2952188 -OEChem-05062423463D 55 59 0 0 0 0 0 0 0999 V2000 6.8544 -0.0976 -0.9995 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 -1.5844 -1.9423 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3211 -0.6625 -0.1679 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0772 -1.2268 -0.3873 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4362 0.8921 -0.5873 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7457 1.2562 -0.5709 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0285 1.3036 -0.2473 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3466 1.5553 1.1250 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5141 2.1382 0.6841 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2859 0.1617 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8316 -1.3176 -1.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5648 -0.6297 0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1149 -2.0852 -1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0397 -0.3377 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9969 -1.2484 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3576 -1.0516 -0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3483 -0.8724 0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2804 -0.1456 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6669 0.3916 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6220 -2.5153 0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3122 -1.7664 0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0145 0.9172 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5868 -3.3962 1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9294 -3.0224 1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8064 0.7092 -1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 1.6309 0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1055 1.2153 -1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8203 2.1368 0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6125 1.9291 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7666 0.9936 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0014 2.4702 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4582 2.2588 1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5174 1.0599 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8571 0.4861 1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0915 -2.0154 -1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 -0.5530 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3575 -1.4556 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2984 0.0190 1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5379 -2.4911 -1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9034 -2.9310 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8513 0.8597 -0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4273 -0.5482 0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5852 -2.8421 0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3688 -1.5137 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2912 -4.3739 1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6787 -3.7096 1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4258 0.1553 -2.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9162 1.8019 1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7123 1.0483 -2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2035 2.6928 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9971 3.4804 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4440 2.5092 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6519 1.8371 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6181 1.0162 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4998 2.8793 2.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 30 1 0 0 0 0 2 16 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 14 2 0 0 0 0 6 19 2 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 54 1 0 0 0 0 8 30 2 0 0 0 0 8 32 1 0 0 0 0 9 32 2 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 20 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 31 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 55 1 0 0 0 0 M END > 2952188 > 1 > 1 42 32 43 63 23 64 20 28 58 53 49 17 67 12 33 50 55 61 29 25 27 65 39 19 68 51 36 44 21 15 22 52 37 5 41 57 59 2 9 34 8 18 38 56 60 14 26 35 66 47 40 31 62 11 24 10 46 4 48 16 6 7 45 13 54 3 30 > 39 1 -0.29 10 0.37 11 0.37 12 0.3 13 0.3 14 0.41 16 0.57 18 0.29 19 0.31 2 -0.57 20 -0.15 21 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.14 3 -0.84 30 0.24 31 0.14 32 0.37 4 -0.66 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.31 50 0.15 54 0.27 55 0.15 6 -0.31 7 0.3 8 -0.57 9 -0.71 > 7.2 > 11 1 2 acceptor 1 6 acceptor 1 7 donor 3 3 5 14 cation 3 7 8 30 cation 3 8 9 32 cation 5 7 8 9 30 32 rings 6 15 17 20 21 23 24 rings 6 22 25 26 27 28 29 rings 6 3 4 10 11 12 13 rings 6 5 6 14 15 17 19 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 002D0BFC00000001 > 104.8256 > 58.705 > 10 15 17821728312466780072 10835480 77 18342178864889107002 10930396 42 17967244304263695053 11007060 377 18268723731485237593 11135609 187 18263925454552192221 11315181 36 17989208149125184281 11408170 108 11097858480546971769 11409948 8 18334588949798626393 12166972 35 14261057758729180827 12616971 3 16008755731748216926 12838862 33 17894906305381293277 13911987 19 17132117939788736774 14118638 360 12895080582919721900 150020 25 18272378573013719542 15320295 198 18200594813021839560 15461852 350 17774998033283363807 17093844 174 18261114101460937803 1754911 235 17632576050708474564 1818759 1 10231751210335798772 21033648 29 18411985771452298902 21150785 3 16343702132007053924 21792965 270 18267875054268951169 23559900 14 18411139143034554259 23576562 1 17345460656203149060 24771293 8 18409164398808776957 4073 2 18410578383372756738 4169191 19 17989495121132585176 4403749 210 18271525407098049382 504579 68 14548734023885380120 54039377 194 8502654822664946512 58083652 198 17489878116341606594 5937810 71 17703515381402520137 6009941 240 18408605889861426562 636775 72 18411982446900075241 636775 8 12967123947668019477 6669772 16 18191312577141816055 9953998 17 18040433313193775872 > 621.66 28.64 3.18 1.38 39.75 1.39 0.12 -30.59 -2.07 -2.83 -1.24 0.62 0.27 3.81 > 1349.351 > 341.1 > 2 5 10 $$$$