5282102 -OEChem-04242413423D 52 55 0 1 0 0 0 0 0999 V2000 1.1523 1.8936 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8724 0.0082 -1.3449 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1571 2.0928 -0.8873 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1176 3.5288 1.3960 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6695 -0.4180 -1.2915 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0789 3.4190 1.9278 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9903 -1.6153 0.3154 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 1.8797 -1.6112 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6317 2.6715 -1.2394 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4995 -0.3334 1.0609 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9262 -5.5296 0.7048 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0126 1.6755 -0.1414 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3108 2.9265 0.3873 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0859 0.8610 -1.0442 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9432 2.5738 0.9770 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7208 0.6462 -0.3908 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1743 3.8200 1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3872 -0.2163 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7255 -1.3443 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4168 0.8328 -1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7535 0.5449 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9708 -0.6699 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2309 -2.4411 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7917 1.4707 -0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2303 -0.9675 0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 -2.4543 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -3.4665 -0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0503 1.1710 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2695 -0.0456 0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9155 -3.4922 1.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2638 -4.5044 -0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0425 -4.5173 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 1.0620 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2029 3.6506 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9741 1.3556 -2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0507 1.9235 1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8354 0.0042 0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9848 4.4855 0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6998 4.3798 2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8499 2.6255 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 4.4304 1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0446 -0.9226 -1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5417 2.9195 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3966 -1.9167 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9155 -1.6688 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2418 -3.4702 -1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8639 1.8861 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5148 -3.4916 2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3585 -5.3000 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7196 2.7745 -1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4723 -1.2139 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -5.3783 1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 40 1 0 0 0 0 4 13 1 0 0 0 0 4 41 1 0 0 0 0 5 14 1 0 0 0 0 5 42 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 8 20 2 0 0 0 0 9 24 1 0 0 0 0 9 50 1 0 0 0 0 10 29 1 0 0 0 0 10 51 1 0 0 0 0 11 32 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 44 1 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 27 31 2 0 0 0 0 27 46 1 0 0 0 0 28 29 2 0 0 0 0 28 47 1 0 0 0 0 30 32 2 0 0 0 0 30 48 1 0 0 0 0 31 32 1 0 0 0 0 31 49 1 0 0 0 0 M END > 5282102 > 0.8 > 1 50 41 3 43 30 37 48 31 49 33 40 4 36 32 38 22 39 8 45 5 27 47 12 34 6 2 35 19 42 13 44 24 26 23 25 28 15 46 29 21 17 20 7 16 18 14 11 10 9 > 45 1 -0.56 10 -0.53 11 -0.53 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.09 19 0.05 2 -0.36 20 0.47 21 0.09 22 0.08 23 0.03 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.68 30 -0.15 31 -0.15 32 0.08 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.45 51 0.45 52 0.45 6 -0.68 7 -0.16 8 -0.57 9 -0.53 > 5.2 > 19 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 6 1 12 13 14 15 16 rings 6 21 22 24 25 28 29 rings 6 23 26 27 30 31 32 rings 6 7 18 19 20 21 22 rings > 32 > 5 > 0 > 0 > 0 > 0 > 1 > 57 > 0050993600000001 > 102.6254 > 96.528 > 10074138 170 17618765290650650882 10165383 225 18336273443285990253 10290309 65 18409157836241186260 11014199 57 17619633484225554738 12156800 1 11271671524431862810 12160290 23 17320969172064703214 12422481 6 17969481763429018130 12633257 1 18051393365295910440 12741549 16 17623546680463118083 12788726 201 17400931795229495934 131258 43 17911242715797886606 13140716 1 18337952418979400203 14028597 1 18059585645850131880 140371 6 17403455174509602991 14114211 68 18116741593135470220 14790565 3 18263089970863568124 14955137 171 18267576902129187298 15230672 131 18263363746240211956 15475509 84 17907872704089553713 15927050 60 18339082700360092342 17980427 26 18270665545917597940 20028762 73 18050296065929985847 20642791 13 17765430237680759214 21033648 29 18197217168397271817 21120745 212 17476649676872622206 21304303 172 17405420001651314263 21796203 349 17979101313367765755 21927370 108 17616827526029962034 22182313 1 17749669589738553719 23558518 356 17620185872595399804 23559900 14 17973998458506943951 3298306 158 18410009927181032702 3411729 13 18260832570480931411 3418910 222 17758681049892165058 5265222 85 18189070840356416692 5385378 56 18410583868293225273 6442390 28 18264772240727886916 6679774 75 18114731708125626122 81228 2 17398943263782962910 9777508 108 17908141328080554394 > 593.98 9.3 6.57 1.41 10.38 6.22 0.15 -4.89 0.87 -8.96 2.33 -0.38 -0.53 0.69 > 1306.578 > 316 > 2 5 10 $$$$