PC-Compounds ::= { { id { id cid 53347989 }, 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 }, element { o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 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, 17, 18, 18, 18, 19, 19, 19, 20, 20, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 34, 34, 34, 35, 35, 35 }, aid2 { 21, 22, 8, 27, 31, 34, 33, 35, 9, 16, 22, 14, 21, 57, 25, 10, 11, 36, 12, 37, 38, 13, 39, 40, 15, 41, 42, 15, 43, 44, 17, 18, 45, 46, 47, 21, 23, 48, 19, 49, 50, 20, 51, 52, 20, 53, 54, 55, 56, 24, 58, 59, 60, 25, 61, 62, 26, 27, 63, 28, 29, 30, 31, 64, 32, 65, 33, 33, 66, 67, 68, 69, 70, 71, 72 }, order { double, double, single, single, single, single, 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, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 6, top 21, bottom 23, below 48, 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 }, conformers { { x { { 55366, 10, -4 }, { 11894, 10, -4 }, { -25098, 10, -4 }, { -60217, 10, -4 }, { -79996, 10, -4 }, { 30997, 10, -4 }, { 3459, 10, -3 }, { -11642, 10, -4 }, { 40328, 10, -4 }, { 37385, 10, -4 }, { 40055, 10, -4 }, { 46785, 10, -4 }, { 49465, 10, -4 }, { 38383, 10, -4 }, { 46525, 10, -4 }, { 36866, 10, -4 }, { 3579, 10, -3 }, { 29736, 10, -4 }, { 20936, 10, -4 }, { 17155, 10, -4 }, { 43527, 10, -4 }, { 17142, 10, -4 }, { 46873, 10, -4 }, { 868, 10, -3 }, { -61, 10, -2 }, { -15476, 10, -4 }, { -27256, 10, -4 }, { -40785, 10, -4 }, { -44019, 10, -4 }, { -50712, 10, -4 }, { -5718, 10, -3 }, { -63872, 10, -4 }, { -67106, 10, -4 }, { -49491, 10, -4 }, { -89529, 10, -4 }, { 50546, 10, -4 }, { 38443, 10, -4 }, { 27105, 10, -4 }, { 30014, 10, -4 }, { 42931, 10, -4 }, { 5701, 10, -3 }, { 43975, 10, -4 }, { 4854, 10, -3 }, { 59842, 10, -4 }, { 48966, 10, -4 }, { 5387, 10, -3 }, { 36673, 10, -4 }, { 29454, 10, -4 }, { 38358, 10, -4 }, { 4165, 10, -3 }, { 34916, 10, -4 }, { 27371, 10, -4 }, { 1888, 10, -3 }, { 15065, 10, -4 }, { 9066, 10, -4 }, { 13583, 10, -4 }, { 24875, 10, -4 }, { 42242, 10, -4 }, { 50349, 10, -4 }, { 55819, 10, -4 }, { 11851, 10, -4 }, { 10128, 10, -4 }, { -13776, 10, -4 }, { -3601, 10, -3 }, { -48577, 10, -4 }, { -71054, 10, -4 }, { -5371, 10, -3 }, { -41913, 10, -4 }, { -45224, 10, -4 }, { -99231, 10, -4 }, { -90589, 10, -4 }, { -87279, 10, -4 } }, y { { -12488, 10, -4 }, { 18619, 10, -4 }, { 19425, 10, -4 }, { -19569, 10, -4 }, { -1015, 10, -4 }, { 10118, 10, -4 }, { -17763, 10, -4 }, { 20309, 10, -4 }, { 14884, 10, -4 }, { 8546, 10, -4 }, { 30172, 10, -4 }, { 13817, 10, -4 }, { 35406, 10, -4 }, { -30363, 10, -4 }, { 29057, 10, -4 }, { 2722, 10, -4 }, { -42014, 10, -4 }, { -33823, 10, -4 }, { -45089, 10, -4 }, { -4021, 10, -3 }, { -9777, 10, -4 }, { 1243, 10, -3 }, { 11259, 10, -4 }, { 6742, 10, -4 }, { 9224, 10, -4 }, { 1051, 10, -4 }, { 7915, 10, -4 }, { 559, 10, -3 }, { -5976, 10, -4 }, { 14899, 10, -4 }, { -8235, 10, -4 }, { 1264, 10, -3 }, { 1074, 10, -4 }, { -28569, 10, -4 }, { 899, 10, -3 }, { 11919, 10, -4 }, { -2334, 10, -4 }, { 10442, 10, -4 }, { 33972, 10, -4 }, { 34475, 10, -4 }, { 10443, 10, -4 }, { 9598, 10, -4 }, { 463, 10, -2 }, { 33278, 10, -4 }, { -29854, 10, -4 }, { 32514, 10, -4 }, { 32364, 10, -4 }, { -744, 10, -4 }, { -39847, 10, -4 }, { -50728, 10, -4 }, { -41208, 10, -4 }, { -25189, 10, -4 }, { -55761, 10, -4 }, { -39679, 10, -4 }, { -32844, 10, -4 }, { -48404, 10, -4 }, { -14896, 10, -4 }, { 20617, 10, -4 }, { 5937, 10, -4 }, { 13817, 10, -4 }, { 11277, 10, -4 }, { -4101, 10, -4 }, { -8419, 10, -4 }, { -12954, 10, -4 }, { 24026, 10, -4 }, { 20296, 10, -4 }, { -37003, 10, -4 }, { -23997, 10, -4 }, { -3268, 10, -3 }, { 5705, 10, -4 }, { 9901, 10, -4 }, { 1858, 10, -3 } }, z { { -12821, 10, -4 }, { 498, 10, -3 }, { -15484, 10, -4 }, { 13583, 10, -4 }, { 7485, 10, -4 }, { -5336, 10, -4 }, { -3931, 10, -4 }, { -1884, 10, -3 }, { 4585, 10, -4 }, { 18202, 10, -4 }, { 538, 10, -3 }, { 29013, 10, -4 }, { 162, 10, -2 }, { 1971, 10, -4 }, { 29762, 10, -4 }, { -16528, 10, -4 }, { -7493, 10, -4 }, { 14034, 10, -4 }, { -5813, 10, -4 }, { 8174, 10, -4 }, { -10929, 10, -4 }, { -4319, 10, -4 }, { -2416, 10, -3 }, { -15613, 10, -4 }, { -13849, 10, -4 }, { -7302, 10, -4 }, { -8616, 10, -4 }, { -4466, 10, -4 }, { 2628, 10, -4 }, { -7527, 10, -4 }, { 6663, 10, -4 }, { -3494, 10, -4 }, { 3601, 10, -4 }, { 16305, 10, -4 }, { 3953, 10, -4 }, { 1962, 10, -4 }, { 17689, 10, -4 }, { 2146, 10, -3 }, { 7526, 10, -4 }, { -429, 10, -3 }, { 26914, 10, -4 }, { 38729, 10, -4 }, { 16947, 10, -4 }, { 13348, 10, -4 }, { 4747, 10, -4 }, { 37123, 10, -4 }, { 33274, 10, -4 }, { -23736, 10, -4 }, { -17911, 10, -4 }, { -4318, 10, -4 }, { 20277, 10, -4 }, { 20331, 10, -4 }, { -7115, 10, -4 }, { -13327, 10, -4 }, { 749, 10, -3 }, { 14496, 10, -4 }, { -3268, 10, -4 }, { -27479, 10, -4 }, { -33092, 10, -4 }, { -18401, 10, -4 }, { -2508, 10, -3 }, { -16165, 10, -4 }, { -2389, 10, -4 }, { 4802, 10, -4 }, { -13035, 10, -4 }, { -622, 10, -3 }, { 21871, 10, -4 }, { 2276, 10, -3 }, { 7092, 10, -4 }, { 7826, 10, -4 }, { -6911, 10, -4 }, { 8745, 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 "032E069500000001" }, { 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 { 914089, 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 { 50754, 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 { "11070050 100 18129367354388401768", "11443803 9 17387147558230171916", "117089 54 17694230971483211102", "1200032 147 16988276594965151880", "12047536 79 17988635238810976817", "12128747 34 18339642218502203445", "12342043 65 18264488373702312956", "12522641 24 