72676410 -OEChem-05112401583D 62 65 0 1 0 0 0 0 0999 V2000 9.7747 2.0967 0.4252 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4872 -2.5918 -0.9107 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5074 -1.0229 -3.1523 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4740 -1.6342 0.1419 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9287 4.8608 0.0396 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4739 -0.4993 -0.0964 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8681 -2.5203 -0.0125 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4233 0.7093 0.0158 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6790 -2.6327 1.0521 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1929 -1.4300 1.2852 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6211 -1.6629 -0.1127 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9464 -2.8780 0.4128 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2408 -2.0542 1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3622 -1.4387 -0.9664 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2410 -3.2045 1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 -4.0541 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -1.2091 -2.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1220 -3.7186 -0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8658 -0.5722 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8401 -1.2460 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6892 -0.5693 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7888 1.0633 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0061 0.8204 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1659 2.4058 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7583 0.0699 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0683 1.7223 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2536 1.2765 0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5123 2.7550 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1048 0.4189 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3779 3.0801 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5633 2.6343 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6254 3.5361 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4818 1.7615 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9244 5.7277 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1882 -2.5010 -0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4540 -1.9942 0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8017 -1.1916 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1329 -2.3380 1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2133 -0.5771 -0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7496 -4.1056 0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 -3.4073 2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4073 -4.9243 -0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2408 -4.3366 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 -2.0814 -2.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 -0.3230 -2.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0380 0.4178 -0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8493 -4.5374 -0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 -3.4762 -1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 -0.8835 -4.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2468 -0.9585 -1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7761 1.4873 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4205 3.1897 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5453 -0.9890 0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0832 1.4001 -0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0013 0.5913 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8063 3.8001 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8610 -0.3532 0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6029 3.7261 -0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5369 2.9837 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3350 6.7427 -0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6921 5.4891 -1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0303 5.7372 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 17 1 0 0 0 0 3 49 1 0 0 0 0 4 19 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 19 1 0 0 0 0 6 46 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 19 1 0 0 0 0 8 22 1 0 0 0 0 8 51 1 0 0 0 0 9 10 2 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 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 24 52 1 0 0 0 0 25 29 2 0 0 0 0 25 53 1 0 0 0 0 26 30 1 0 0 0 0 26 54 1 0 0 0 0 27 31 2 0 0 0 0 27 55 1 0 0 0 0 28 33 2 0 0 0 0 28 56 1 0 0 0 0 29 33 1 0 0 0 0 29 57 1 0 0 0 0 30 32 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 72676410 > 1.2 > 1 12 126 73 107 45 128 72 100 144 5 148 114 34 35 117 44 51 109 122 80 68 102 33 79 103 137 89 131 63 120 69 70 46 125 15 54 41 60 94 78 150 97 141 151 88 18 98 136 121 99 110 6 64 86 124 50 24 27 58 4 123 40 91 133 132 36 143 84 147 66 90 67 23 105 82 38 22 149 37 74 77 119 92 32 52 85 111 55 81 76 83 43 116 48 71 10 101 9 8 61 146 56 16 75 17 142 42 53 30 11 93 104 145 118 59 130 13 28 20 62 31 115 134 87 106 139 127 14 140 108 65 49 57 112 138 95 135 21 129 47 19 96 2 29 113 3 39 7 26 25 > 43 1 -0.19 10 -0.23 11 0.3 12 0.28 14 0.28 17 0.28 18 0.26 19 0.69 2 -0.56 20 -0.3 21 0.17 22 0.12 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 0.08 33 0.19 34 0.28 4 -0.57 46 0.37 49 0.4 5 -0.36 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 7 0.31 8 -0.55 9 -0.42 > 11.2 > 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 5 7 9 10 20 21 rings 6 2 11 12 13 14 15 rings 6 22 24 25 28 29 33 rings 6 23 26 27 30 31 32 rings > 34 > 0 > 3 > 0 > 0 > 0 > 1 > 3 > 0454F43A00000001 > 84.3868 > 55.88 > 100830 39 18338234972324873986 10625338 131 18411414004273768048 10675989 125 17546448874053667025 10864689 126 18266748969667581500 10917259 69 18337391527380411048 10951579 204 18337692853554040068 11135609 201 18411422774781485587 11409948 8 18335436652052913257 11477941 20 17984974041437278055 11720765 8 17264423041743501199 13257819 101 17989494030068908918 13383665 225 18041577931565432988 13726171 33 18339930290849420473 13965767 371 17679307356631603039 14040221 137 17677315131455323277 14150022 121 18263080088169920782 14202776 33 17987229104903693631 14919807 6 18269852969193092572 15289351 153 18408594873777136794 15328684 2 17968918882564423856 15338160 23 18409445929223897319 15604295 49 17984979556676653968 16992727 255 18411983563923492328 18603816 31 12973888161104205147 19053607 189 18195511607346630721 19304671 126 17701549394223557317 20982279 24 14563351954543419424 21223535 225 18200867483283418340 21756936 100 18341608252218560550 21772524 286 18409731772863849508 21792965 25 17970328353603214688 21796203 349 15719406026983883694 21927370 108 17907302401384950971 23516275 100 18192710034619173365 23522609 53 17604726585465830958 23569914 2 17271118225674053832 2838139 119 18200310043430061854 3525247 154 17989202607848247281 437795 171 17827916218291394909 437795 83 18342449362113954477 44802255 64 17560524022884963230 5265222 85 18339360765396241297 5951187 136 17552643548381340061 636775 72 18339640174351030264 7808743 9 18411697665346783211 7970288 3 10773033608537627857 > 644.05 24.57 6.52 1.32 47.59 4.85 -1.01 31.72 5.82 -12.32 0.22 -0.42 -0.93 0.78 > 1371.94 > 358.4 > 2 5 10 $$$$