60190429 -OEChem-04192423553D 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 > 60190429 > 1.2 > 1 14 25 15 11 27 9 19 23 38 37 2 21 28 33 7 30 20 34 35 6 39 26 18 22 29 8 32 13 12 16 24 36 17 31 4 10 3 5 > 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 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 03966EDD00000001 > 84.3868 > 55.88 > 100830 39 18338516447317369922 10625338 131 18411414004273768048 10675989 125 17546448874053667025 10864689 126 18266748969667581500 10917259 69 18337391527380411026 10951579 204 18337692853554046564 11135609 201 18411422774781485587 11409948 8 18335436652052913257 11477941 20 17984974041437278055 11720765 8 17264704516704387599 13257819 101 17989494030068908918 13383665 225 18041577931560158244 13726171 33 18339930290849413977 13965767 371 17679307356631603039 14040221 137 17677315131460591525 14150022 121 18263080088169920782 14202776 33 17987229104903693631 14919807 6 18269852969193099068 15289351 153 18408594873777136794 15328684 2 17968918882564423856 15338160 23 18409445929223897319 15604295 49 17984416606733801624 16992727 255 18411983563928767080 18603816 31 12973888161109486395 19053607 189 18195511607341362465 19304671 126 17701549394223557317 20982279 24 14563351958838393216 21223535 225 18200867487578385636 21756936 100 18341608252218560550 21772524 286 18409731772869137252 21792965 25 17970328353603214688 21796203 349 15647348437251498534 21927370 108 17907302401395500467 23516275 100 18192991509595884021 23522609 53 17604726585465837454 23569914 2 17271118225668779080 2838139 119 18200310043430061854 3525247 154 17989202607848247289 437795 171 17827916218291394909 437795 83 18342449362113954477 44802255 64 17560524022884963230 5265222 85 18339360765396241297 5951187 136 17552925023352769477 6204607 403 17770507435784204385 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 $$$$