60193311 -OEChem-04262421363D 52 55 0 1 0 0 0 0 0999 V2000 3.7218 0.6943 2.0408 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6019 2.2622 2.2818 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3640 0.0739 1.6274 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0617 0.4923 0.4818 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5223 2.4348 -2.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1034 0.1427 0.0044 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8405 0.6725 1.2402 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4008 0.3165 -0.7948 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3824 0.3500 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3781 0.5286 0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4594 -1.0394 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8679 0.1679 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9740 -0.7934 -1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5396 -1.2569 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 2.1251 1.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 1.4913 -1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8840 -1.4485 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2516 -2.3449 0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4372 -2.7280 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7245 -0.3332 -0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3014 -3.6245 0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6459 -3.8160 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4358 0.3906 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8171 0.0137 -2.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2398 1.4613 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6212 1.0843 -2.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3325 1.8083 -1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1287 0.8744 2.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6223 0.9049 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 0.0134 2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7205 -0.5901 -1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2744 1.1567 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2133 -1.8762 -0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9156 -1.1573 -1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4881 1.0660 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0433 -0.3201 1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2444 -0.2981 -2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6160 -1.6660 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6329 2.7897 0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 2.4643 2.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3005 -2.2222 0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6997 3.2016 2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4835 -2.8962 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3145 -4.4717 0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0765 -4.8123 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2686 -0.5386 -2.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8215 2.0709 0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6929 1.3548 -3.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9579 2.6420 -1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9523 0.4832 3.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2036 0.7828 2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7899 1.9161 2.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 15 1 0 0 0 0 2 42 1 0 0 0 0 3 23 1 0 0 0 0 3 28 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 16 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 0 0 0 0 8 16 1 0 0 0 0 8 31 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 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 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 18 2 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 60193311 > 1 > 1 18 31 20 28 35 38 30 23 24 8 5 2 12 36 33 34 10 13 27 6 32 7 21 29 26 19 11 3 14 15 16 25 37 17 9 4 22 > 32 1 -0.57 10 0.58 14 -0.11 15 0.28 16 0.38 18 -0.15 19 -0.15 2 -0.68 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 3 -0.36 4 -0.51 41 0.15 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 6 0.11 7 0.22 8 0.41 9 0.05 > 7.6 > 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 4 4 6 7 8 rings 4 9 11 12 13 rings 6 14 17 18 19 21 22 rings 6 20 23 24 25 26 27 rings > 28 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03967A1F00000001 > 89.9376 > 45.674 > 10165383 225 18335704901986438293 105312 117 18260540104540446942 10906281 52 17631474344225562608 11578080 2 18193272121040963772 12107698 1 17022908973456704565 12403259 226 17910953870097853411 12643181 29 18411418385494266046 12788726 201 17916868989784299290 13134695 92 16845003645317149304 13165053 137 16814895903266852740 13583140 156 17487891431430511796 14251751 93 18040435524822702783 14790565 3 18192430758210926404 14856354 85 15647063650538354186 14955137 171 17749685025281309484 1601671 61 17822286843310239276 20600515 1 18059029353249603808 21033648 29 18338222808640583288 21756936 100 17775012250147554435 23402539 116 17560804294827354784 23559900 14 18272931657364081712 2818148 4 17901404594720380333 340366 18 18113904896254260356 350125 39 18335420197099751991 4015057 19 17489015063452451368 404807 14 14110814807208927510 5385378 56 18265336093146855491 57527306 92 16988294084266836009 59755656 215 18411132554808709567 59755656 520 18202287983539555339 70251023 43 17413007040063683095 7226269 152 18272654524140403832 81228 2 17758673734929064675 > 548.66 10.2 3.23 2.19 10.81 3.37 -0.29 -2.5 1.76 -2.07 -0.1 -1.37 -1.7 0.53 > 1186.019 > 301 > 2 5 10 $$$$