PC-Compounds ::= { { id { id cid 68254498 }, 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 }, element { s, 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, 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, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 24, 24, 25, 26, 26, 28, 28, 28, 29, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 9, 21, 17, 27, 31, 23, 27, 14, 20, 23, 16, 19, 27, 17, 22, 53, 10, 11, 17, 12, 35, 36, 13, 37, 38, 13, 39, 40, 41, 42, 15, 16, 43, 18, 44, 45, 46, 47, 19, 48, 49, 50, 51, 28, 29, 52, 22, 26, 25, 24, 25, 30, 54, 30, 55, 56, 57, 58, 59, 60, 61, 62, 32, 33, 34, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, order { single, single, double, single, single, double, 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, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 16, bottom 15, below 43, parity counterclockwise, 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 }, conformers { { x { { 35929, 10, -4 }, { 44959, 10, -4 }, { -9293, 10, -4 }, { -2543, 10, -3 }, { -11902, 10, -4 }, { -30552, 10, -4 }, { -23925, 10, -4 }, { 2413, 10, -3 }, { 41575, 10, -4 }, { 56926, 10, -4 }, { 36138, 10, -4 }, { 59666, 10, -4 }, { 48345, 10, -4 }, { -26021, 10, -4 }, { -33373, 10, -4 }, { -27738, 10, -4 }, { 37298, 10, -4 }, { -29117, 10, -4 }, { -30807, 10, -4 }, { -44697, 10, -4 }, { 18843, 10, -4 }, { 14904, 10, -4 }, { -21913, 10, -4 }, { -799, 10, -3 }, { 15, 10, -2 }, { 9273, 10, -4 }, { -1479, 10, -3 }, { -51833, 10, -4 }, { -4629, 10, -3 }, { -411, 10, -3 }, { 194, 10, -4 }, { 11806, 10, -4 }, { -6778, 10, -4 }, { 5073, 10, -4 }, { 62435, 10, -4 }, { 60548, 10, -4 }, { 29196, 10, -4 }, { 30804, 10, -4 }, { 59137, 10, -4 }, { 69495, 10, -4 }, { 50424, 10, -4 }, { 46871, 10, -4 }, { -15379, 10, -4 }, { -31249, 10, -4 }, { -44252, 10, -4 }, { -38082, 10, -4 }, { -21819, 10, -4 }, { -18597, 10, -4 }, { -34984, 10, -4 }, { -41409, 10, -4 }, { -27063, 10, -4 }, { -49671, 10, -4 }, { 20863, 10, -4 }, { -1574, 10, -4 }, { 12107, 10, -4 }, { -48529, 10, -4 }, { -50236, 10, -4 }, { -62627, 10, -4 }, { -42807, 10, -4 }, { -40731, 10, -4 }, { -56839, 10, -4 }, { -11408, 10, -4 }, { 20514, 10, -4 }, { 14816, 10, -4 }, { 9754, 10, -4 }, { -8, 10, -2 }, { -8347, 10, -4 }, { -16597, 10, -4 }, { 12402, 10, -4 }, { 966, 10, -3 }, { -3315, 10, -4 } }, y { { -24846, 10, -4 }, { -3576, 10, -4 }, { 29006, 10, -4 }, { -33997, 10, -4 }, { 40165, 10, -4 }, { -14512, 10, -4 }, { 2069, 10, -3 }, { -10701, 10, -4 }, { -8986, 10, -4 }, { -8147, 10, -4 }, { 3154, 10, -4 }, { 6565, 10, -4 }, { 10309, 10, -4 }, { -3814, 10, -4 }, { -4148, 10, -4 }, { 9757, 10, -4 }, { -7894, 10, -4 }, { 7561, 10, -4 }, { 20872, 10, -4 }, { -14136, 10, -4 }, { -24072, 10, -4 }, { -17379, 10, -4 }, { -24658, 10, -4 }, { -2444, 10, -3 }, { -17707, 10, -4 }, { -30906, 10, -4 }, { 30739, 10, -4 }, { -26559, 10, -4 }, { -12736, 10, -4 }, { -31012, 10, -4 }, { 38903, 10, -4 }, { 38966, 10, -4 }, { 52496, 10, -4 }, { 35045, 10, -4 }, { -11592, 10, -4 }, { -13979, 10, -4 }, { 52, 10, -3 }, { 10094, 10, -4 }, { 12455, 10, -4 }, { 8151, 10, -4 }, { 6572, 10, -4 }, { 2113, 10, -3 }, { -4776, 10, -4 }, { -13585, 10, -4 }, { -3665, 10, -4 }, { 11828, 10, -4 }, { 998, 10, -3 }, { 6272, 10, -4 }, { 758, 10, -3 }, { 22842, 10, -4 }, { 29024, 10, -4 }, { -5505, 10, -4 }, { -8009, 10, -4 }, { -12631, 10, -4 }, { -36261, 10, -4 }, { -35738, 10, -4 }, { -27837, 10, -4 }, { -2571, 10, -3 }, { -21541, 10, -4 }, { -4081, 10, -4 }, { -11297, 10, -4 }, { -36335, 10, -4 }, { 44037, 10, -4 }, { 28749, 10, -4 }, { 44189, 10, -4 }, { 59723, 10, -4 }, { 57056, 10, -4 }, { 51748, 10, -4 }, { 4219, 10, -3 }, { 25089, 10, -4 }, { 34504, 10, -4 } }, z { { 9953, 10, -4 }, { -20377, 10, -4 }, { -7595, 10, -4 }, { -14386, 10, -4 }, { 12181, 10, -4 }, { -253, 10, -3 }, { 8136, 10, -4 }, { -14765, 10, -4 }, { 2981, 10, -4 }, { 4493, 10, -4 }, { 10938, 10, -4 }, { 7326, 10, -4 }, { 16693, 10, -4 }, { 6008, 10, -4 }, { 19451, 10, -4 }, { -873, 10, -4 }, { -11717, 10, -4 }, { 28302, 10, -4 }, { 2104, 10, -3 }, { -618, 10, -3 }, { 5118, 