70634562 -OEChem-04192410483D 53 54 0 0 0 0 0 0 0999 V2000 -2.9716 0.2725 -0.2515 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2492 -2.0009 0.9959 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 0.3619 1.6290 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2359 0.0087 0.1263 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3962 -3.2496 -0.0401 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5820 -1.5299 1.0431 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 0.7176 1.3815 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2030 0.4177 1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7252 1.7721 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7196 0.2576 1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4695 -0.8192 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9937 0.3960 2.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5924 1.9532 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6363 2.8246 0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9991 3.1869 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5645 0.8714 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2296 4.0584 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0881 4.2395 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2633 0.3335 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2778 0.1383 -0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6907 -3.1444 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5486 -0.2013 -0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6056 0.3732 -1.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1763 -0.6965 -1.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2333 -0.1219 -3.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5186 -0.6568 -2.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3416 0.1768 -2.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6358 -4.2535 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2613 -0.2573 0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5187 0.0651 -2.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3263 -5.4939 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3323 1.0103 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0853 -0.6948 1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4391 -1.0826 1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3143 -0.6964 -0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3282 -0.5543 3.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5683 1.1954 3.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0512 0.5427 3.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6627 2.7697 1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0239 3.3471 -0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9360 4.8813 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4055 5.2010 -0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6011 0.7747 -2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1791 -1.1133 -1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7207 -0.0929 -4.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0073 -1.0420 -3.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4240 0.2964 -2.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5777 -4.0452 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5648 0.0935 -3.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4529 -0.0555 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0210 -6.3078 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3928 -5.7334 -0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0610 -1.5587 1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 20 1 0 0 0 0 2 11 1 0 0 0 0 2 21 1 0 0 0 0 3 16 2 0 0 0 0 4 20 2 0 0 0 0 5 21 2 0 0 0 0 6 29 1 0 0 0 0 6 53 1 0 0 0 0 7 29 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 22 24 2 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 30 2 0 0 0 0 27 47 1 0 0 0 0 28 31 2 0 0 0 0 28 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 70634562 > 1.2 > 1 8 11 12 9 14 2 10 6 7 3 4 13 5 > 45 1 -0.43 10 0.28 11 0.28 13 0.09 14 -0.15 15 -0.15 16 0.4 17 -0.15 18 -0.15 19 0.09 2 -0.43 20 0.71 21 0.71 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.14 29 0.63 3 -0.57 30 -0.3 31 -0.3 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.5 6 -0.65 7 -0.57 8 0.14 9 -0.14 > 12 > 11 1 12 hydrophobe 1 3 acceptor 1 30 hydrophobe 1 31 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 6 7 29 anion 6 19 22 23 24 25 26 rings 6 9 13 14 15 17 18 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0435CC4200000001 > 123.1653 > 55.885 > 10165383 225 7997692059956794116 10190108 129 17979957897887532505 10906281 52 18200882893051518264 10930396 42 17906689822956870152 11285246 1 18201440328583449703 11445158 3 17318783167393323069 11513181 2 15748661454012741862 11578080 2 17751076032055521924 11582403 64 17124753265399030520 12293681 25 17916604131720221238 12539773 59 15302057913023022965 12553582 1 18266204810074487984 12788726 201 18339652152719464964 13149001 5 18266461091057681713 133893 2 17389956551611972835 13911987 19 18261692414586080527 15439362 3 18123167259812520381 16752209 62 18190761755573833200 17349148 13 17968669189781414336 1813 80 18201446873981700325 20600515 1 18342461481910686280 20691752 17 18270977738468624010 20775438 99 17911783980392183223 22907989 373 17899169111176469788 25223398 141 17678160785120985447 3027735 51 18195813964079274265 3380486 77 18409725149416695464 57527293 21 17986960657100848064 > 596.88 8.31 5.19 2.61 1.91 3.86 -1.66 1.49 -5.05 2.88 1.74 -0.07 0.21 0.61 > 1274.806 > 326.2 > 2 5 10 $$$$