59975252 -OEChem-05142405273D 39 41 0 0 0 0 0 0 0999 V2000 -2.5534 -1.4030 0.2799 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0431 0.0880 -0.0511 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7785 1.0848 -0.3619 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8816 -0.3344 0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6457 -0.0537 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5075 0.2432 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9113 0.1214 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4254 -0.4822 0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5654 0.5814 1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5800 -1.1097 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1453 -0.7464 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0644 0.6024 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9474 0.7217 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9619 -0.9694 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0422 1.2712 -1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3770 -1.3793 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2601 1.3417 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 1.0422 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7779 -0.7130 -1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5451 -0.6250 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4897 0.7181 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1222 -1.2134 1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0339 1.1924 1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0599 -1.8275 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4330 1.4473 1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4592 -1.5951 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0953 1.1526 -1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5135 1.2014 -2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0965 2.2816 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4279 -2.4274 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2284 2.3915 -0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8357 1.0355 0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6588 0.8049 1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4134 2.0646 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8504 -0.4896 -0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4406 -0.5139 -2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6785 -1.7821 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5090 -1.0956 0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4087 1.2890 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 5 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 7 2 0 0 0 0 3 12 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 3 0 0 0 6 15 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 23 1 0 0 0 0 10 14 2 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 20 1 0 0 0 0 16 30 1 0 0 0 0 17 21 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 59975252 > 0.6 > 1 7 2 3 6 4 5 > 30 1 -0.08 10 -0.15 11 0.04 12 0.23 13 -0.15 14 -0.15 15 0.14 16 -0.15 17 -0.15 18 0.37 19 0.37 2 -0.84 20 -0.15 21 -0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.57 30 0.15 31 0.15 38 0.15 39 0.15 4 0.03 5 0.1 6 -0.09 7 0.33 8 -0.18 9 -0.15 > 3 > 6 1 15 hydrophobe 1 2 cation 1 3 acceptor 5 1 3 7 11 12 rings 6 11 12 16 17 20 21 rings 6 4 5 9 10 13 14 rings > 21 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0393265400000001 > 78.0574 > 30.518 > 10 15 18341040913720835200 10673678 19 18197505237077339016 10968037 39 17966971630085916887 11045977 3 18272366516296701675 11089746 13 14620792712628577578 11315181 36 18341897403150810769 11524674 6 17561361790278254087 11719270 70 18059853931668773230 12091667 2 18413388748605397363 12236239 1 16443344265162083386 12516196 113 18411419513957120245 12616971 3 16081375175847941750 12730499 353 18273497866986930774 13288520 33 18334859429237006767 13533116 47 14907907033518770670 14170010 4 17775563161523942264 1420 363 18412827988320425430 14251764 18 17385724699413963315 14251764 46 18410572889940065411 14341114 176 18131353024631951512 14573314 32 18272090465979762573 14933364 13 18343302569540296704 15048467 5 18343862221153928992 15183329 4 18059577953431965418 15461852 350 17988636412027515053 17093844 174 18187362134825445401 17844677 252 18201725054665559257 18681886 176 18260547865598935473 19489759 90 18333168367405288481 20281389 69 18186798067600421152 20567600 75 18059859428672283709 21033648 29 17988345006580215113 21267235 1 18187372060447354635 21792961 116 17988647346824066548 220451 1 17313100847786281987 221357 26 17775283837867034416 22224240 67 18412256268508152370 2297311 6 18410296899958676509 23035841 295 17967249793284185386 23402539 116 17967529086644401838 23559900 14 18272364304277917425 300161 21 17603861183393353923 3004659 81 17967254217005788668 335352 9 18186517710280240669 34797466 226 18201731677541916740 3545911 37 18343301465765135675 4073 2 18335704987416734082 4325135 7 17821450162322050150 4340502 62 18334290960203722114 445580 37 18336555927532562276 4463277 17 18260266356225569684 5104073 3 18339077060471024603 542803 24 16950282905651810370 5486654 2 17240205434831247114 59755656 215 18341897363963634406 59755656 520 18335414681945259495 67856867 119 17968664942285794405 > 426.06 19.06 1.36 0.97 4.11 0.04 0.02 -0.52 -0.44 -0.78 0.08 0.89 -0.1 1.39 > 909.839 > 239.3 > 2 5 10 $$$$