91682 -OEChem-10101915023D 38 39 0 0 0 0 0 0 0999 V2000 -0.0149 2.5133 -0.6233 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4737 2.0381 0.4794 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4389 -0.7272 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0598 -0.1982 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1474 -1.0586 -0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4652 -1.9569 1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0914 -0.9949 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7390 1.0942 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5151 0.7800 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8022 -0.4993 -0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4498 1.5897 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1369 1.3099 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0258 0.3316 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3825 0.8661 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5439 -0.0088 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4249 -1.3274 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7772 0.4707 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5391 -2.1665 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8914 -0.3685 0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7724 -1.6872 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0453 0.0459 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6570 -1.8809 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1866 -1.3528 -0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1566 -0.1872 -1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 -1.7317 2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4975 -2.2604 1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9474 -2.8147 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3205 -2.0027 -0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4812 1.7279 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -1.1328 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 2.5953 0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7687 -0.5004 0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 -0.0206 -1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4868 -1.7453 -0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8968 1.4938 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4471 -3.1936 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8518 0.0046 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6399 -2.3406 0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 21 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 8 11 2 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 20 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 91682 > 0.8 > 1 39 20 7 51 17 52 21 58 47 42 68 30 64 57 48 55 8 56 46 54 6 14 33 28 60 38 50 63 36 5 61 22 10 43 25 37 11 69 65 27 13 19 35 9 2 59 70 3 53 32 66 41 40 15 18 67 45 24 16 49 12 34 62 4 26 31 29 44 23 > 27 1 -0.57 10 -0.15 11 -0.15 12 0.42 13 0.12 14 0.42 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 28 0.15 29 0.15 3 0.14 30 0.15 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.14 7 -0.15 8 -0.15 9 0.09 > 5 > 6 1 1 acceptor 1 13 anion 1 2 acceptor 3 3 5 6 hydrophobe 6 15 16 17 18 19 20 rings 6 4 7 8 9 10 11 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0001662200000001 > 55.8753 > 30.451 > 10 15 12895067457394215335 100836 57 10375870787862429974 10319926 262 18130781222597920296 106641 1 18272642468789592674 11524674 6 16917349234060644447 12107183 9 17766568953917232129 12166972 35 17676491665422035964 12596602 18 17561364006333256802 12616971 3 17346592006259687236 12633257 1 16343418509388290133 12670543 26 11241964850795680936 12916748 109 9799691523547297677 13167823 11 18412261770186931819 13288520 33 18409450289216959205 13533116 47 18337673121714626176 13668630 136 16081093670859097411 13685833 64 18334862735903103275 13862211 1 18261390031756246890 13955234 65 18193557998243102184 14123256 34 18412271627211099526 1420 369 18408603677552433011 14251752 14 17458617874917721493 14341114 176 18273498987461640296 14556957 393 16081950135025744062 15188451 53 17632006563972902479 15196674 1 18340487863065468527 15348495 7 17131825516634479122 15352361 1 18410575110791624327 15475509 35 18115571670700333778 15537594 2 18114183012355892883 15880784 105 18202004373447030395 17492 89 18048600619057691403 17780758 139 18202282485754485513 17857418 61 18410009931486672715 1813 80 17676765448133821276 18222031 100 17894908546847975068 19141452 34 18341614837157227415 19784866 240 18187650223645558061 200 152 17240484680450983548 20028762 73 18201716288389901758 20374829 77 18335419054168387637 20645477 56 8862940572287876789 21033648 29 16343127018547956266 21150785 3 15936415563147733406 21267235 1 18411427210480232639 21637258 2 17603857884926990498 22950370 63 18335422361446368356 23198884 109 14490190488609773855 23402539 116 18410289207724730615 23522609 53 18119561815055759436 23559900 14 18340199808415671089 26918003 58 18131632279353137169 2767999 5 10447927252492985002 2838139 119 8214138530276803634 2916195 48 8934994858895070838 29717793 49 16298386834115663014 3004659 81 18186802503953290021 312425 54 18272650155757724827 335352 9 18410012127143311213 3472631 163 9583517633263295707 351380 3 18187362125307271418 4073 2 18116436032124555882 4214541 1 18413672396651177337 4340502 62 15195570104303400116 465052 167 18413390930380322590 5104073 3 18200880677169497849 559249 180 18409165503147614763 5924683 9 17345747633697422775 59682541 35 18341320181400691720 59682541 52 13335001782273047002 59755656 215 18337108973486532319 7062679 6 9799690411003269874 7495541 125 17703505592427487200 76465 3 18261105249638523768 7808743 9 9871746884339193365 7970288 3 18333444356939454115 9971528 1 18187643669188328485 > 399.85 15.82 2.19 0.89 0.78 0.19 -0.06 -9.92 -2.2 0.38 -0.05 -0.74 -0.17 -0.51 > 849.793 > 222.9 > 2 5 10 $$$$