54693055 -OEChem-05082412573D 54 57 0 0 0 0 0 0 0999 V2000 0.7677 -3.7473 0.2243 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4449 0.3118 -2.3838 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8487 0.2214 -0.6039 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3796 -0.4976 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4802 -2.3943 -2.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8772 -2.4925 -1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5286 -1.7728 -1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4882 -1.1243 -1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2841 0.2950 1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8703 -1.2708 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -1.8168 0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4040 1.4930 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3045 1.5586 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4659 0.0946 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9011 -0.3461 -1.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0749 -2.4446 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8879 0.0143 0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5692 1.3556 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9422 -0.2596 2.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7332 -2.3491 1.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2003 2.5930 -1.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0158 2.7574 0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6549 -1.5817 2.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0066 1.2132 1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9179 3.7675 -1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8137 3.8509 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6390 2.5712 1.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1481 -3.3983 -2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5480 -1.8470 -3.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8514 -3.1019 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5317 -3.0194 -2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5666 -0.5324 -2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8407 -0.5713 -0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5393 -1.7988 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7970 -1.8790 0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8200 0.6014 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4802 0.7215 -1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8671 -0.5771 1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5116 -0.5447 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9756 1.9033 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5645 1.9597 -0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6614 0.3192 2.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5395 -3.3707 2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5068 2.5518 -2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7192 2.8369 1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1587 -2.0177 3.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6065 0.6732 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0208 0.6218 2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7719 4.6272 -1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3617 4.7729 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1309 -4.1067 -0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6676 3.1747 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6660 2.4476 1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0785 3.1241 2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 51 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 9 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 15 1 0 0 0 0 7 16 2 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 16 1 0 0 0 0 11 20 2 0 0 0 0 12 13 1 0 0 0 0 12 21 2 0 0 0 0 13 22 2 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 24 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 23 2 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 21 25 1 0 0 0 0 21 44 1 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 27 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 54693055 > 1 > 1 4 31 30 25 41 16 26 5 39 6 38 44 46 23 42 34 18 24 12 45 13 19 2 7 36 35 47 17 27 37 22 9 15 3 20 11 28 8 40 10 32 33 43 21 14 48 29 > 25 1 -0.53 11 0.03 12 -0.15 15 0.56 16 0.05 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 25 -0.15 26 -0.15 3 0.29 4 -0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 49 0.15 5 0.14 50 0.15 51 0.45 7 -0.12 > 8 > 7 1 1 donor 1 2 acceptor 1 27 hydrophobe 5 3 4 9 12 13 rings 6 12 13 21 22 25 26 rings 6 3 4 7 11 15 16 rings 6 4 9 11 19 20 23 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03428CBF00000001 > 50.2437 > 35.832 > 10190108 129 17966970522053478700 10674148 151 18339084917222307828 10967382 1 17175416837251354134 11607047 403 8502086293886540604 12390115 104 17102834870514196956 12633257 1 17968363611559333259 12661589 4 12252483158745468897 12788726 201 17622710334224798479 13140716 1 17173458628359249386 13726171 33 17914348011427749897 13965767 371 18335699481209976221 14251764 75 18340772654052980381 14294032 229 17631453544211002271 14400156 188 17969788467023702875 14739800 52 17553458668390973904 15238133 3 17917140688787728954 15475509 8 18412827985075348478 16096371 109 18191033301340861483 16114785 44 13124812778808463196 16708801 149 17915749674469231177 20642791 268 18267279076311993178 20739085 24 17968359239603742980 20775438 99 10735871777059720165 21344244 181 10871356842697805970 21421861 104 18334289859853129249 21599406 157 12031209648002287209 21796203 349 17678147479211517682 2748736 6 18202281391118456633 3178227 256 18040150730500995288 34797466 226 13901898996087828153 38570 142 18117003393363038988 4066623 53 14979686437686423179 4112364 45 18410009944994079985 439807 62 8935003668801546129 5104073 3 18186522138022725435 5109719 28 18200612345584211489 57307002 182 18408599258848710963 57527295 17 17978514458300516948 57724786 102 18411979170007963143 58260988 647 10990110266434686648 5951187 136 16630518557617154777 59682541 52 11312057634982497321 6609424 69 18051976918302201893 86090 222 16009314189265587195 9849439 229 18201722877607256791 > 538.93 15.29 4.57 2.22 52.5 2.01 -0.32 15.42 -11.22 -3.79 0.76 -1.29 -0.72 -4.4 > 1166.444 > 297 > 2 5 10 $$$$