52108553 -OEChem-05112411473D 52 55 0 0 0 0 0 0 0999 V2000 4.3937 -1.3613 1.3586 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 0.2341 -0.2903 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0894 0.0696 -0.1778 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1293 1.1076 0.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -1.2035 -0.4364 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2013 2.1413 0.6573 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9478 1.3971 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1122 -1.0151 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6072 1.3155 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7176 -1.0904 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1708 0.3137 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4784 -0.0101 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9608 -0.4857 0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7712 1.2032 -1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4695 0.9874 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1542 -0.1870 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3634 -1.2889 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3512 -0.3958 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1617 1.2934 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9517 0.4939 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5553 -0.2879 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0131 -2.4819 -0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1783 -1.4922 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4060 -2.5903 -0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6399 3.0839 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5069 2.3866 2.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2799 -2.1371 2.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7761 1.4488 -1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 2.3265 -0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0083 -1.0790 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6699 -1.8876 -0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7647 1.3687 1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 2.1938 -0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7947 -1.1304 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 -2.0285 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1874 1.8289 -1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0293 -0.9836 1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6297 1.9832 -1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0344 0.5643 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1852 0.5514 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4314 -3.3561 -0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2601 -1.5745 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8843 -3.5342 -0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8004 3.3895 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4108 2.6414 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0572 3.9924 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8345 1.4703 2.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6202 2.7645 2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3078 3.1243 2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8996 -2.8038 1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8755 -1.5069 2.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6592 -2.7764 2.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 27 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 12 1 0 0 0 0 4 15 2 0 0 0 0 5 12 2 0 0 0 0 5 17 1 0 0 0 0 6 15 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 52108553 > 0.8 > 1 19 4 25 22 17 10 8 6 29 23 2 9 12 16 30 5 7 13 32 28 3 34 11 26 24 21 33 14 27 18 20 31 15 > 34 1 -0.36 10 0.37 11 0.1 12 0.72 13 0.08 14 -0.15 15 0.41 17 0.31 18 -0.15 19 -0.15 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.37 26 0.37 27 0.28 3 -0.84 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.62 6 -0.84 7 0.37 8 0.37 9 0.37 > 5.2 > 7 1 1 acceptor 1 2 cation 4 3 4 5 12 cation 6 11 13 14 18 19 20 rings 6 16 17 21 22 23 24 rings 6 2 3 7 8 9 10 rings 6 4 5 12 15 16 17 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 031B1D0900000001 > 136.71 > 35.554 > 10 15 18336558123015120777 10299344 5 18334577966343721574 10319926 262 17988634203517337659 10411042 1 17983012543322572831 10595046 47 18334012826252053620 10912923 1 18334576837014943826 11059845 2 17622996907891100936 11101153 10 18265336286231077501 11315181 36 18410858789165906485 11524674 6 16056604295956004007 11545043 162 17775564255922782264 11963148 33 18272082851030466174 12107183 9 17903068941486161986 12166972 35 18337393845756285988 12236239 1 18333449850222977382 12403259 415 16845572024061408594 12616971 3 18041560239687525266 13073987 5 18408037425090966504 13533116 47 18040990748673368874 13631057 29 18271524290870243103 13782708 43 17203603826113219230 13785724 45 17758673344388156554 14068700 675 18271240651298347053 14251764 18 18408044021801991476 14341114 328 18408884010368835226 14347332 77 18339636837060779111 14856354 85 18341899653339602039 15183329 4 18409449193404206390 15250474 111 18334566954280196626 15419008 47 16702023084284142712 1577012 14 18335141969080971572 16990350 14 16833776188399764569 17844677 252 18202005477238080320 17857418 61 18334572460169222290 18681886 176 18201441432737735972 18927931 339 18059575832482986327 19377110 9 18408046208009112163 19427546 20 18410575098518730477 20511986 3 18335410254054958192 21033648 29 16487248850901211138 21065198 48 18334011679390472338 21130935 74 18342174441484690650 21236236 1 18413392038223266085 21267235 1 18341056332373982487 220451 1 18334863792523080248 22061861 79 16081082667290054282 2303208 19 16558757818970668726 23081809 10 18186804682140006060 23522609 53 18190205458583510092 23559900 14 18198615730635453513 23569943 247 16806994451963420842 24771293 8 18261396698258192860 249057 25 18187936117764230932 25147074 1 18335140886131852641 3004659 81 18334295371103155326 335352 9 18342454864494568173 34797466 226 17203054088207044372 350125 39 18341614841294224861 3633792 109 17458332044971201879 3663271 9 18409164407572193722 397830 11 15840411774003923022 4015057 19 17458915936615731880 4073 2 17749677410573351602 4214541 1 18413953884428328877 4325135 7 18408887360195289614 497634 4 18333446564973845141 5104073 3 18411417306407046032 531348 171 17750501915439733967 6327066 14 18191584139323380309 67856867 119 18337673147437067701 > 524.87 18.91 2.72 1.26 12.45 0.47 0.63 -1.71 0.18 -4.43 0.36 1.06 0.01 -3.8 > 1139.117 > 286 > 2 5 10 $$$$