60193678 -OEChem-04242422173D 74 79 0 1 0 0 0 0 0999 V2000 -8.5161 0.5426 -1.2864 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1721 -3.7797 1.5757 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1606 -3.0920 -0.6954 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7742 0.8923 -1.9382 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6043 5.8407 0.4219 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3299 -2.2431 0.0536 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1363 0.9906 0.2092 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1402 -0.3011 -0.8217 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9989 0.5616 0.3467 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7816 -0.3153 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2657 -1.7846 -0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 0.5437 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0263 0.1884 -1.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1716 -0.2892 0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5886 -1.4623 0.0598 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2410 -0.0150 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3406 -0.4730 -2.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5409 -0.9097 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1562 1.9646 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9936 -4.2843 0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2595 -3.4265 0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5028 2.2087 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0012 -5.6771 1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 -5.0104 -0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5090 -1.8971 -1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1562 -6.1664 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2861 3.0751 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5328 0.8166 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0205 3.4955 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3530 0.4168 -0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7891 4.3676 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1382 4.5730 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3931 0.6700 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 5.9853 0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2862 0.5498 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8725 0.8976 1.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6587 0.6570 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2449 1.0051 2.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1380 0.8845 1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4144 -2.4582 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6887 -1.8551 -1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6364 0.0334 -2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1427 1.2678 -1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3345 0.7506 0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2920 -0.7962 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0813 -1.6573 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2445 -1.5465 -2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8416 -0.0328 -2.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1738 -0.8140 1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4592 -1.9846 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 -3.7214 0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9852 -6.1565 1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5139 -5.7420 2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0898 -4.5484 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7005 -5.2827 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2862 -1.1589 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9603 -2.0813 -2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9247 -6.0692 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3776 -7.1740 -0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2253 2.9465 -0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1298 1.0321 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7286 -0.1965 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7889 1.5083 1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0764 3.5992 0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 5.2146 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7369 -3.3562 -1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4267 0.6061 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1936 7.0566 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6105 5.6348 -0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2735 5.5109 1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9717 0.3452 -1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1874 0.9934 2.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6182 1.1824 3.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2065 0.9681 1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 21 2 0 0 0 0 3 25 1 0 0 0 0 3 66 1 0 0 0 0 4 30 2 0 0 0 0 5 32 1 0 0 0 0 5 34 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 7 16 1 0 0 0 0 7 22 1 0 0 0 0 7 28 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 30 1 0 0 0 0 9 30 1 0 0 0 0 9 33 1 0 0 0 0 9 67 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 18 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 15 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 22 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 51 1 0 0 0 0 22 29 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 31 2 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 32 2 0 0 0 0 29 64 1 0 0 0 0 31 32 1 0 0 0 0 31 65 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 37 1 0 0 0 0 35 71 1 0 0 0 0 36 38 2 0 0 0 0 36 72 1 0 0 0 0 37 39 2 0 0 0 0 38 39 1 0 0 0 0 38 73 1 0 0 0 0 39 74 1 0 0 0 0 M END > 60193678 > 1 > 1 83 5 47 92 37 67 12 30 49 24 39 10 72 76 22 13 61 86 32 70 91 52 16 14 38 65 87 88 48 73 21 63 78 31 71 53 45 69 79 90 9 15 68 46 23 77 82 84 7 54 81 50 59 64 74 29 28 27 20 26 11 55 94 19 57 60 25 18 58 33 6 51 62 43 41 35 80 75 34 36 40 3 56 42 85 89 8 4 2 95 66 17 93 44 > 42 1 -0.19 10 0.18 11 0.3 12 -0.18 15 0.48 16 -0.33 17 0.3 18 0.3 2 -0.57 20 0.05 21 0.58 22 -0.15 25 0.28 27 -0.15 28 0.26 29 -0.15 3 -0.68 30 0.69 31 -0.15 32 0.08 33 0.12 34 0.28 35 -0.15 36 -0.15 37 0.19 38 -0.15 39 -0.15 4 -0.57 5 -0.36 6 -0.66 60 0.15 64 0.15 65 0.15 66 0.4 67 0.37 7 0.05 71 0.15 72 0.15 73 0.15 74 0.15 8 -0.66 9 -0.55 > 9.4 > 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 9 donor 4 20 23 24 26 rings 5 7 12 16 19 22 rings 6 19 22 27 29 31 32 rings 6 33 35 36 37 38 39 rings 6 6 10 11 12 15 16 rings 6 8 10 13 14 17 18 rings > 39 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03967B8E00000001 > 115.8573 > 66.15 > 10411042 1 18196373607546291702 10675989 125 18342177821123299536 10816530 23 18337111297306478627 11377469 6 17772754862174962153 11505856 67 17036155025975082245 11763715 3 17618531795022817327 12128747 34 17970064449100445813 12522641 24 18337395946733044473 12677640 9 17474106978660501229 13782708 43 17532373067844188915 13785724 45 17622734120206948111 14400156 188 18263656073434287003 14415360 78 18264201577377413772 14849402 71 18412552002507461700 15131766 46 18127679630047926861 15439362 3 18268993253737112164 15444296 8 17046279895985010535 15484559 13 18341620287149817694 15950262 2 15839263879785687330 16096371 109 18408605864171088497 19301679 30 17834955266099678066 19319366 153 18343017826594692201 19427546 62 18338234989230429834 22033318 11 17698745614209088177 22122407 14 18271261473326860849 23845131 108 18192710261755190083 27425 322 18270964664472085669 3178227 256 18334858273659280298 397830 11 18188781686015259665 4516262 110 18268985556776293341 5309563 4 17832984945246440899 6697151 62 17757806976400907519 70251023 43 18054516799063813910 86090 222 17314531244396636555 9896288 288 17546729713285209028 > 751.93 16.53 8.64 1.46 45.3 4.1 -0.14 -14.49 3.54 -16.64 2.9 1.82 0.34 0.22 > 1636.987 > 413.2 > 2 5 10 $$$$