55741428 -OEChem-04252405203D 56 58 0 0 0 0 0 0 0999 V2000 0.5120 2.5111 0.1545 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3304 -1.0711 -0.5423 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2737 -0.7906 -0.1215 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3881 1.5073 -0.0466 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9874 0.2664 0.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1785 0.9376 0.2792 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0742 0.2521 0.1985 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0817 -0.5716 0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4607 1.5116 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6451 -0.4506 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2162 1.9668 0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3295 -0.0707 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1801 1.3251 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9774 -0.8315 0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0262 0.3535 -1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3217 -1.1678 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3705 0.0173 -1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0183 -0.7433 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4889 0.3042 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1427 1.5364 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2274 -0.8766 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5352 1.5875 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6199 -0.8253 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2739 0.4066 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7257 0.4612 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9303 -1.8509 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7016 -0.8687 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1112 -2.3318 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6194 -2.4939 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3654 -1.6295 0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1318 -0.2657 1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2060 2.3140 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 1.3534 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5574 -0.8786 -0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9964 -1.0201 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 2.1755 1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8337 2.8947 -0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4697 -1.1631 1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5486 0.9347 -1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7003 -0.6897 0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7644 -1.7573 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9075 0.3480 -2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6494 2.4946 0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7299 -1.8431 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0264 2.5571 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1538 -1.7698 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9736 -2.0192 0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9438 -1.3127 1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4595 -2.8361 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1302 -0.3979 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0492 -0.3353 -1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7136 -2.8668 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6503 -2.8010 -1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0323 -1.9981 -1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0957 -2.0660 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8853 -3.5544 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 18 1 0 0 0 0 2 26 1 0 0 0 0 3 25 1 0 0 0 0 3 27 1 0 0 0 0 4 25 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 7 40 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 55741428 > 1 > 1 28 15 10 24 8 11 27 14 19 12 22 23 25 26 18 6 3 13 17 9 4 7 5 21 20 16 2 > 36 1 -0.57 10 0.3 11 0.3 12 0.1 13 0.69 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.12 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.09 25 0.63 26 0.28 27 0.28 3 -0.43 38 0.15 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 5 -0.84 6 -0.66 7 -0.55 8 0.37 9 0.37 > 10.2 > 9 1 1 acceptor 1 2 acceptor 1 29 hydrophobe 1 4 acceptor 1 5 cation 1 7 donor 6 12 14 15 16 17 18 rings 6 19 20 21 22 23 24 rings 6 5 6 8 9 10 11 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 03528BF400000001 > 99.4358 > 45.671 > 10299344 5 17561083631237204589 106641 1 13686293587105476834 11181472 205 13840536316892644948 11386260 185 16805613586097962340 11408170 108 17775011141925166574 11463208 3 18410858762980209279 11607047 141 11527682839343158844 11828042 75 18050282876830199599 12089408 11 17918278661984959553 12539745 222 17917997131279617937 12741549 16 16773796987459110417 14117953 113 16950286204556374910 14202775 3 18409735084056794475 14251764 18 18060140954872330912 14251764 46 18411136965185656272 14344974 52 14345804880296676927 14617042 71 9439108872317257554 150020 25 17894910745554459553 15065858 18 18409161134780785405 15183329 4 17530959181747958401 15198563 99 17530954749262946237 15247644 1 17561363984959238807 15461852 350 17240483589312863463 15510794 2 18334577949074226971 155225 1 8142084260380194958 15690457 1 18131630097124641966 15840311 113 18040719208256649180 15849732 13 18040433321804894487 16728433 110 18272646875289349272 1754911 235 13767933420911748358 1818759 1 18343304764326659254 20105231 36 18335987554116971611 2026 5 18128820751381910454 20771845 140 16415478221852917702 20771845 65 18201439207222906640 21130991 4 18261107410883631250 21150785 3 16732979843413421021 21267235 1 18411702088482427472 21315763 28 18411982443132128280 21362267 20 18200872997969926775 21792961 116 18114184111777388595 21895431 317 18337387116592683274 22224240 67 16415479367654156348 232437 2 18412265034077525950 23559900 14 18264485255467164441 23569917 315 18200319798066501118 23576562 1 15286221607929417295 249057 3 16153709864575719165 3004659 81 17894908555132155849 3092352 35 17988641940452550815 44389302 135 17131835347989076926 54039377 194 18411982455262286254 6081469 158 18040996233340973908 636775 8 15792018926988545755 9953998 17 12751238121568221765 > 558.39 36.22 2.14 0.85 14.58 0.01 0.1 28.44 5.01 2.94 -0.05 -1.39 0.07 1.32 > 1174.75 > 312.4 > 2 5 10 $$$$