57440259 -OEChem-03292401253D 59 61 0 1 0 0 0 0 0999 V2000 -2.1889 2.5932 -1.3819 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6360 -1.2855 1.3166 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2502 -0.0980 0.1733 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6885 -3.7145 -0.4467 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8277 -0.3515 -0.4396 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3614 -1.5225 0.5131 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3434 -2.3020 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9611 0.3975 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4282 0.6867 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1535 -1.6857 2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8022 1.6196 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5137 1.9375 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2171 -0.2839 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4880 0.2106 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5499 0.2750 1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3663 1.1680 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9808 -0.2413 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4789 2.1101 -1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0761 -1.0300 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 1.4072 -0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6820 2.7152 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7781 -3.8998 -1.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5192 -4.4983 -0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 -0.5254 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7067 1.0540 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7740 2.2738 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2238 1.9266 1.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1137 1.0633 -1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3636 -1.8786 0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 -2.4128 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1984 -1.8874 -1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3441 -2.7265 2.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8209 -1.0633 2.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1469 -1.4485 2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 -1.0327 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4539 1.7553 0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5851 -0.6705 1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8906 -0.8270 0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4762 -0.1418 1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6014 3.0517 -1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5618 -1.2209 -1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8558 -2.0061 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5834 1.8475 -0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7533 3.6758 -0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7039 -3.4132 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0221 -4.9648 -1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5190 -3.5283 -2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2703 -4.4495 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1042 -4.1615 -1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7823 -5.5580 -0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8033 0.2329 -1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5536 0.7011 1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6713 2.8815 0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1668 1.4035 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6938 2.0284 2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4596 2.9330 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9821 0.4004 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4662 0.6908 -1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4729 2.0483 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 24 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 19 1 0 0 0 0 5 24 1 0 0 0 0 5 51 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 18 1 0 0 0 0 12 21 2 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 14 20 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 26 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 M END > 57440259 > 1 > 2 24 26 23 18 10 16 28 19 17 25 6 20 27 14 12 15 5 22 8 1 7 3 9 21 11 13 4 > 31 1 -0.2 11 0.1 12 0.1 13 -0.15 14 0.09 15 -0.15 18 -0.15 19 0.3 2 -0.57 20 -0.15 21 -0.15 22 0.27 23 0.27 24 0.54 25 -0.15 26 -0.15 3 -0.57 35 0.15 37 0.15 4 -0.81 40 0.15 43 0.15 44 0.15 5 -0.73 51 0.37 52 0.15 53 0.15 6 0.37 7 0.27 8 0.1 9 0.1 > 8.4 > 8 1 2 acceptor 1 3 cation 1 4 cation 1 5 donor 3 16 27 28 hydrophobe 6 1 3 8 9 11 12 rings 6 8 11 13 14 18 20 rings 6 9 12 15 21 25 26 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 036C780300000002 > 113.6921 > 40.626 > 10 15 17967816046574405176 10290309 65 18264765468092021028 10940486 97 18337394966758133292 11014199 57 17833270101189277462 11524674 6 18130503037672004094 11578080 2 18058443377717799416 12035758 1 18261970569642982441 12166972 35 11959719474049807410 12539765 74 17845378752067713197 12597179 24 18060423473552676814 12616971 3 16588024632806921124 12741549 16 13912326789391655447 12838862 33 17967802822502079965 12895836 83 18412823577415438731 12895837 130 18262807384006934800 13140716 1 18188500184582981569 13383668 362 17971204857280499657 14659021 117 18120644997106762162 14790565 3 18196092136258204928 14856354 85 17095532824166482288 15274700 242 17458891696442338770 15927050 60 18343301427296086255 16110190 28 18186806880699362644 17980427 23 17604153726838351694 19141452 34 18411138047839077358 19319366 153 17603586292511980730 19377110 9 17022617564326243928 20028762 73 18343301475368264983 20511986 3 17822279168282847824 21033648 29 18272357659816201153 22224240 67 18342458098156847569 23559900 14 17974309632649815719 23622692 118 18124872610382461999 25147074 1 18042692878145198844 255183 313 18270694146685304139 3383291 50 17822302313909164259 34934 24 18186519878273471322 350125 39 18187088338565230940 4017518 198 18202007581772608278 4403749 210 18409722959532331797 44249763 50 18270954752547577840 44280117 145 18125159584061757222 5104073 3 17824253805378141144 5265222 85 18410586093144358910 5364581 5 18193550302083863464 5385378 56 18126014754577960387 552612 73 17986103231077884568 57527585 103 13397789548137665621 6669772 16 18129946646228836551 7226269 152 18272371928040650857 9953998 17 18409720790948205712 > 559.26 15.29 4.3 1.34 27.04 5.29 -0.18 -10.93 -4.18 -4.74 1.91 -0.17 0.18 -0.11 > 1160.245 > 321.3 > 2 5 10 $$$$