60184930 -OEChem-04242422123D 77 82 0 1 0 0 0 0 0999 V2000 0.9348 -4.3893 -1.4289 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9871 -2.9494 -1.6751 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1021 3.8895 0.5787 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6289 2.7738 0.3239 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8745 2.7761 -0.4471 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3529 -2.2008 0.5439 N 0 0 2 0 0 0 0 0 0 0 0 0 1.7016 2.1859 -0.1636 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9323 -1.0407 0.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5344 0.3441 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -0.9293 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0342 0.1308 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1618 1.5806 1.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0604 0.4840 -0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5724 -1.1412 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8226 -2.4293 0.6464 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5330 2.6946 0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5076 0.9723 -0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1227 1.0322 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2948 0.2682 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4065 -3.3078 1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2610 -3.4716 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 2.8677 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2432 2.4217 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0506 2.2863 -0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8888 -2.1083 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5674 0.8221 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7924 -3.4098 0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7886 1.2348 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9952 3.3834 -1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5087 2.9899 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6533 2.1998 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7338 1.8661 0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9400 3.8683 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9817 -3.9538 -0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8882 -2.9589 1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -4.0468 -1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1733 -3.0521 0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3626 -3.5960 -0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0093 1.9129 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2606 -0.9368 2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1456 -0.8304 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0377 1.9915 1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5271 1.2773 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 -0.4616 -1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 1.1992 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 -2.7944 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1338 3.1402 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8242 3.4966 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1764 0.1920 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7845 1.1865 -1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0692 -4.2795 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 -3.2219 2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3124 -3.7478 -0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7111 -4.4111 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3698 3.0637 -0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6694 1.8129 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7799 -1.7073 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4700 -2.8599 1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1582 -2.5283 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4257 0.1633 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3852 0.6217 -0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1016 0.5608 0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4418 4.2308 -1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6061 2.9633 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5889 4.0618 -0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2514 -3.6228 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1868 2.3866 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3364 1.0861 1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6961 4.5256 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4356 4.4519 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7564 -2.5336 2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4137 -4.4699 -2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0264 -2.6998 1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3631 -3.6678 -0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8940 2.5377 -0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1291 1.4394 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9835 1.1823 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 21 1 0 0 0 0 2 66 1 0 0 0 0 3 22 2 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 31 1 0 0 0 0 5 39 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 17 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 15 21 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 24 1 0 0 0 0 23 30 2 0 0 0 0 23 55 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 31 2 0 0 0 0 26 60 1 0 0 0 0 27 34 1 0 0 0 0 27 35 2 0 0 0 0 28 32 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 33 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 31 1 0 0 0 0 30 65 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 36 2 0 0 0 0 35 37 1 0 0 0 0 35 71 1 0 0 0 0 36 38 1 0 0 0 0 36 72 1 0 0 0 0 37 38 2 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 M END > 60184930 > 1 > 3 114 85 21 55 100 86 39 111 29 121 47 106 70 131 126 27 90 24 82 88 51 11 75 99 87 65 52 129 110 46 17 67 103 68 45 124 41 25 101 23 32 13 78 102 94 83 49 42 62 98 132 14 6 33 73 77 20 79 119 104 80 48 54 69 127 58 56 59 4 133 89 84 117 128 135 115 28 2 5 1 112 113 92 10 60 105 130 18 57 66 97 50 38 123 120 15 35 19 81 93 44 7 71 53 76 43 9 37 118 12 36 61 107 109 72 95 116 74 40 26 63 134 108 125 22 8 16 64 30 122 96 91 31 34 > 42 1 -0.19 10 0.27 11 -0.18 14 -0.33 15 0.45 16 0.3 17 0.3 19 -0.15 2 -0.68 20 0.41 21 0.28 22 0.57 23 -0.15 24 0.06 25 0.26 26 -0.15 27 -0.14 3 -0.57 30 -0.15 31 0.08 32 0.28 33 0.28 34 0.19 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.28 4 -0.56 5 -0.36 55 0.15 6 -0.81 60 0.15 65 0.15 66 0.4 7 -0.66 71 0.15 72 0.15 73 0.15 74 0.15 8 0.05 9 0.18 > 8.8 > 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 cation 5 8 11 14 18 19 rings 6 18 19 23 26 30 31 rings 6 27 34 35 36 37 38 rings 6 4 24 28 29 32 33 rings 6 6 9 10 11 14 15 rings 6 7 9 12 13 16 17 rings > 39 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396596200000003 > 117.5332 > 66.147 > 10050765 1 18408041806511782315 10190206 1 18197487644711070469 10290309 65 18267309922350563729 10675989 125 18338241444640616136 10864689 126 18340219501394403878 1100329 8 18264209102086438467 11297010 23 18411408493393117885 11513181 2 18343579625180575471 11763715 3 17186181768134429086 12156800 1 16055731305177319662 13540713 4 18114758066418373243 14028597 1 17701285691562951747 140371 6 17982177721152967251 14068700 675 17910955743167246666 14117953 113 18340204077955937710 14659021 117 17406260509924713168 14725015 67 17693095575339541090 14937079 2 18192993721249430257 15001296 14 18334574590620454099 15400415 2 18266180724294219200 15439362 3 18336827498599550629 15444296 7 17987783121525560199 15664445 248 18121499055543095858 15927050 60 18339360863436501815 16067689 134 17476090024694987584 16067689 302 18411139139779077015 19053607 189 18338230600676511968 20554085 129 18201144529531967768 20642791 35 18336829680653855714 21033648 29 18198334263611088896 21133665 82 18264213685929522396 22311459 1 18120659286916051619 23559900 14 18340762624686646434 244849 19 17678201359154246233 24771293 8 18054777391207411602 24771750 20 18335995189581737517 3298306 158 18339368560339233854 3411729 13 18333729104659365696 38695281 34 18410574032881511714 4017518 198 18342184401814043750 5085150 59 18268986656867091432 5265222 85 17975989966170407244 53794403 172 18336547114253869574 6036956 94 17684654616294374476 6669772 16 18411703179525238933 99344 41 18409163333857100480 9981440 41 18189905385996552361 > 756.91 14.88 7.12 1.17 10.65 3.47 -0.11 -15.42 -1.55 -8.83 -1.2 -0.73 0.56 0.43 > 1648.299 > 415.5 > 2 5 10 $$$$