PC-Compounds ::= { { id { id cid 71165134 }, 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 }, element { 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 26, 16, 30, 8, 28, 9, 10, 13, 11, 12, 14, 13, 19, 18, 19, 56, 57, 11, 34, 35, 12, 36, 37, 38, 39, 40, 41, 15, 16, 17, 18, 20, 21, 22, 42, 23, 25, 26, 43, 24, 44, 24, 45, 27, 46, 47, 28, 29, 27, 48, 31, 32, 49, 50, 51, 52, 33, 53, 33, 54, 55 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 9314, 10, -4 }, { -5746, 10, -3 }, { 24092, 10, -4 }, { -5134, 10, -4 }, { -32989, 10, -4 }, { 15116, 10, -4 }, { 3597, 10, -3 }, { 30593, 10, -4 }, { -13287, 10, -4 }, { -10959, 10, -4 }, { -27533, 10, -4 }, { -2523, 10, -3 }, { 8827, 10, -4 }, { -41576, 10, -4 }, { 15376, 10, -4 }, { -53726, 10, -4 }, { -37943, 10, -4 }, { 29374, 10, -4 }, { 28484, 10, -4 }, { 8586, 10, -4 }, { -62245, 10, -4 }, { -46461, 10, -4 }, { 36278, 10, -4 }, { -58613, 10, -4 }, { 35623, 10, -4 }, { 15736, 10, -4 }, { 29598, 10, -4 }, { 33234, 10, -4 }, { 45034, 10, -4 }, { -70051, 10, -4 }, { 40254, 10, -4 }, { 52054, 10, -4 }, { 49665, 10, -4 }, { -8854, 10, -4 }, { -13503, 10, -4 }, { -10558, 10, -4 }, { -4996, 10, -4 }, { -27362, 10, -4 }, { -33554, 10, -4 }, { -29879, 10, -4 }, { -24979, 10, -4 }, { -2862, 10, -3 }, { -2233, 10, -4 }, { -71827, 10, -4 }, { -43639, 10, -4 }, { 47132, 10, -4 }, { -65238, 10, -4 }, { 35253, 10, -4 }, { 47017, 10, -4 }, { -71399, 10, -4 }, { -70192, 10, -4 }, { -78344, 10, -4 }, { 38441, 10, -4 }, { 59375, 10, -4 }, { 55127, 10, -4 }, { 24691, 10, -4 }, { 28011, 10, -4 } }, y { { -55993, 10, -4 }, { -7366, 10, -4 }, { 23856, 10, -4 }, { -765, 10, -3 }, { -4776, 10, -4 }, { 4023, 10, -4 }, { -7814, 10, -4 }, { 17824, 10, -4 }, { -6649, 10, -4 }, { -1935, 10, -4 }, { -11691, 10, -4 }, { -7074, 10, -4 }, { -7876, 10, -4 }, { 6063, 10, -4 }, { -20086, 10, -4 }, { 4642, 10, -4 }, { 1844, 10, -3 }, { -19527, 10, -4 }, { 3322, 10, -4 }, { -32389, 10, -4 }, { 15599, 10, -4 }, { 29398, 10, -4 }, { -31546, 10, -4 }, { 27978, 10, -4 }, { 15819, 10, -4 }, { -44247, 10, -4 }, { -43822, 10, -4 }, { 25698, 10, -4 }, { 17981, 10, -4 }, { -7871, 10, -4 }, { 3774, 10, -3 }, { 30025, 10, -4 }, { 39904, 10, -4 }, { -12567, 10, -4 }, { 3813, 10, -4 }, { 8981, 10, -4 }, { -4902, 10, -4 }, { -22482, 10, -4 }, { -10189, 10, -4 }, { -2393, 10, -4 }, { -17858, 10, -4 }, { 20006, 10, -4 }, { -33014, 10, -4 }, { 15266, 10, -4 }, { 39038, 10, -4 }, { -31487, 10, -4 }, { 36518, 10, -4 }, { -53033, 10, -4 }, { 10422, 10, -4 }, { -18146, 10, -4 }, { -1429, 10, -4 }, { -5768, 10, -4 }, { 45494, 10, -4 }, { 31714, 10, -4 }, { 49282, 10, -4 }, { 963, 10, -3 }, { 24503, 10, -4 } }, z { { -816, 10, -4 }, { -7738, 10, -4 }, { -17265, 10, -4 }, { 3618, 10, -4 }, { 5683, 10, -4 }, { 2923, 10, -4 }, { 551, 10, -4 }, { -28854, 10, -4 }, { -8595, 10, -4 }, { 15896, 10, -4 }, { -6025, 10, -4 }, { 17877, 10, -4 }, { 256, 10, -3 }, { 4221, 10, -4 }, { 1225, 10, -4 }, { -2479, 10, -4 }, { 9528, 10, -4 }, { 224, 10, -4 }, { 1884, 10, -4 }, { 873, 10, -4 }, { -3873, 10, -4 }, { 8134, 10, -4 }, { -1127, 10, -4 }, { 1434, 10, -4 }, { 224, 10, -3 }, { -483, 10, -4 }, { -1485, 10, -4 }, { -7312, 10, -4 }, { 12307, 10, -4 }, { -14414, 10, -4 }, { -6798, 10, -4 }, { 1282, 10, -3 }, { 3268, 10, -4 }, { -16692, 10, -4 }, { -11895, 10, -4 }, { 15286, 10, -4 }, { 24616, 10, -4 }, { -4051, 10, -4 }, { -15049, 10, -4 }, { 26633, 10, -4 }, { 19909, 10, -4 }, { 14819, 10, -4 }, { 1678, 10, -4 }, { -8939, 10, -4 }, { 12266, 10, -4 }, { -193, 10, -3 }, { 356, 10, -4 }, { -2545, 10, -4 }, { 19871, 10, -4 }, { -17955, 10, -4 }, { -23271, 10, -4 }, { -7573, 10, -4 }, { -14193, 10, -4 }, { 20663, 10, -4 }, { 3671, 10, -4 }, { -30224, 10, -4 }, { -36104, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043DE4CE00000008" }, { 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 { 1441109, 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 { 