71518192 -OEChem-04252408243D 54 58 0 1 0 0 0 0 0999 V2000 -0.0949 -2.2957 -1.7289 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6202 0.0629 0.0897 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9989 -1.2625 -0.7671 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.6495 -0.6683 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8239 -0.0479 -0.0792 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6508 0.8046 -0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 -1.1423 0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5243 0.7767 0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4590 -0.1421 -1.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9111 -2.0193 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 0.4457 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1476 1.2204 0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7646 1.8063 1.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1339 -1.2962 0.2138 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2397 1.0765 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3964 2.2411 1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0379 -1.4531 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6996 2.5264 2.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0857 -2.4810 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0157 2.3084 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2196 -2.4685 -0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8251 -3.5810 1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5346 3.2071 -1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2239 2.5611 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0932 -3.5560 -0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6986 -4.6684 1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2615 4.3585 -1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9509 3.7124 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8326 -4.6560 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4696 4.6112 -0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3192 1.3150 0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1891 1.5704 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2278 -1.7262 1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6774 -0.8510 1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2866 0.4111 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 -0.5188 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2697 -2.4527 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3335 -2.8545 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5240 -1.8756 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7743 2.0505 1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6842 -1.2546 1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9009 -0.9126 -1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4140 2.8406 2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8834 3.3225 2.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4401 -1.6306 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 -3.6043 1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5975 3.0206 -1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6083 1.8703 1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9746 -3.5478 -1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 -5.5254 1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8875 5.0577 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8914 3.9096 0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 -5.5032 0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0357 5.5077 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 39 1 0 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 4 42 1 0 0 0 0 5 14 1 0 0 0 0 5 15 2 0 0 0 0 6 9 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 18 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 41 1 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 22 26 2 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 23 47 1 0 0 0 0 24 28 2 0 0 0 0 24 48 1 0 0 0 0 25 29 2 0 0 0 0 25 49 1 0 0 0 0 26 29 1 0 0 0 0 26 50 1 0 0 0 0 27 30 2 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 71518192 > 0.8 > 1 2 > 45 1 -0.57 10 0.27 11 0.12 12 0.09 13 -0.15 14 0.45 15 0.28 16 -0.15 17 0.57 18 -0.15 19 -0.14 2 -0.84 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.9 30 -0.15 39 0.36 4 -0.55 40 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.7 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.37 7 0.37 8 0.1 9 0.27 > 4.6 > 11 1 1 acceptor 1 2 cation 1 3 cation 1 3 donor 1 4 donor 1 5 acceptor 6 19 21 22 25 26 29 rings 6 2 3 6 7 9 10 rings 6 20 23 24 27 28 30 rings 6 8 11 12 13 16 18 rings 7 4 5 11 12 14 15 17 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 7 > 044347F000000001 > 120.614 > 55.836 > 10165383 225 18122630453050606373 10764073 3 17988104239308388035 1100329 8 17907006283951546610 11578080 2 18412820297026574272 11991303 11 18263658263697854662 12160290 23 18125972014910355321 12293681 160 17699561438361476616 12403259 226 18200028580873951578 12549972 3 17845917590079685088 12788726 201 18261104218398597314 131258 43 17904505230527213892 13540713 4 18059567023579123112 13617811 41 17904766931459195236 13690498 29 18270411593640011126 13757389 114 18263098629607411964 13785724 45 18050580830687945891 14022347 108 17973709569910116339 140371 6 17688590889485858595 14068700 686 18268430325379638804 14725015 67 18339067302849653794 14790565 3 18048878489986667309 14866123 147 18410854318089588755 14955137 171 17112124699443303425 15230672 131 18046352921154474190 15422964 175 17977655742948885683 15664445 248 17544770378773984892 15775530 1 18199449108297952696 15927050 60 18194962933648521535 19301676 85 17477220331913860798 19319366 153 17764298454048613653 19427546 20 18409460184974661748 1979834 28 17405704165108624473 20739085 24 17259610977179302920 20775438 99 17762293232581585469 21033648 29 18194391204803221968 21120745 212 18191604140067829173 22033318 11 17691449525783568179 23559900 14 17613715238361664843 24180151 248 17980778339367595676 3103668 31 18334286583884657933 3298306 158 18053374405843841804 3383291 50 17692810394196970682 340366 18 18117286865636880660 38695281 34 17903636280874963089 3886686 26 17761724621728698008 4058900 60 17763191245512570609 4144715 1 17612308963659789219 4409770 3 18408888399957091979 44802255 64 17898867755286321476 508706 21 18342179920986975238 513202 73 18261128360736699107 57527585 21 17027163065670599652 59025328 239 17125040542270104943 613672 6 17977366563038593203 6669772 16 17909266875536750879 6679774 75 17538270749057124163 7399639 24 17839446028037802168 9658208 31 18341320089993678816 9831232 110 17544753890817288439 > 591.59 9.66 7.23 1.44 13.13 0.19 -0.15 4.66 2.38 -13.71 0.25 0.75 -0.59 1.96 > 1303.465 > 313.9 > 2 5 10 $$$$