PC-Compounds ::= { { id { id cid 53383425 }, 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 }, element { f, f, f, 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, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 33, 33, 34, 34, 35, 36, 37, 39, 39, 39 }, aid2 { 38, 38, 38, 14, 20, 11, 15, 20, 12, 14, 41, 13, 16, 30, 37, 62, 32, 37, 13, 14, 40, 17, 18, 19, 21, 16, 22, 24, 42, 43, 44, 45, 46, 47, 48, 49, 50, 23, 25, 26, 27, 51, 28, 31, 29, 52, 33, 53, 34, 54, 29, 55, 30, 56, 57, 32, 36, 58, 36, 35, 59, 35, 60, 38, 61, 39, 63, 64, 65 }, order { single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 6, top 13, bottom 14, below 40, 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 }, conformers { { x { { 68345, 10, -4 }, { 55072, 10, -4 }, { 58534, 10, -4 }, { -10501, 10, -4 }, { -34394, 10, -4 }, { -13126, 10, -4 }, { -1022, 10, -4 }, { 13549, 10, -4 }, { -38829, 10, -4 }, { -31853, 10, -4 }, { -243, 10, -3 }, { -2362, 10, -4 }, { 11457, 10, -4 }, { -5232, 10, -4 }, { -10661, 10, -4 }, { 2641, 10, -4 }, { -17189, 10, -4 }, { 5395, 10, -4 }, { 3301, 10, -4 }, { -25027, 10, -4 }, { 23121, 10, -4 }, { -20959, 10, -4 }, { -26588, 10, -4 }, { 5392, 10, -4 }, { 23304, 10, -4 }, { 33803, 10, -4 }, { -18087, 10, -4 }, { -32467, 10, -4 }, { -4917, 10, -4 }, { -33692, 10, -4 }, { -22189, 10, -4 }, { -29404, 10, -4 }, { 34167, 10, -4 }, { 44667, 10, -4 }, { 44849, 10, -4 }, { -23522, 10, -4 }, { -37502, 10, -4 }, { 56463, 10, -4 }, { -42107, 10, -4 }, { -3005, 10, -4 }, { 3325, 10, -4 }, { -18562, 10, -4 }, { -23082, 10, -4 }, { -21608, 10, -4 }, { 5441, 10, -4 }, { 15834, 10, -4 }, { 1147, 10, -4 }, { 2464, 10, -4 }, { 13887, 10, -4 }, { -2019, 10, -4 }, { -31446, 10, -4 }, { 15676, 10, -4 }, { 15085, 10, -4 }, { 33756, 10, -4 }, { -2618, 10, -3 }, { -35922, 10, -4 }, { -2672, 10, -4 }, { -17628, 10, -4 }, { 3412, 10, -3 }, { 52938, 10, -4 }, { -20065, 10, -4 }, { -4286, 10, -3 }, { -402, 10, -2 }, { -52859, 10, -4 }, { -36867, 10, -4 } }, y { { 14229, 10, -4 }, { 29625, 10, -4 }, { 27903, 10, -4 }, { -1714, 10, -3 }, { -20085, 10, -4 }, { -18564, 10, -4 }, { 4048, 10, -4 }, { -28261, 10, -4 }, { 31631, 10, -4 }, { 42157, 10, -4 }, { -9846, 10, -4 }, { 7992, 10, -4 }, { -1551, 10, -3 }, { -823, 10, -3 }, { -32666, 10, -4 }, { -37034, 10, -4 }, { 7863, 10, -4 }, { -1872, 10, -4 }, { 22122, 10, -4 }, { -13572, 10, -4 }, { -6172, 10, -4 }, { -42203, 10, -4 }, { 1002, 10, -4 }, { -50729, 10, -4 }, { 3757, 10, -4 }, { -7402, 10, -4 }, { -55811, 10, -4 }, { 8036, 10, -4 }, { -60083, 10, -4 }, { 21846, 10, -4 }, { 7567, 10, -4 }, { 28668, 10, -4 }, { 12458, 10, -4 }, { 1299, 10, -4 }, { 11229, 10, -4 }, { 21443, 10, -4 }, { 43579, 10, -4 }, { 20535, 10, -4 }, { 56191, 10, -4 }, { -74, 10, -4 }, { 10608, 10, -4 }, { 11673, 10, -4 }, { 14212, 10, -4 }, { -2143, 10, -4 }, { 1446, 10, -4 }, { -2691, 10, -4 }, { -11955, 10, -4 }, { 25468, 10, -4 }, { 22526, 10, -4 }, { 29347, 10, -4 }, { -39467, 10, -4 }, { -54177, 10, -4 }, { 4786, 10, -4 }, { -15069, 10, -4 }, { -63053, 10, -4 }, { 3046, 10, -4 }, { -70658, 10, -4 }, { 1925, 10, -4 }, { 20114, 10, -4 }, { 271, 10, -4 }, { 26451, 10, -4 }, { 30229, 10, -4 }, { 64647, 10, -4 }, { 55826, 10, -4 }, { 58076, 10, -4 } }, z { { 9034, 10, -4 }, { 16751, 10, -4 }, { -4647, 10, -4 }, { -21006, 10, -4 }, { 15784, 10, -4 }, { 5536, 10, -4 }, { -19213, 10, -4 }, { 3937, 10, -4 }, { -487, 10, -3 }, { 1342, 10, -3 }, { 274, 10, -4 }, { -33051, 10, -4 }, { 2888, 10, -4 }, { -14395, 10, -4 }, { 4472, 10, -4 }, { 3238, 10, -4 }, { -36943, 10, -4 }, { -41844, 10, -4 }, { -34863, 10, -4 }, { 1119, 10, -3 }, { 3872, 10, -4 }, { 4289, 10, -4 }, { 1225, 10, -3 }, { 1982, 10, -4 }, { 13667, 10, -4 }, { -5013, 10, -4 }, { 2991, 10, -4 }, { 1685, 10, -4 }, { 1849, 10, -4 }, { 3249, 10, -4 }, { 23768, 10, -4 }, { 14601, 10, -4 }, { 14577, 10, -4 }, { -4105, 10, -4 }, { 5689, 10, -4 }, { 25119, 10, -4 }, { 164, 10, -3 }, { 6666, 10, -4 }, { -4467, 10, -4 }, { 5118, 10, -4 }, { -12784, 10, -4 }, { -47131, 