53383140 -OEChem-05062413063D 53 56 0 1 0 0 0 0 0999 V2000 -2.2599 2.2632 1.2857 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7321 1.0566 1.3892 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6407 -0.5993 0.4888 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3177 1.2316 -0.7936 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 -1.5434 -0.7946 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6413 -0.0704 2.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4465 -1.3544 3.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7242 -0.5822 3.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8442 -0.1149 1.1552 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1450 1.2612 0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 -1.7854 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5597 0.0846 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6596 2.4038 -1.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -2.2360 -0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7526 -0.4536 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8817 -2.5215 -0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7235 2.0306 -3.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5898 3.4809 -1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0231 2.9282 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4594 -3.4120 -1.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0416 0.2743 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8898 -3.6905 -1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7187 -4.1371 -1.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1173 1.5915 -0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1795 -0.3571 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3311 2.2771 -0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3933 0.3284 0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4691 1.6456 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 0.7868 2.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4918 -2.2929 2.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7520 -1.3503 4.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8887 -0.0592 4.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6210 -1.0036 3.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7400 -0.6958 0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2285 0.3438 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8369 -2.2545 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9818 2.8963 -3.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4743 1.2522 -3.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7609 1.6403 -3.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7570 4.3310 -2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5873 3.0879 -1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5791 3.8857 -0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3521 3.7631 -1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7881 2.1452 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0149 3.2940 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3695 -3.7675 -2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8113 -4.2522 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 -5.0460 -2.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 2.0940 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1335 -1.3820 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3904 3.3023 -0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2793 -0.1630 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4142 2.1793 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 12 2 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 35 1 0 0 0 0 5 14 1 0 0 0 0 5 15 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 53383140 > 0.8 > 1 17 12 11 18 3 19 7 4 8 20 15 16 13 22 21 2 9 5 10 6 14 > 40 1 -0.57 10 0.57 11 0.12 12 0.63 13 0.3 14 0.18 15 0.36 16 -0.15 2 -0.57 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.1 3 -0.48 30 0.1 31 0.1 32 0.1 33 0.1 35 0.37 36 0.15 4 -0.73 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.63 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.19 7 -0.2 8 -0.2 9 0.46 > 6.6 > 8 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 acceptor 4 13 17 18 19 hydrophobe 6 11 14 16 20 22 23 rings 6 21 24 25 26 27 28 rings 6 3 5 11 12 14 15 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E8FE400000001 > 97.3348 > 40.625 > 105312 117 18412824664622445860 10764073 3 13483602792790428656 10871710 139 17974579301172808244 11045515 52 17832413576940101510 11443803 9 18046875300192189345 11582403 64 17897428519918692907 11725454 13 18042400227510271363 12128747 34 17314516907405249714 121448 382 17704064084479024970 12156800 1 17543295787736177269 12160290 23 17774151452602116894 12403814 3 18265065788905146448 12422481 6 18191052108284777537 12788726 201 18119224384859663226 13140716 1 16982658244876525202 133893 2 17556024584537309742 13583140 156 18041003929859058410 13911987 19 18272657839591873464 14468879 13 18262239919504834641 14713325 29 18335691776070808479 15513586 35 17681853022302862644 15878777 1 10714640233634486915 17492 54 18117812552332346165 17974551 9 17097220424328679730 17980427 23 17976575950259524571 17980427 26 16736611383621482699 19319366 153 17486783978150295633 20600515 1 17483688071139196903 20602899 9 18060127747942594407 20642791 239 17038944508359772294 21304303 282 17098579579503474269 22907989 373 18200021996942333708 23419403 2 17689191952752561795 23559900 14 17489046915826476724 238 59 18052249597032486767 26353 1 17544453706370842069 266924 78 17771359569213935575 376196 1 17899399905497136508 4409770 3 18198888370278991182 46194498 28 17617362997294092957 469060 322 18120381114031051226 497634 4 17556877020140624496 550186 7 17822872904466680596 57527293 21 17972350491902034954 59755656 520 17416152584174825242 6677587 24 17180196121522720717 9841814 1 16379797024557253467 9862522 239 18410863174311405648 9925002 15 17334806525963080577 9981440 41 18268986492920154840 > 549.55 7.72 4.72 2.89 13.49 1.88 -2.25 -6.36 -0.11 -4.13 4.32 -4 0.67 1.3 > 1189.727 > 300.3 > 2 5 10 $$$$