154272 -OEChem-05052402143D 75 79 0 1 0 0 0 0 0999 V2000 0.9242 3.7099 -1.1079 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 1.7615 0.8048 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 -0.0047 -0.9057 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0058 -2.7153 -0.9511 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7005 2.7825 -1.4883 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0255 -0.8436 -1.8205 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4479 -2.2218 0.4034 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2772 -0.3938 3.0454 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 3.8633 0.8157 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0938 -1.6883 -2.3168 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 0.6062 -0.2991 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1928 1.9629 -0.1357 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3363 0.7478 -1.0360 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0813 3.1553 0.2285 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0578 -0.5060 -0.8357 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1224 -1.9233 -0.1213 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1944 1.9392 -0.4471 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5094 2.8192 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2482 -2.6740 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 2.8633 -1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2825 -0.5063 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7825 -1.9271 1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1256 -1.8573 0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1589 0.9347 -2.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4218 -1.2451 0.4517 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1545 -1.6322 2.4659 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6324 -1.5190 2.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7694 -2.9621 -1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 -4.1089 0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4626 -0.9011 3.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 2.8977 1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3107 -0.8471 -1.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0953 2.7993 2.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6533 -0.6117 -0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 -1.6670 -0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9747 0.6554 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7994 -1.4456 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2360 0.8768 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1484 -0.1737 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1739 0.3600 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7302 3.8978 0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2009 -0.6873 -1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0986 1.5468 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0793 3.7466 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5112 2.2995 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2529 2.3819 -2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1668 3.4431 -1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 -2.9122 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6449 -1.2500 1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1272 1.0005 -3.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6462 0.0933 -3.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6264 1.8453 -2.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7873 -0.4763 1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0161 -2.3959 3.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7610 -3.4228 -1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1115 -3.6698 -2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 -2.0825 -2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -4.5951 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7166 -4.1261 1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4685 -4.7541 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1964 -3.5577 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9727 3.3476 -1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5227 -1.1597 3.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 -1.2772 4.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3607 0.1885 3.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -2.9947 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 0.2847 2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 2.5662 3.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 2.0409 3.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 3.7634 3.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2759 -2.6624 -1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2946 1.4959 -0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5095 -2.2637 -0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5099 1.8685 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1309 -0.0010 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 20 1 0 0 0 0 2 12 1 0 0 0 0 2 31 1 0 0 0 0 3 15 1 0 0 0 0 3 32 1 0 0 0 0 4 16 1 0 0 0 0 4 61 1 0 0 0 0 5 17 1 0 0 0 0 5 62 1 0 0 0 0 6 21 2 0 0 0 0 7 25 1 0 0 0 0 7 66 1 0 0 0 0 8 26 1 0 0 0 0 8 67 1 0 0 0 0 9 31 2 0 0 0 0 10 32 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 23 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 30 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 71 1 0 0 0 0 36 38 2 0 0 0 0 36 72 1 0 0 0 0 37 39 2 0 0 0 0 37 73 1 0 0 0 0 38 39 1 0 0 0 0 38 74 1 0 0 0 0 39 75 1 0 0 0 0 M END > 154272 > 1 > 1 > 42 1 -0.52 10 -0.57 12 0.26 13 0.06 14 0.26 15 0.28 16 0.28 17 0.28 19 0.14 2 -0.41 20 0.26 21 0.45 23 -0.28 25 0.48 26 0.42 27 -0.28 3 -0.43 30 0.14 31 0.66 32 0.63 33 0.06 34 0.09 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.68 5 -0.68 6 -0.57 61 0.4 62 0.4 66 0.4 67 0.4 7 -0.68 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 8 -0.68 9 -0.57 > 6.8 > 17 1 1 acceptor 1 10 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 3 19 28 29 hydrophobe 4 1 12 14 20 rings 6 11 12 13 14 17 18 rings 6 16 19 22 23 26 27 rings 6 34 35 36 37 38 39 rings > 39 > 9 > 0 > 0 > 0 > 0 > 1 > 9 > 00025AA000000001 > 209.0941 > 87.107 > 10675989 125 18263930015154339997 10906281 52 18120942973511588076 1100329 8 18409725196730361990 11421498 54 18338797806335836155 11513181 2 17271440198281967981 11578080 2 15839858771062286425 11828532 37 15985097557997808783 12156800 1 18058720304556154600 12422481 6 17979876593339026064 12788726 201 18059591203390638680 13140716 1 18339633550957545678 133893 2 17604159107810114444 13636023 20 17129022969043371604 14068700 675 18272649026444958880 14787075 74 17894916196074147727 14955137 171 18337101285294741994 15001296 14 18271814536202054921 15297060 5 17485928532507784849 15721738 202 18338524144579818547 1601671 61 18341891853562648815 17909252 39 18200886092643495415 20691752 17 16661193875417772407 20764821 26 17541660955552988173 21421861 104 18410283718524898585 23419403 2 17751103459431428075 238 59 17894921702053162920 2818148 4 17835533617441157230 35225 105 15731769704040334816 469060 322 17679302966768207652 513532 50 17702378640206079937 57527295 17 18192719070944585454 57527573 199 17972031707120027532 5776283 40 17548424060419450797 70251023 43 18341063908395774942 > 743.91 8.12 4.75 2.51 12.22 1.94 -1.54 -1.83 1.88 -2.1 -0.49 -1.24 -0.03 -1.74 > 1624.174 > 396.4 > 2 5 10 $$$$