801592 -OEChem-04252402273D 41 42 0 0 0 0 0 0 0999 V2000 1.0597 -0.1715 -1.6039 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5530 2.3957 -0.1119 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9100 -1.4952 -2.1788 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 0.9835 -2.3921 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 -0.3934 -0.4425 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1938 -0.0862 0.5728 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6595 -1.3466 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5517 -0.3486 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 0.2506 -0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6469 0.8859 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4095 -0.6663 -0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4576 1.4852 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5998 1.8029 0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2211 -2.6520 0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 -1.6607 -1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8595 1.2481 1.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2758 -1.2932 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4385 0.3174 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 -1.0903 1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0085 -1.7960 2.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3666 3.6305 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4890 -0.9686 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3382 -1.6288 -1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7283 2.7462 1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 -2.4471 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4614 -3.1881 0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0761 -3.3251 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6153 -0.7429 -1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1393 -2.3244 -1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 -2.1544 -1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0010 0.5534 2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7732 2.2494 2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7514 1.2597 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 -1.9828 0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 1.1058 -1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9632 -2.2729 2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1746 -1.0944 3.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3208 -2.5725 2.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2864 3.4822 1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4744 4.2001 0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 4.2308 0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 12 1 0 0 0 0 2 21 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 18 2 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 801592 > 0.6 > 1 5 12 4 14 10 17 11 7 18 6 16 8 19 15 2 3 13 9 > 23 1 1.29 10 -0.14 11 -0.15 12 0.08 13 -0.15 16 0.14 17 -0.3 18 0.04 19 0.05 2 -0.36 20 0.18 21 0.28 23 0.15 24 0.15 3 -0.65 34 0.15 35 0.15 4 -0.65 5 0.32 6 -0.57 7 0.14 8 -0.14 9 -0.01 > 4 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 3 7 14 15 hydrophobe 5 5 6 17 18 19 rings 6 8 9 10 11 12 13 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000C3B3800000001 > 54.838 > 35.541 > 10165383 225 16199875080760789862 10610426 29 17822280284599616588 114674 6 16028751780818445147 11578080 2 17895736491651398620 12382932 28 18271534091336512741 12553582 1 18268732604839846959 12633257 1 18200028434966454928 12824470 246 18041283274305558907 13083527 12 17844233237245150229 13140716 1 18200328718190789753 13544653 18 17603301531795513282 13583140 156 18118113908422434743 13911987 19 14567093656320117934 14022347 108 17907056960692145333 14081887 123 17774726363954353571 14178342 30 17988656155396055663 14289901 80 17775569744822745735 14341114 328 18408890633472052584 14787075 74 18190186878744280660 15375462 189 18187657902656868624 15475509 35 17679325193593581667 15534591 1 12031494532153634966 17349148 13 18131064944581062933 17780758 139 17757242926967617930 17980427 23 17917987296120948817 18219364 16 16056582249445624882 18222031 100 18130218354243622150 21033648 29 16917351415682289243 21069387 34 17240485801305741299 21452121 71 18334579095919867161 21650355 55 18338509733993556897 21864079 5 12319463172909073659 23366157 5 18117847822298519945 23419403 2 18046875377295860069 23557571 272 18059305257463132085 23559900 14 17773614718711592310 25147074 1 18128271154349514385 2748010 2 17701282260078890255 392239 28 18264765644317549640 469060 322 17486171696181036366 474 4 13614230486750975874 49207404 50 17561080280972971938 5161694 15 13479136786943150267 5902787 121 18339371845804709409 633830 44 12679467507937594594 6442390 28 15625933317875586038 7097593 13 17830728756228601242 81228 2 17985006803189056161 90316 7 18339640023325652240 9925002 15 16698052898077731573 > 408.45 7.72 2.91 1.87 0.78 1.75 -0.37 -4.73 3.24 -1.04 0.95 1.05 -0.54 -1.65 > 851.662 > 236.6 > 2 5 10 $$$$