60, 28, 61, 29, 63, 29, 64, 33, 31, 32, 34, 65, 35, 66, 36, 67, 36, 68, 40, 69, 70, 39, 71, 72, 41, 73, 74, 75, 76, 77, 78, 79, 80 }, order { double, double, double, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 8, top 19, bottom 21, below 50, parity any, type tetrahedral } }, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, conformers { { x { { 14878, 10, -4 }, { 2267, 10, -4 }, { 13867, 10, -4 }, { -52733, 10, -4 }, { -49318, 10, -4 }, { -44089, 10, -4 }, { 61465, 10, -4 }, { 25185, 10, -4 }, { 90243, 10, -4 }, { 5038, 10, -4 }, { -2635, 10, -4 }, { 48868, 10, -4 }, { 70186, 10, -4 }, { 68302, 10, -4 }, { 37927, 10, -4 }, { 21723, 10, -4 }, { 83401, 10, -4 }, { 81524, 10, -4 }, { 8404, 10, -4 }, { 14962, 10, -4 }, { 20134, 10, -4 }, { 10283, 10, -3 }, { -6998, 10, -4 }, { 10291, 10, -4 }, { -7457, 10, -4 }, { -18298, 10, -4 }, { -19217, 10, -4 }, { -30058, 10, -4 }, { -30518, 10, -4 }, { -14502, 10, -4 }, { -2671, 10, -3 }, { -13994, 10, -4 }, { -42775, 10, -4 }, { -38409, 10, -4 }, { -25693, 10, -4 }, { -379, 10, -2 }, { -6534, 10, -3 }, { -4986, 10, -3 }, { -64337, 10, -4 }, { -74974, 10, -4 }, { -65681, 10, -4 }, { 49935, 10, -4 }, { 45646, 10, -4 }, { 65265, 10, -4 }, { 72201, 10, -4 }, { 70268, 10, -4 }, { 62115, 10, -4 }, { 36761, 10, -4 }, { 40474, 10, -4 }, { 29037, 10, -4 }, { 89755, 10, -4 }, { 8148, 10, -3 }, { 79488, 10, -4 }, { 86491, 10, -4 }, { 16874, 10, -4 }, { 29693, 10, -4 }, { 109484, 10, -4 }, { 108115, 10, -4 }, { 101309, 10, -4 }, { 1237, 10, -4 }, { -18598, 10, -4 }, { -3944, 10, -4 }, { -193, 10, -2 }, { -38646, 10, -4 }, { -27245, 10, -4 }, { -4925, 10, -4 }, { -4789, 10, -3 }, { -24831, 10, -4 }, { -69273, 10, -4 }, { -63974, 10, -4 }, { -44099, 10, -4 }, { -45846, 10, -4 }, { -70375, 10, -4 }, { -68442, 10, -4 }, { -7107, 10, -3 }, { -76281, 10, -4 }, { -84736, 10, -4 }, { -61958, 10, -4 }, { -60063, 10, -4 }, { -76184, 10, -4 } }, y { { -9803, 10, -4 }, { -10981, 10, -4 }, { 27057, 10, -4 }, { -38052, 10, -4 }, { 41979, 10, -4 }, { -49294, 10, -4 }, { -2663, 10, -4 }, { -2866, 10, -4 }, { 97, 10, -4 }, { -12907, 10, -4 }, { 19071, 10, -4 }, { -8104, 10, -4 }, { -13396, 10, -4 }, { 5126, 10, -4 }, { 2452, 10, -4 }, { -1809, 10, -4 }, { -7697, 10, -4 }, { 10822, 10, -4 }, { -9036, 10, -4 }, { -8897, 10, -4 }, { 12514, 10, -4 }, { 5551, 10, -4 }, { -20046, 10, -4 }, { 20483, 10, -4 }, { -28939, 10, -4 }, { -18115, 10, -4 }, { -359, 10, -2 }, { -25076, 10, -4 }, { -3397, 10, -3 }, { 24896, 10, -4 }, { 22397, 10, -4 }, { 33137, 10, -4 }, { -4123, 10, -3 }, { 28136, 10, -4 }, { 38876, 10, -4 }, { 36375, 10, -4 }, { -44582, 10, -4 }, { 44485, 10, -4 }, { 43641, 10, -4 }, { -39799, 10, -4 }, { 46063, 10, -4 }, { -12177, 10, -4 }, { -16527, 10, -4 }, { -18723, 10, -4 }, { -20737, 10, -4 }, { -1047, 10, -4 }, { 13566, 10, -4 }, { 5924, 10, -4 }, { 11268, 10, -4 }, { -7389, 10, -4 }, { -16067, 10, -4 }, { -1537, 10, -4 }, { 18175, 10, -4 }, { 16142, 10, -4 }, { 12616, 10, -4 }, { 17865, 10, -4 }, { -2521, 10, -4 }, { 10975, 10, -4 }, { 12381, 10, -4 }, { -31698, 10, -4 }, { -10932, 10, -4 }, { 13248, 10, -4 }, { -4296, 10, -3 }, { -2317, 10, -3 }, { 15984, 10, -4 }, { 35581, 10, -4 }, { 26148, 10, -4 }, { 45451, 10, -4 }, { -42152, 10, -4 }, { -55421, 10, -4 }, { 37037, 10, -4 }, { 54487, 10, -4 }, { 50943, 10, -4 }, { 33797, 10, -4 }, { -41995, 10, -4 }, { -28943, 10, -4 }, { -44599, 10, -4 }, { 55994, 10, -4 }, { 38605, 10, -4 }, { 45436, 10, -4 } }, z { { -2166, 10, -3 }, { 27489, 10, -4 }, { 3423, 10, -4 }, { 1626, 10, -4 }, { -174, 10, -3 }, { -16507, 10, -4 }, { -64, 10, -2 }, { 2732, 10, -4 }, { -6203, 10, -4 }, { 4154, 10, -4 }, { 18109, 10, -4 }, { -137, 10, -3 }, { -11324, 10, -4 }, { 3998, 10, -4 }, { -1985, 10, -4 }, { 16747, 10, -4 }, { -16593, 10, -4 }, { -1259, 