53301248 -OEChem-04262418223D 56 60 0 1 0 0 0 0 0999 V2000 -1.7931 -5.8440 0.2132 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6128 1.8943 1.5771 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 0.9541 -2.0950 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3682 2.4397 1.5425 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3226 0.2862 -0.0269 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1604 0.4365 0.4520 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2138 -0.2281 0.7653 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6178 0.3291 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 -0.6213 0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0966 -1.6907 0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3113 0.7500 -1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4729 -1.9081 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 -0.6126 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1509 1.7635 0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 0.6739 -1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1962 0.8064 -1.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 1.7066 1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9903 -0.5423 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5445 1.8311 1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5188 0.8887 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7623 -2.7532 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5779 1.0264 -1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0170 -3.1785 0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3609 1.0726 -3.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2227 -4.0374 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1571 -4.2489 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7369 1.2928 -2.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6290 1.3051 -3.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8929 3.0723 2.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3789 3.1358 2.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4434 -0.0904 1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5211 -0.0146 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3574 -0.5507 2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1590 -0.5994 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -0.3742 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2974 -1.6511 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4689 2.3991 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2044 2.2076 -0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 -0.9444 1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6822 -1.1749 -0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9224 2.8584 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4836 1.5671 2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4872 0.9117 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6907 1.2394 -0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8261 -2.6558 0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4662 1.0407 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0862 -3.3276 0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4914 1.1151 -3.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8926 -4.8759 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7257 1.4928 -3.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7484 1.5129 -4.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 3.9569 1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3382 3.0359 3.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6291 4.0266 3.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7044 2.2482 3.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9474 3.1537 1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 17 1 0 0 0 0 2 29 1 0 0 0 0 3 15 2 0 0 0 0 4 17 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 31 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 11 16 1 0 0 0 0 11 22 2 0 0 0 0 12 23 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 16 24 2 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 25 2 0 0 0 0 21 45 1 0 0 0 0 22 27 1 0 0 0 0 22 46 1 0 0 0 0 23 26 2 0 0 0 0 23 47 1 0 0 0 0 24 28 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 53301248 > 0.8 > 1 9 8 3 11 10 2 13 6 5 12 7 4 > 31 1 -0.18 10 -0.14 11 -0.14 12 -0.14 15 0.54 16 0.09 17 0.66 2 -0.43 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.18 27 -0.15 28 -0.15 29 0.28 3 -0.57 4 -0.57 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 6 0.2 7 0.44 8 0.3 9 0.14 > 5.6 > 7 1 3 acceptor 1 4 acceptor 5 6 7 9 10 12 rings 6 10 12 21 23 25 26 rings 6 11 16 22 24 27 28 rings 6 5 6 7 11 15 16 rings 6 8 13 14 18 19 20 rings > 30 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 032D500000000001 > 84.6334 > 35.828 > 10721379 63 17327978150569110695 10764073 3 16754327097663099075 107951 10 18058465234953944304 11421498 54 17701790277416491533 11552529 35 18267301122452632458 11578080 2 17901648685938334548 11582403 64 17487902202786913113 12058002 1 18271538566851107501 12160290 23 18116167716843782986 12173636 292 18342461434887481624 12422481 6 17677347008612916065 12633046 712 18341615945628328036 12788726 201 17905639891766828875 13004483 165 17392456089787712190 13009979 54 17830191446913705042 133893 2 17544730366668426338 13965767 371 18043263344032756448 14400156 96 17469920712781882473 14863182 85 17831907561774321523 15219462 58 18058730355227921932 15324884 4 17315633994081041462 15878777 1 12743914578941098893 17980427 26 17910678665662027597 1813 80 17318999929796857698 19319366 153 17914052001980886409 20600515 1 17977672231402376335 20602899 9 18191558935520688054 21756936 100 18130787850413147816 22182313 1 17243868848455406983 229495 10 17619622484608834857 23419403 2 17260721453921466549 23559900 14 18339629110884079784 238 59 17466471570284338646 25222932 49 18058464119286003049 27425 322 18059579022932167001 3380486 145 17604430837522537620 3552219 110 17612884003507856984 376196 1 16376311297545431412 4340502 62 18197234559226034849 469060 322 17240485848455176784 497634 4 18191874637888820308 57527358 35 15837279093899743658 59755656 520 18341618066550861824 > 596.67 6.91 5.48 2.99 11.16 9.56 2.62 -4.11 -3.23 -6.42 -2.58 -3.33 -3.94 -0.76 > 1306.822 > 323.5 > 2 5 10 $$$$