54651079 -OEChem-04252410433D 53 56 0 1 0 0 0 0 0999 V2000 3.6892 -1.4579 0.1168 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9823 2.7496 1.8892 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 -4.0722 -0.1287 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2624 -2.4221 -0.7965 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6183 -1.7245 1.5368 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1300 -1.0174 -0.4436 N 0 0 1 0 0 0 0 0 0 0 0 0 0.5525 1.8113 -1.6370 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2561 -0.9685 0.6072 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8999 -1.8873 -0.4430 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2919 0.0769 0.1649 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2422 -0.5939 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1966 -3.3158 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8814 1.0397 -0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7964 0.3793 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0357 -1.2296 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5395 0.0725 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9377 0.0809 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1442 0.7167 1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 -0.8922 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3707 0.4412 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9328 0.8210 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8180 0.5333 -1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7050 1.8787 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1355 2.0635 -0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1274 1.3121 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8061 -0.1810 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3380 -0.4792 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6046 2.0305 0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4895 1.7430 -1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8829 2.4915 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4715 -1.3185 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4714 -1.8399 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7885 0.5559 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5859 -3.4026 0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9073 -3.7738 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1859 0.8780 2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6472 -1.9998 -1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2161 -4.9863 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5593 1.4739 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9855 -1.3967 -1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5650 2.4919 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0140 2.2607 -1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7270 0.4873 2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5153 -0.0370 -2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3842 3.1306 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2086 1.6983 -1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0934 1.7212 1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1487 1.4616 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1877 -0.6622 -0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3308 -0.6374 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0771 -1.5095 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7054 2.1024 -2.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4056 3.4334 -0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 28 1 0 0 0 0 3 12 1 0 0 0 0 3 38 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 13 3 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 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 15 37 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 20 27 2 0 0 0 0 21 28 2 0 0 0 0 21 43 1 0 0 0 0 22 29 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 54651079 > 0.8 > 2 49 17 39 36 55 51 34 23 46 16 44 54 53 12 27 43 31 19 56 42 28 30 26 50 22 21 45 14 8 38 10 41 47 37 52 11 5 9 33 25 32 18 40 15 35 24 6 13 48 7 20 29 3 1 4 > 38 1 1.45 10 0.49 11 -0.11 12 0.28 13 0.38 14 -0.15 15 -0.15 16 -0.01 17 0.03 18 -0.15 19 -0.15 2 -0.19 20 -0.17 21 -0.15 22 -0.15 23 0.14 26 0.14 27 -0.29 28 0.19 29 -0.15 3 -0.68 30 -0.15 36 0.15 37 0.15 38 0.4 39 0.15 4 -0.65 40 0.15 43 0.15 44 0.15 5 -0.65 51 0.15 52 0.15 53 0.15 6 -0.75 7 -0.56 8 0.11 9 0.31 > 6.6 > 9 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 4 6 8 9 10 rings 6 11 14 15 17 18 19 rings 6 16 21 22 28 29 30 rings 6 20 23 24 25 26 27 rings > 30 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0341E8C700000002 > 56.8601 > 45.691 > 10 15 17749392589463760561 10280341 67 17912360133677615240 10411042 1 17833832664928321782 10554248 39 18198892635513624303 10673678 19 18411423912050922351 10835480 77 18410290290468192713 10906281 52 17967830331181574133 11135609 187 18411702122741568929 11181472 205 17416700042645726121 11719270 70 18409166593462984371 11991303 11 16702014310093303117 12236239 1 18342177739787114415 125118 31 18261111833950619117 12539765 74 17845943923093849831 13533116 47 18272091556659154894 13673619 4 11671782663534506155 13782708 43 11887665166041597013 14170010 4 18334017198518542757 14461889 52 17968384544997631243 14565420 104 18187642496641300922 14790565 3 18411423890591955532 15183329 4 17418098706807854665 15400415 2 18336829702524402411 15840311 113 18410857654914784717 16994733 274 18187080634026729377 18365409 1 18198623431306470911 19301679 30 8502387619769699182 20157964 124 18409451358104763666 20511986 3 18340760511631256421 20554085 129 18201709678682380186 21033648 29 18268983353425681552 21049683 118 18337374046384203442 21130935 74 17967814912776743299 21298829 104 18408325505511724477 21521721 280 18272375282578478923 21792934 111 18114169796688723216 23522609 53 16845029935186144659 23559900 14 17060052709172135481 24771293 8 18265605662411431404 249057 25 17631740344034244690 34797466 226 17275110539271949124 4073 2 18187372026225318915 4093350 32 18341613694205569790 44317340 157 18272651229483886574 504579 68 17989213629065688876 5080951 261 16153986989025529035 5109719 28 18334587862375659241 59682541 52 16558758879706453588 6004065 56 18261114131931955581 70251023 43 18192152590865845178 > 586.39 20.22 3.16 1.26 24.62 1.8 0.12 -15.01 0.15 -3.6 -0.25 -1.57 -0.55 0.6 > 1245.622 > 328.6 > 2 5 10 $$$$