10, -4 }, { -30224, 10, -4 }, { -36693, 10, -4 }, { -52293, 10, -4 }, { -38587, 10, -4 }, { -41762, 10, -4 }, { -45262, 10, -4 }, { -32039, 10, -4 }, { -28562, 10, -4 }, { 4587, 10, -4 }, { 1172, 10, -4 }, { 20703, 10, -4 }, { -12717, 10, -4 }, { 2758, 10, -4 }, { -7307, 10, -4 }, { 846, 10, -4 }, { 31875, 10, -4 }, { 22285, 10, -4 }, { -1108, 10, -3 }, { 34105, 10, -4 }, { -1404, 10, -3 }, { 2215, 10, -4 }, { -6479, 10, -4 }, { -13889, 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 "032E910100000001" }, { 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 { 1176879, 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 { 61034, 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 { "10032420 55 17986364828982385025", "11421498 54 17696143190281598511", "11582403 64 17988924410083452679", "11763715 3 17542806634037449402", "11828422 8 17905626405765023220", "12104220 1 18123745620160223584", "12422481 6 17313674733159195956", "12522641 24 17400376546949100145", "12660671 118 11879598061734127010", "12788726 201 18198040651209156523", "13009979 54 17611758094911008706", "13965767 371 17823984424564533776", "14040221 178 18118967980256120677", "14068700 675 17685772823920252750", "14415360 78 18192424178669422526", "14856354 85 17982180221245582230", "15274700 34 17604732065908001529", "15297060 5 17830493542154757996", "15324884 4 17173230707282104297", "15439362 3 17906449922546562009", "15513586 35 16952826226925418740", "15876981 60 17905333171008911654", "16114785 44 18341882026403266120", "161222 619 17387680609803435380", "16988056 13 17110997150110542512", "17980427 26 18053088528398922727", "19315092 285 15072608549389406233", "19319366 153 18055621829270845744", "20600515 1 17768276813746359843", "21133410 90 17834101327937623599", "21792965 68 18268412694760863824", "21860390 5 17265252064698446695", "23419403 2 16536472100891965895", "24941158 1 17469862412435986989", "3418910 222 17472701803301571496", "469060 322 16878215476355123976", "497634 4 18046621485310689028", "550186 7 17986692543555859860", "56638632 33 16746762496145190962", "57527358 35 17908132189107930773", "5951187 136 17122836726021687825", "6371380 46 18196379126653548726", "9981440 41 18337955593318539347" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 74414, 10, -2 }, { 923, 10, -2 }, { 802, 10, -2 }, { 313, 10, -2 }, { 272, 10, -2 }, { 918, 10, -2 }, { 447, 10, -2 }, { -1818, 10, -2 }, { -434, 10, -2 }, { 245, 10, -2 }, { -223, 10, -2 }, { -122, 10, -2 }, { -197, 10, -2 }, { 141, 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 { 1645816, 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 { 4013, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 78, 7, 75, 43, 16, 32, 72, 68, 42, 41, 37, 49, 31, 8, 15, 36, 38, 30, 53, 58, 14, 76, 11, 61, 46, 70, 10, 23, 65, 79, 13, 25, 29, 63, 77, 19, 59, 51, 45, 52, 64, 48, 21, 66, 50, 74, 47, 9, 39, 54, 44, 67, 22, 12, 28, 17, 35, 24, 56, 71, 26, 4, 57, 34, 18, 55, 62, 3, 27, 33, 60, 40, 20, 6, 2, 69, 73, 5 } } } } }, 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 { "49", "1 -0.34", "10 -0.57", "11 0.42", "12 0.3", "13 0.3", "14 0.57", "15 0.12", "16 0.18", "2 -0.34", "20 0.54", "21 0.09", "22 -0.15", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 0.23", "33 -0.15", "34 -0.15", "35 -0.14", "36 -0.15", "37 0.01", "38 1.16", "39 0.18", "4 -0.57", "41 0.37", "5 -0.57", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.48", "60 0.15", "61 0.15", "62 0.27", "7 -0.73", "8 -0.63", "9 0.03" } }, { 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 { 74, 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 { "12", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 acceptor", "1 9 donor", "3 9 10 37 cation", "4 12 17 18 19 hydrophobe", "5 9 10 30 32 37 rings", "6 15 16 22 24 27 29 rings", "6 21 25 26 33 34 35 rings", "6 23 28 30 31 32 36 rings", "6 6 8 11 13 15 16 rings" } } }, count { heavy-atom 39, 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 20 } } }