58960221 -OEChem-03292405033D 51 53 0 0 0 0 0 0 0999 V2000 4.8991 2.0469 -1.9987 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8157 -2.4125 0.9092 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8827 -2.3074 -1.6594 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 -1.3425 0.1403 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1858 0.7573 -0.7167 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0660 1.6412 2.0269 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4458 2.7753 0.4092 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6662 -1.0992 0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4924 -0.9548 -1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0864 0.3686 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9134 0.5127 -1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9932 -2.7426 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3877 -2.9976 1.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5837 2.1581 -0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1694 -2.1178 1.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0486 2.3404 -0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 -1.3847 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5492 3.0990 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1725 -1.3368 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 -0.3805 1.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 0.6845 1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3123 0.7217 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0090 -0.2842 -1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1413 1.8007 -0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8822 2.6345 1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4698 -2.1804 -2.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4600 -1.7441 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5791 -1.3184 1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5175 -1.0751 -1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2076 -1.5967 -1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0552 0.4837 1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3665 1.0046 1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1219 1.1626 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0180 0.7404 -2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8368 -3.4226 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2403 -2.9963 -0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1209 -2.8547 2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0799 -4.0502 1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4148 2.5003 -1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9740 2.8096 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 -2.3496 2.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4808 -1.0660 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7408 1.8261 -1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6218 3.1924 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9039 3.6346 1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5717 -0.4183 2.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4431 -0.2091 -2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1067 3.4020 2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1316 -3.0376 -3.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5627 -2.2378 -2.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 -1.2809 -3.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 21 1 0 0 0 0 6 25 2 0 0 0 0 7 24 2 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 2 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 20 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 20 21 2 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > 58960221 > 1 > 5 1 85 53 34 72 59 30 44 17 27 28 82 24 40 71 57 54 67 65 25 2 49 51 84 22 87 62 58 8 56 78 35 68 6 33 13 69 43 16 10 45 88 23 3 74 76 4 60 7 64 83 46 50 79 29 38 47 86 61 21 55 52 39 41 66 36 81 63 15 20 11 14 12 26 18 42 77 19 73 31 75 9 48 37 70 32 80 > 30 1 -0.18 10 0.27 11 0.27 12 0.27 14 0.41 15 0.28 16 -0.29 17 0.08 18 -0.3 19 0.08 2 -0.36 20 -0.15 21 0.31 23 -0.15 24 0.49 25 0.47 26 0.28 3 -0.36 4 -0.81 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.81 6 -0.62 7 -0.62 8 0.27 9 0.27 > 9.2 > 10 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 7 acceptor 3 6 7 25 cation 6 17 19 20 21 22 23 rings 6 4 5 8 9 10 11 rings 6 6 7 21 22 24 25 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0383A95D00000005 > 76.0961 > 50.784 > 10498660 4 17846210107169393001 10928967 22 11311780626244936285 10937287 8 18335412457521030275 11578080 2 18041581212266494062 11720765 8 17914055292226586430 11725454 13 18126286587263998698 12596602 18 15793130609255776346 12633257 1 17532073038123248748 13726171 33 18043265723735684884 13944108 23 17688875233417093117 13965767 371 17458613497908560354 14251740 57 8502076492428714169 14251764 75 18336267856208907809 14347329 18 18189625024028755196 14429115 67 8718532935773281897 14468879 13 18271804670218901815 14537116 161 17488168311368216617 14848178 96 18409444748487926241 14950920 106 13479137869892158965 15163728 17 18187652457007589122 15510800 12 8502387606626815625 16992828 155 15752294966307709593 19752476 56 18341603777041479297 20775530 9 10087642666800761525 21315764 21 17560522781327917903 21792965 131 13211706521585618507 22956985 138 8055770608924712654 238 59 17775010119685525982 2838139 119 18270109240405033864 312425 83 18060415786035717167 469060 322 17533230897298622307 57527585 21 18050564346360157095 633830 44 18269546149240003175 7064713 232 17968090958255050925 7288768 16 17895191130084179363 7808743 9 18114468971183137876 9849439 229 18114177536715364145 > 505.27 12.72 4.07 2.22 14.08 0.15 0.66 15.86 1.91 1.12 -0.62 -2.36 -0.66 1.91 > 1050.475 > 289 > 2 5 10 $$$$