4585, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10258939 38 17679879373060507667", "10411042 1 17834957469454746298", "10595046 47 18343294856696644885", "10763959 59 17973445399974189757", "10937287 8 18339644559085091890", "11331351 85 17482839956932156778", "12107183 9 17478612309480977915", "12166972 35 17984419642430816419", "12422481 6 17676477372030175540", "12633257 1 16516244162284858968", "13590594 115 17760940540820178440", "13965767 371 18115014329736836132", "14040221 304 17897699133852015047", "14068700 675 17912924989825122410", "14294032 229 17905339772353014402", "14790565 3 18267303316891160008", "15082195 135 18411693254219599999", "15198563 99 17404025215343663334", "15420108 30 18264759038911003330", "15439362 3 18340488963294624932", "15538507 32 17403174197996940295", "15840311 113 18190465957752369173", "16988056 13 18192152590564794500", "17844677 252 18340492145612261707", "19053607 189 18410845568956851193", "19319366 153 18271799163791298903", "19427546 62 18410007775592782522", "1979834 28 18186808005880678301", "20567600 9 18337689537116652452", "21033648 144 18040989683188968741", "21033648 29 17095520639993363253", "21133410 127 18040719156042939188", "21133410 90 16755487137753937766", "21304303 282 17912350228859440510", "22149856 69 18264511593197712403", "23559900 14 18336831870833943451", "23929065 36 17335885164598418234", "245318 6 17824276001252454685", "376196 1 18334579066008402234", "4058900 60 18337398226980864288", "44317340 157 18337397037691953433", "44880168 125 13407612477878727744", "513532 50 18273222980358184116", "5171179 24 18045775689801245541", "6058803 2 18058726889368616867", "6523845 18 17906495269243009824", "6695519 79 18127710424398703859", "67856867 119 18341610352900263995", "9981440 41 18337113491833819513" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63521, 10, -2 }, { 1464, 10, -2 }, { 621, 10, -2 }, { 139, 10, -2 }, { 2144, 10, -2 }, { 463, 10, -2 }, { -46, 10, -2 }, { -1261, 10, -2 }, { -156, 10, -2 }, { -964, 10, -2 }, { -26, 10, -2 }, { -2, 10, -1 }, { -81, 10, -2 }, { -87, 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 { 1405292, 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 { 3409, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 8, 163, 83, 162, 176, 12, 76, 92, 57, 151, 170, 139, 23, 55, 161, 126, 38, 153, 165, 74, 96, 109, 27, 79, 147, 108, 10, 154, 174, 156, 112, 100, 66, 73, 171, 144, 164, 33, 46, 13, 56, 158, 140, 21, 146, 118, 175, 134, 130, 148, 103, 44, 150, 18, 152, 43, 82, 15, 124, 89, 125, 141, 91, 98, 20, 40, 101, 14, 173, 49, 69, 129, 138, 39, 111, 9, 172, 169, 93, 61, 157, 133, 28, 149, 58, 106, 72, 59, 114, 63, 127, 87, 121, 142, 110, 113, 155, 51, 4, 42, 70, 123, 2, 84, 97, 168, 136, 47, 132, 166, 37, 64, 160, 105, 122, 7, 131, 65, 68, 1, 120, 104, 88, 90, 143, 17, 135, 145, 41, 116, 86, 128, 50, 32, 167, 60, 95, 102, 34, 80, 77, 35, 81, 54, 36, 137, 159, 75, 94, 99, 62, 85, 71, 16, 78, 67, 53, 115, 45, 30, 117, 19, 24, 107, 22, 11, 48, 29, 26, 52, 25, 6, 119, 5, 31, 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 { "44", "1 -0.19", "10 0.37", "11 0.37", "12 0.37", "13 0.41", "14 0.1", "16 0.08", "17 -0.15", "18 0.31", "19 0.62", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "26 0.19", "27 -0.15", "28 0.08", "29 -0.15", "3 0.02", "30 0.28", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.84", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.84", "53 0.15", "54 0.15", "55 0.15", "56 0.36", "57 0.36", "6 -0.62", "7 -0.62", "8 -0.82", "9 0.37" } }, { 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 { 62, 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 { "9", "1 2 acceptor", "1 5 cation", "3 4 6 13 cation", "3 6 7 19 cation", "6 14 16 17 21 22 24 rings", "6 15 18 20 23 26 27 rings", "6 25 28 29 31 32 33 rings", "6 4 5 9 10 11 12 rings", "6 6 7 13 15 18 19 rings" } } }, count { heavy-atom 33, 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 1 } } }