10, -4 }, { -6507, 10, -4 }, { -7053, 10, -4 }, { -2866, 10, -4 }, { -10547, 10, -4 }, { 12724, 10, -4 }, { 4831, 10, -4 }, { -1006, 10, -4 }, { -21267, 10, -4 }, { 8778, 10, -4 }, { -11738, 10, -4 }, { -1807, 10, -4 }, { -12054, 10, -4 }, { -25686, 10, -4 }, { -4322, 10, -4 }, { 13066, 10, -4 }, { 18995, 10, -4 }, { 4327, 10, -4 }, { -1901, 10, -4 }, { 11854, 10, -4 }, { 26791, 10, -4 }, { 17338, 10, -4 }, { 8323, 10, -4 }, { 24627, 10, -4 }, { 18301, 10, -4 }, { -3799, 10, -4 }, { -10078, 10, -4 }, { 31143, 10, -4 }, { 37554, 10, -4 }, { 19059, 10, -4 }, { 27312, 10, -4 }, { -1677, 10, -4 }, { -2401, 10, -3 }, { -19671, 10, -4 }, { 21757, 10, -4 }, { -5955, 10, -4 }, { 9755, 10, -4 }, { -2685, 10, -4 }, { -26746, 10, -4 }, { -25029, 10, -4 }, { -23857, 10, -4 }, { 14826, 10, -4 }, { -6134, 10, -4 }, { 766, 10, -4 }, { 7571, 10, -4 }, { -17736, 10, -4 }, { -2248, 10, -4 }, { -1687, 10, -3 }, { -29573, 10, -4 }, { -2557, 10, -3 }, { -32721, 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 "04117B2200000001" }, { 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 { 1021623, 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 { 50769, 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 { "10006869 2 18194383529548431727", "10256941 240 17683495391963525220", "10670039 82 18410864231306286686", "10871710 139 18411981321844808371", "1100329 8 18193837274270117591", "11513181 2 17631188522662639452", "11595378 159 18335704897322420210", "12100795 323 17831861248657158568", "12156800 1 15815560452951708960", "12166972 35 17968653942526376623", "12522641 126 17688015836674196239", "12788726 201 18260840293364607342", "13122387 1 18410863195670639384", "13965767 371 17981061720723560443", "140371 6 18269564995008469287", "14068700 675 18201145659487674029", "14840074 17 18266478545604657337", "15961568 22 18199183074303254836", "15975801 100 18263084332378402392", "17627616 140 17830182659616417340", "17899979 19 18262231230902208365", "20642791 239 18336256930007090743", "20764821 26 18265606598692955864", "21304303 64 18337381648940007549", "21716022 299 15328935616197442975", "25019877 29 17059780038752372831", "25265897 201 16341488767803232153", "3493558 16 17909541006593697010", "392239 28 18411135801861448936", "469060 322 18333733515559246961", "50677037 204 18265340684894760156", "5252454 2 17909283389907134016", "6036956 94 18260554372691583388", "653340 110 18265886978590129980", "6608658 132 18409739460532770422" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66513, 10, -2 }, { 1037, 10, -2 }, { 624, 10, -2 }, { 219, 10, -2 }, { 836, 10, -2 }, { 778, 10, -2 }, { 2, 10, -1 }, { -503, 10, -2 }, { 134, 10, -2 }, { -287, 10, -2 }, { -174, 10, -2 }, { -104, 10, -2 }, { 91, 10, -2 }, { -158, 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 { 1394339, 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 { 3779, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 54, 99, 57, 23, 28, 34, 93, 67, 81, 90, 39, 79, 35, 41, 55, 44, 63, 85, 52, 75, 48, 91, 42, 21, 92, 53, 31, 83, 25, 50, 86, 68, 43, 37, 15, 58, 100, 76, 16, 89, 3, 82, 13, 47, 88, 51, 38, 95, 10, 66, 78, 32, 17, 60, 94, 96, 49, 64, 72, 40, 9, 65, 80, 61, 70, 97, 84, 12, 62, 59, 24, 101, 56, 77, 26, 7, 4, 69, 27, 73, 33, 71, 22, 30, 45, 87, 20, 98, 18, 29, 19, 74, 46, 8, 36, 5, 6, 11, 2, 14 } } } } }, 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 { "27", "1 -0.33", "14 0.3", "16 0.3", "17 0.57", "19 0.3", "2 -0.57", "20 0.3", "21 0.1", "22 0.12", "23 0.54", "24 0.09", "25 -0.15", "26 -0.15", "27 0.78", "3 -0.43", "30 -0.15", "31 0.28", "4 -0.57", "5 -0.57", "53 0.37", "54 0.15", "55 0.15", "6 -0.66", "62 0.15", "7 -0.66", "8 -0.55", "9 0.29" } }, { 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 { 94, 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 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "3 20 28 29 hydrophobe", "4 31 32 33 34 hydrophobe", "5 9 10 11 12 13 rings", "6 1 8 9 17 21 22 rings", "6 21 22 24 25 26 30 rings", "6 7 14 15 16 18 19 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }