67592200 -OEChem-03292409323D 49 50 0 0 0 0 0 0 0999 V2000 6.5170 -1.2625 -0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2155 0.9873 -0.4108 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8606 -0.3579 0.4874 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4392 -0.9401 1.3362 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6621 -0.4401 -1.7519 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0664 -1.8567 -0.0708 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4359 -0.4587 0.0607 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4315 0.8308 0.1591 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5038 1.7202 -0.1151 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9160 -1.0944 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4748 -0.1488 0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5690 -2.4706 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1109 -0.5162 -1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7538 -0.1242 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3137 0.3997 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9702 0.6634 0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0802 -0.1730 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8130 0.5286 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3478 0.1145 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1256 2.0276 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2370 -0.6139 0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7493 1.3734 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5333 -0.0672 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5971 -0.9119 1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1094 1.0754 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 2.5019 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6863 0.0735 -0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8550 -0.8600 -0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5684 -0.2218 0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0875 -0.4013 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2592 0.9087 0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6500 -2.4239 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3902 -2.9083 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1351 -3.1649 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1543 -0.6288 -2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8906 0.5505 -1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4802 -1.0369 -2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2501 -1.4443 0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9855 -1.2425 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2366 1.6592 -0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3123 2.7419 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5742 -1.3152 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4327 2.2702 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9229 -1.8032 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8072 1.7726 -0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5786 3.5590 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0654 1.0770 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1460 0.0496 -1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4347 -1.0324 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 3 23 1 0 0 0 0 3 27 1 0 0 0 0 4 19 2 0 0 0 0 5 28 1 0 0 0 0 5 49 1 0 0 0 0 6 28 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 38 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 40 1 0 0 0 0 9 15 2 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 39 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 20 26 2 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 67592200 > 1 > 1 19 28 38 40 11 20 47 50 18 14 49 44 31 41 4 16 58 27 52 48 53 21 37 26 22 9 36 24 17 10 6 23 42 25 12 13 59 29 7 56 39 54 46 57 45 33 8 32 34 51 43 55 30 15 35 2 5 3 > 35 1 -0.43 10 0.28 14 0.78 15 0.43 16 0.09 17 -0.15 18 0.12 19 0.54 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.16 27 0.34 28 0.66 3 -0.36 38 0.37 39 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 49 0.5 5 -0.65 6 -0.57 7 -0.55 8 -0.55 9 -0.62 > 10 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 5 6 28 anion 4 10 11 12 13 hydrophobe 6 18 21 22 23 24 25 rings 6 9 15 16 17 20 26 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0407600800000001 > 89.1519 > 55.884 > 10 15 11672063038593471756 106641 1 13614238187421394738 10670039 82 17386001737626738821 11135609 127 17313957437082012332 11181472 205 14635413954341838845 11386260 185 17604149332438702373 11408170 108 17059785412536973918 11638347 137 14979963549609259646 11719270 70 18412547575229850190 12089408 11 17775007899145242729 12498461 61 16774070774323041607 12592606 108 18412826888972477363 12645989 146 18411138069725643477 12741549 16 16271928208291486465 13073987 5 12678919908640433337 13685833 64 18343305851802438312 13885169 127 18411702045844153385 14117953 113 17240478131211277223 14150022 121 9943538401365680099 14251764 46 16415760834230810066 14428016 248 12396300344551866295 14617042 71 9006761100270881738 15183329 4 17967535645143833216 15198563 99 16877941577664093996 15247644 1 17060337444936801687 15392192 104 15698000752290100932 15461852 350 18040716983379043879 155225 1 11818995179781245447 15690457 1 17775565338249382766 15706992 2 11169918247341835927 15849732 13 18343865511610418532 16728433 281 16444450292925577749 1754911 235 16225768523270047927 1818759 1 17704076196086599919 18335252 114 16225772930391459508 18603816 31 17060046100066981927 2026 5 18201442411431753982 21095086 128 18201718457727323463 21267235 1 18408045117567583665 21315763 28 18343021081721148568 21344244 246 18270403784883811318 21792961 116 18040719143283331313 221357 26 18334855030827226369 22224240 67 10807929350007679440 232437 2 18272371962078180639 23559900 14 18262801894522194968 23576562 1 16081946982503774183 246663 6 17918275355118493799 249057 3 18336265721029457987 3004659 81 17894917322172828128 335352 9 18335424577749589902 3711267 37 11386366998427442319 54039377 194 18201720652292042621 5758199 1 9079113354328093260 59682541 35 11887951064528479223 6081469 158 17749106686111855236 636775 8 17095530639268104891 6438161 24 18342457049609580532 9663363 56 18334853923310570552 9953998 17 11167935866864016261 9962374 69 18131062774889193252 > 526.07 32.7 1.83 1.04 10.77 0.31 0.22 -19.26 11.36 -1.73 0.09 0.39 -0.22 0.31 > 1110.756 > 292.9 > 2 5 10 $$$$