18272932687549447937", "12717326 69 17968642913419502706", "13533116 47 18411421666109944295", "14565420 104 18201148966290952984", "14725015 67 17969497108941744907", "15183329 4 16732983150532925181", "15352257 5 18187372004438920951", "15392192 104 18188217614774563417", "15475509 35 18338796711002643750", "15484559 13 16082806779369558628", "15799311 1 18115892740489681639", "17909252 39 18338234843518079362", "19301679 30 17968096374826230085", "1979834 28 18334008406456672180", "21130935 74 18412268329451559227", "21716022 299 18050590464816049990", "21779490 81 16917077663895553915", "22223350 30 17977940194586872372", "23559900 14 18114465556752632037", "3178227 256 18342449336713318122", "394071 54 17632853114468357188", "397830 11 17986957551812820457", "4073 2 18041856098657649887", "4435113 14 17823156608674609643", "5104073 3 18271806757821174409", "653340 110 17980472683608781734", "86090 222 18187371982447509794", "9962374 69 17418086599010075060" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67599, 10, -2 }, { 1971, 10, -2 }, { 501, 10, -2 }, { 227, 10, -2 }, { 4391, 10, -2 }, { 591, 10, -2 }, { 75, 10, -2 }, { -398, 10, -2 }, { 622, 10, -2 }, { -88, 10, -1 }, { 185, 10, -2 }, { -347, 10, -2 }, { -128, 10, -2 }, { 442, 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 { 1426039, 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 { 3803, 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, 104, 140, 69, 73, 93, 10, 32, 109, 83, 106, 43, 76, 9, 46, 66, 132, 107, 81, 16, 52, 54, 135, 108, 74, 88, 80, 100, 129, 50, 146, 111, 29, 71, 144, 13, 79, 8, 92, 75, 28, 133, 47, 77, 11, 72, 116, 61, 101, 37, 58, 95, 113, 19, 70, 118, 56, 45, 123, 84, 145, 78, 131, 60, 57, 2, 82, 63, 122, 105, 62, 25, 64, 148, 91, 117, 86, 102, 65, 94, 24, 59, 99, 85, 18, 14, 137, 128, 120, 33, 67, 130, 23, 138, 42, 110, 17, 48, 22, 96, 124, 141, 41, 136, 68, 4, 34, 27, 97, 139, 44, 40, 125, 112, 114, 103, 7, 134, 126, 15, 119, 87, 30, 53, 55, 98, 127, 147, 31, 6, 115, 143, 20, 26, 51, 149, 90, 36, 5, 142, 21, 89, 39, 121, 12, 35, 49, 38, 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 { "30", "1 -0.57", "14 0.3", "16 0.36", "2 -0.57", "21 0.57", "22 0.57", "24 0.24", "25 0.11", "26 -0.15", "27 0.09", "28 0.05", "29 -0.15", "3 -0.02", "30 -0.15", "31 0.08", "32 -0.15", "33 0.08", "34 0.28", "35 0.28", "4 -0.36", "5 -0.36", "57 0.37", "6 -0.66", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.73", "8 -0.41", "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 { 132, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 acceptor", "5 14 17 18 19 20 rings", "5 3 8 25 26 27 rings", "6 28 29 30 31 32 33 rings", "6 9 10 11 12 13 15 rings" } } }, count { heavy-atom 35, 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 2 } } }