10, -4 }, { 17057, 10, -4 }, { -49, 10, -2 }, { 21564, 10, -4 }, { -11248, 10, -4 }, { 1302, 10, -4 }, { 13141, 10, -4 }, { -9436, 10, -4 }, { 9247, 10, -4 }, { -12226, 10, -4 }, { 6456, 10, -4 }, { -4281, 10, -4 }, { 13059, 10, -4 }, { 19328, 10, -4 }, { 1816, 10, -4 }, { -7203, 10, -4 }, { 14355, 10, -4 }, { -3159, 10, -4 }, { 311, 10, -3 }, { -218, 10, -4 }, { -15777, 10, -4 }, { -20366, 10, -4 }, { 10433, 10, -4 }, { -35292, 10, -4 }, { 8769, 10, -4 }, { -764, 10, -3 }, { -19554, 10, -4 }, { -3404, 10, -4 }, { 12872, 10, -4 }, { 7233, 10, -4 }, { -12305, 10, -4 }, { 3937, 10, -4 }, { 22678, 10, -4 }, { -19733, 10, -4 }, { -25484, 10, -4 }, { -9163, 10, -4 }, { 6946, 10, -4 }, { 32043, 10, -4 }, { 21407, 10, -4 }, { -14505, 10, -4 }, { -333, 10, -3 }, { -19683, 10, -4 }, { -15265, 10, -4 }, { 1737, 10, -3 }, { 26351, 10, -4 }, { -20491, 10, -4 }, { 12832, 10, -4 }, { 28089, 10, -4 }, { -3531, 10, -4 }, { 19275, 10, -4 }, { -11761, 10, -4 }, { -1015, 10, -3 }, { 602, 10, -4 }, { -21421, 10, -4 }, { -17776, 10, -4 }, { -14847, 10, -4 }, { -17815, 10, -4 }, { 20425, 10, -4 }, { 985, 10, -3 }, { 9319, 10, -4 }, { -38006, 10, -4 }, { -41006, 10, -4 }, { -38305, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C59DFF00000003" }, { 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 { 1244088, 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 { 65975, 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 { "11297750 10 18058728147166339848", "11991303 11 18337954472295170422", "13150687 139 18193001405172990532", "13540713 4 17917136300223027968", "13690498 29 18201157754042336986", "13911987 19 18196653986605534080", "14556957 393 18189634898305846836", "15198563 99 18411412956085131925", "15276724 80 18199755919951074872", "15444296 7 18189355531562511652", "18365409 1 18409449150629269789", "20775438 99 17628637449280154622", "23516275 137 15983993501587960789", "23576562 1 18334020527614758196", "3103668 31 18410569617913548807", "354706 35 18119803609130088077", "4066623 53 18195809793650517757", "4409770 3 18200883893788960666", "44426701 291 14475804542617375813" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 79336, 10, -2 }, { 2237, 10, -2 }, { 79, 10, -1 }, { 232, 10, -2 }, { 4971, 10, -2 }, { 9, 10, -2 }, { -54, 10, -2 }, { 136, 10, -2 }, { -1348, 10, -2 }, { -2779, 10, -2 }, { -356, 10, -2 }, { -225, 10, -2 }, { 185, 10, -2 }, { 44, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1654613, 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 { 4544, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 14, 17, 41, 48, 11, 6, 15, 35, 23, 33, 19, 45, 8, 47, 20, 21, 43, 37, 18, 44, 13, 7, 49, 9, 1, 40, 39, 28, 10, 38, 27, 16, 36, 26, 24, 42, 5, 4, 46, 30, 22, 32, 12, 25, 31, 29, 2, 34 } } } } }, 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 -0.38", "10 -0.24", "11 -0.55", "12 0.27", "13 0.27", "14 0.27", "15 0.3", "16 0.36", "17 0.27", "18 0.27", "19 0.57", "2 -0.57", "20 0.5", "21 0.06", "22 0.27", "23 0.12", "24 0.57", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.09", "3 -0.57", "30 0.12", "31 -0.15", "32 -0.15", "33 0.63", "34 -0.15", "35 -0.15", "36 0.08", "37 0.28", "38 0.28", "4 -0.43", "5 -0.36", "6 -0.57", "60 0.15", "61 0.15", "62 0.37", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.81", "8 -0.66", "9 -0.81" } }, { 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 { 158, 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 { "13", "1 1 acceptor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 41 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 9 cation", "5 8 10 16 19 20 rings", "6 23 25 26 27 28 29 rings", "6 30 31 32 34 35 36 rings", "6 7 9 13 14 17 18 rings" } } }, count { heavy-atom 41, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }