29927243 -OEChem-04162414353D 46 48 0 1 0 0 0 0 0999 V2000 1.5374 1.1968 2.4068 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5121 2.1730 -2.1544 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1866 2.0492 1.6760 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1123 -0.5163 -2.3349 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9552 0.5179 -1.4606 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7456 -3.9862 -0.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8643 0.8888 -0.2069 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1867 1.8212 -0.4037 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6419 2.3452 0.4455 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 0.8472 0.7915 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1869 2.0434 0.0409 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2608 1.7551 -1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0119 0.1620 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6374 -0.2608 2.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3949 -0.4162 1.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2789 1.8431 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8240 0.0899 -1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6043 1.5630 -0.2330 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5728 -1.2509 1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9098 0.0795 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9493 -2.1413 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0745 -0.5954 -1.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0262 -0.6120 0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1588 -3.0039 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3557 -1.9616 -1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3075 -1.9782 0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4722 -2.6529 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2291 -0.0815 0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3149 3.0328 0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 1.6319 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 -1.1609 2.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3361 -0.1438 3.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5401 1.9334 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1601 -1.1173 2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3607 -2.3309 -0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5297 2.2253 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4186 3.3379 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6163 -0.5875 -3.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9860 -0.0703 -2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9061 -0.1052 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8433 -2.8340 -0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8672 -4.0587 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7013 -2.8034 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4826 -2.4819 -2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3964 -2.5053 1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7906 -4.3012 0.6701 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 12 2 0 0 0 0 3 16 2 0 0 0 0 4 17 1 0 0 0 0 4 38 1 0 0 0 0 5 17 2 0 0 0 0 6 27 1 0 0 0 0 6 46 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 30 1 0 0 0 0 9 18 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 35 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 26 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 M END > 29927243 > 0.8 > 1 4 25 13 32 7 31 14 29 27 3 30 17 22 9 15 8 10 21 28 18 33 12 26 11 19 2 20 16 24 6 23 34 5 > 38 1 -0.45 10 0.44 11 0.28 12 0.58 13 0.12 14 0.37 15 -0.14 16 0.57 17 0.71 18 0.47 19 -0.15 2 -0.57 20 -0.14 21 -0.29 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 0.08 3 -0.57 30 0.37 34 0.15 35 0.15 36 0.36 37 0.36 38 0.5 39 0.15 4 -0.65 40 0.15 44 0.15 45 0.15 46 0.45 5 -0.57 6 -0.53 7 -0.39 8 -0.65 9 -0.99 > 6.6 > 13 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 1 9 cation 1 9 donor 3 4 5 17 anion 4 7 10 11 12 rings 6 1 7 10 13 14 15 rings 6 20 22 23 25 26 27 rings > 27 > 3 > 0 > 1 > 0 > 0 > 1 > 24 > 01C8A74B00000001 > 75.3323 > 66.286 > 10042902 136 18336260163642528810 10498660 4 11747199269942907063 10622 236 18334285492125032219 10928967 22 18126855017384913967 11370993 144 16343433825537138345 11796584 16 18271532991967368436 12422481 6 17845643747471479366 12616971 3 17676773067469003576 12633257 1 16128087974688049575 13009979 54 18409736135848378825 13583140 156 16558740209420541101 14251751 18 18343861100341824146 14480069 147 17822583793112445259 14739800 52 9438816346046433086 14848178 5 18410000052982783527 14950920 106 16629954546912565915 15163728 17 10737287909486753352 15484559 13 13057150508014085604 15537594 2 18260561034332473665 17492 89 18338793541527996611 17909252 39 18119256300708529130 20626108 58 18335697256443543172 22393880 68 17313374621812758021 23559900 14 18342446067616322433 2838139 119 10881983674610712322 3459 110 16056021571809178847 44062 13 18334572435053280053 46194498 28 14852470876621078671 463206 1 18262518087335687315 508706 21 18273219694750407079 5104073 3 17988924487387894785 559249 180 18337669699253367021 57307002 182 13757782802515267691 574716 61 17530686523922050277 633830 44 16371019450991413072 7970288 3 18337951311258152795 > 515.21 13.38 3.46 2.03 1.49 2.29 -0.02 11.91 0.84 -2.91 0.04 1.56 -0.52 -1.34 > 1089.449 > 289.5 > 2 5 10 $$$$