44147192 -OEChem-04192410313D 86 89 0 1 0 0 0 0 0999 V2000 3.3918 -3.9744 3.4913 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0926 -0.1879 0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1654 -0.2526 1.8354 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9402 2.7611 -1.9422 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0341 2.9937 0.1982 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6306 0.8596 -1.5681 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0691 1.1948 0.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8755 -2.5249 -0.0435 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0949 -4.7697 -1.6454 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3383 3.1593 -3.5585 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7134 1.3245 1.1192 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4095 1.5102 1.3495 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3521 1.6322 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1207 2.3394 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9301 0.3443 0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0554 2.5780 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8502 0.6248 1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3769 1.3320 -1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5518 2.4988 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0322 0.9163 0.8986 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4499 2.5189 1.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3056 1.6064 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4268 0.8048 1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1995 1.9036 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3842 -0.7715 -0.1644 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6718 0.1752 1.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 -0.9563 1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 2.7511 -0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5672 3.6126 0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2971 1.1503 0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7545 1.1306 -0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 -2.0127 -1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4883 -0.0195 2.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3499 -2.2318 1.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -1.2959 3.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1321 -2.3990 2.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1146 -2.8300 -0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2506 -2.3286 -1.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 -3.9633 -1.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1351 -3.4618 -2.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4995 2.9774 -3.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0095 -4.2793 -2.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6595 2.9608 -4.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1633 -3.4933 0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 -5.9078 -2.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7949 2.3125 0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4108 3.2991 -1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6934 1.7267 -1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5411 -0.3780 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7893 -0.1261 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4301 3.2697 1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1850 3.0486 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5302 -0.3148 2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2441 1.2642 2.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4426 2.1826 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0916 0.4420 -1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0506 0.5540 1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8775 2.4801 2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 3.5057 1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4843 1.7004 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3148 2.5998 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9606 -0.0662 -0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4163 3.7173 -0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2187 1.9625 -1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0889 4.5985 0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3919 3.6332 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0043 3.4683 1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6838 0.3286 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1794 1.1920 -0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6641 0.9015 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9251 0.7987 3.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9347 -3.1184 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3283 -1.4096 4.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1346 -1.7027 -2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5412 0.7225 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9227 -3.7073 -3.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9887 -5.1422 -3.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3629 3.7553 -3.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2986 3.1353 -5.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1507 1.9851 -4.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3621 -2.9631 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3313 -4.1852 1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0638 -4.0503 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0710 -6.4345 -2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3207 -6.6081 -2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1574 -5.6164 -3.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 3 23 2 0 0 0 0 4 28 1 0 0 0 0 4 41 1 0 0 0 0 5 24 2 0 0 0 0 6 31 1 0 0 0 0 6 75 1 0 0 0 0 7 31 2 0 0 0 0 8 37 1 0 0 0 0 8 44 1 0 0 0 0 9 39 1 0 0 0 0 9 45 1 0 0 0 0 10 41 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 12 21 1 0 0 0 0 12 24 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 31 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 25 27 1 0 0 0 0 25 32 1 0 0 0 0 25 62 1 0 0 0 0 26 27 2 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 35 2 0 0 0 0 33 71 1 0 0 0 0 34 36 2 0 0 0 0 34 72 1 0 0 0 0 35 36 1 0 0 0 0 35 73 1 0 0 0 0 37 39 1 0 0 0 0 38 40 2 0 0 0 0 38 74 1 0 0 0 0 39 42 2 0 0 0 0 40 42 1 0 0 0 0 40 76 1 0 0 0 0 41 43 1 0 0 0 0 42 77 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 44 81 1 0 0 0 0 44 82 1 0 0 0 0 44 83 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 M END > 44147192 > 1.4 > 3 46 41 34 26 37 45 43 35 24 23 38 27 42 16 31 33 25 22 20 9 32 14 40 44 2 17 30 29 36 39 28 8 21 10 13 7 18 5 6 12 19 15 4 11 1 > 46 1 -0.18 10 -0.57 11 -0.66 12 -0.48 16 0.3 17 0.3 18 0.06 2 -0.56 20 0.34 21 0.3 22 0.06 23 0.57 24 0.57 25 0.57 26 0.12 27 -0.14 28 0.28 3 -0.57 31 0.66 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 0.18 37 0.08 38 -0.15 39 0.08 4 -0.43 40 -0.15 41 0.66 42 -0.15 43 0.06 44 0.28 45 0.28 5 -0.57 6 -0.65 7 -0.57 71 0.15 72 0.15 73 0.15 74 0.15 75 0.5 76 0.15 77 0.15 8 -0.36 9 -0.36 > 15 > 14 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 19 29 30 hydrophobe 3 6 7 31 anion 6 11 13 14 15 16 17 rings 6 26 27 33 34 35 36 rings 6 32 37 38 39 40 42 rings 7 2 12 20 24 25 26 27 rings > 45 > 1 > 1 > 0 > 0 > 0 > 1 > 2 > 02A1A1F800000003 > 152.5784 > 71.147 > 10169797 241 18263658264452157459 11093857 51 18059021592359588718 11719270 70 18129648734960058763 11991303 11 18265624353860579687 13636023 51 17894348856853852849 13692114 37 17917129689550985691 15082195 135 18202286866632021103 15968369 26 18197214746314862551 19319366 153 18187924028042962704 21583282 1 18260263067119429932 21716022 299 17127638388078434980 21792938 324 11819262413137150023 21792964 463 17824534408365733799 22149856 69 17703790272678753225 23559900 14 18055362331630700009 27425 322 17823715238080263396 3103668 31 17840022185110467823 4112364 45 17095809905423596429 57527295 17 14547922575957130248 > 865.16 17.1 6.88 3.96 52.14 8.38 -1.7 -20.13 -3.38 -6.44 -5.53 -7.68 1.6 -4.66 > 1818.881 > 485.6 > 2 5 10 $$$$