60194069 -OEChem-05052403003D 70 75 0 1 0 0 0 0 0999 V2000 1.9996 -3.8347 -1.5003 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4212 -4.4143 -0.1138 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4434 4.6317 0.8057 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0826 1.6133 -0.5480 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2694 -2.0067 0.5006 N 0 0 2 0 0 0 0 0 0 0 0 0 1.4287 2.7180 -0.0283 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4637 -1.5697 0.2435 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4102 0.4542 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4064 -0.7002 1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3096 1.7102 1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1739 0.7562 -0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8353 -0.0479 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1279 -2.5236 0.5641 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1130 -1.4029 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 2.9648 0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4948 1.5206 -0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0750 0.6276 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7721 3.2815 -0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 3.6179 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2228 -2.9596 1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0728 -0.3522 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3332 -3.6041 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0319 4.1260 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5888 2.0519 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8527 2.8409 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4626 1.9717 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4250 -0.0549 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 -2.7673 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8104 2.2845 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7766 1.2841 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9268 -3.2233 -0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5829 -2.1319 1.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2138 -3.0437 -1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8700 -1.9525 0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1855 -2.4083 -0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0248 0.5429 -0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4552 -0.3894 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0774 -0.8035 2.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4066 1.5214 2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2612 1.9236 1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5454 1.3573 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -0.1650 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3185 -2.9397 1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2853 3.7835 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5562 3.2979 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7971 1.8142 -1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2711 0.8673 -0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5626 3.2692 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9440 -2.4590 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9496 -4.0010 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2266 -2.8992 2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4737 -4.2691 -0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5457 -3.1693 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2264 4.9415 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1108 4.5110 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5255 1.8281 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4443 1.1304 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1538 2.6937 -1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7231 2.7058 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7329 2.7734 -0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1277 -0.8789 -0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0970 3.3237 -0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5518 -5.0812 -0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3522 -1.7722 2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4589 -3.3983 -2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6262 -1.4565 1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1874 -2.2676 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0113 0.9845 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0729 0.0295 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8335 -0.1473 -1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 22 1 0 0 0 0 2 63 1 0 0 0 0 3 19 2 0 0 0 0 4 30 1 0 0 0 0 4 36 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 15 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 16 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 13 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 21 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 48 1 0 0 0 0 20 28 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 27 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 29 2 0 0 0 0 26 60 1 0 0 0 0 27 30 2 0 0 0 0 27 61 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 32 64 1 0 0 0 0 33 35 1 0 0 0 0 33 65 1 0 0 0 0 34 35 2 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 M END > 60194069 > 1 > 1 73 25 14 72 33 77 46 66 22 49 39 71 53 5 34 76 26 36 65 60 78 38 17 47 67 68 32 21 31 41 19 3 52 61 64 6 11 63 4 74 45 55 8 15 56 20 48 42 43 54 69 37 70 51 30 18 57 16 58 62 2 59 44 75 35 13 27 7 29 23 10 50 40 24 28 9 12 > 39 1 -0.19 12 -0.18 13 0.45 14 -0.33 15 0.3 16 0.3 18 0.05 19 0.58 2 -0.68 20 0.41 21 -0.15 22 0.28 26 -0.15 27 -0.15 28 -0.14 29 -0.15 3 -0.57 30 0.08 31 0.19 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.28 4 -0.36 49 0.27 5 -0.81 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.4 64 0.15 65 0.15 66 0.15 67 0.15 7 0.03 8 0.18 9 0.27 > 8.4 > 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 4 18 23 24 25 rings 5 7 12 14 17 21 rings 6 17 21 26 27 29 30 rings 6 28 31 32 33 34 35 rings 6 5 8 9 12 13 14 rings 6 6 8 10 11 15 16 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967D1500000001 > 102.3552 > 66.147 > 10050765 1 18336264643673473651 10190108 129 17617952760865778795 10290309 65 18050855716820886321 10675989 125 18337114462253789008 10816530 90 18333725797661362552 1100329 8 18409165489456000874 11227688 84 17477473679038719943 11297010 23 18340198678475386597 11578080 2 17315324107490122750 11763715 3 17473568861927988486 12058002 1 17415867724395074555 12156800 1 16055457565610529078 12788726 201 17902799552816668330 13540713 4 18114474443868447779 1361 2 18339922610994161610 140371 6 18198633141725976715 14068700 675 18195248811308764052 14117953 113 18412544289494888342 14725015 67 18189326893558721976 14790565 3 18337675200652558881 14955137 171 18267590100695290483 15001296 14 18334293154129669953 15082195 135 18342747273973250238 15351339 4 18410012092082524672 15400415 2 18050009093200197564 15439362 3 18409165519589499421 15444296 7 18059844061211039031 15664445 248 18266743476541631098 15927050 60 18267583688098146831 16067689 134 17835535820707359788 16067689 302 18410859902364458423 18681886 176 18340476760912982643 20642791 35 18335423448331647970 21133665 82 18119817052973817268 21781055 127 16845304783524305961 22311459 1 18265049125350435539 23559900 14 18341886372915022672 244849 19 17677072203604320345 24771293 8 18199738155470207216 24771750 20 18335711571369068301 3178227 256 18337680698965403499 3298306 158 18267029538732928260 3411729 13 18261108599591916216 350125 39 18191302685831379509 4017518 198 18270410516141316140 469060 322 17835523717367070914 5085150 59 18269270348179256760 532947 4 18409455803817960056 53794403 172 18408605859675400820 6004065 56 18341045216808722959 6669772 16 18411422846856880741 6700243 42 17051630158399510870 9982175 49 17983315741442059505 > 701.04 14.06 6.55 1.09 16.82 0.31 -0.05 6.66 3.73 -9.42 0.59 -0.72 -0.36 0.06 > 1530.03 > 384.6 > 2 5 10 $$$$