54664396 -OEChem-04242420493D 70 74 0 1 0 0 0 0 0999 V2000 0.3726 4.4939 0.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3223 -0.2615 1.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9195 2.0859 0.0912 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0898 -3.1831 -0.5074 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3042 0.0065 -1.0409 N 0 0 1 0 0 0 0 0 0 0 0 0 2.9629 1.2047 -0.7713 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0339 1.2660 1.0149 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8666 2.0769 -1.4049 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8776 0.5670 -1.7130 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0703 2.1928 -0.2018 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1100 1.1239 -0.5281 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3144 2.4605 -1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1808 0.1192 -1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6687 3.5849 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 -0.8844 -1.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8246 0.6425 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 -1.1250 -0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2192 1.1145 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9549 -1.8096 -1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6940 -0.2923 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8925 -1.3211 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6339 2.3731 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7884 0.8525 2.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0684 2.0389 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2244 0.4882 1.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9031 1.6217 1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -2.9154 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3244 -1.5509 -1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9823 -0.5030 0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2642 -3.7626 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1638 -2.3983 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6338 -3.5041 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1457 -1.1250 1.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3654 -4.3342 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4784 -1.3437 2.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4603 2.6483 -2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 0.4183 -2.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4742 1.9422 0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 1.4542 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8073 2.8317 -2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 3.1968 -0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3683 3.6178 0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1675 3.9233 -0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 -1.5202 -2.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6378 -0.3296 -2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0198 -1.9963 -1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1885 -2.3519 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6373 3.2468 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0884 2.6530 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3066 0.0013 2.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7730 1.6909 2.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0323 5.3727 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0640 1.2241 -0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5294 2.9066 -0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7929 0.2652 2.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2357 -0.4154 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9000 1.3056 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0398 2.4833 1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7517 -0.6992 -1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8376 -0.0832 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9250 -4.6395 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2322 -2.2071 -0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2890 -4.1649 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2859 -1.5166 2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4489 -4.3950 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0617 -5.2559 -0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1962 -4.2376 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2982 -0.9346 1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5034 -0.8654 3.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6557 -2.4152 2.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 52 1 0 0 0 0 2 16 2 0 0 0 0 3 18 2 0 0 0 0 4 27 1 0 0 0 0 4 34 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 16 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 38 1 0 0 0 0 11 16 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 17 2 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 19 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 17 21 1 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 19 27 1 0 0 0 0 19 28 2 0 0 0 0 20 21 2 0 0 0 0 20 29 1 0 0 0 0 21 47 1 0 0 0 0 22 24 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 50 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 28 59 1 0 0 0 0 29 33 2 0 0 0 0 29 60 1 0 0 0 0 30 32 1 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 33 35 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 M END > 54664396 > 1 > 1 7 29 21 30 28 34 4 20 18 17 33 14 24 27 22 5 16 19 13 31 9 6 15 25 3 32 11 23 26 10 8 2 12 > 39 1 -0.68 11 0.33 12 0.3 13 -0.03 14 0.28 15 0.41 16 0.57 17 -0.15 18 0.62 19 -0.14 2 -0.57 20 0.01 21 -0.15 22 0.3 23 0.3 27 0.08 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.29 34 0.28 35 0.14 4 -0.36 46 0.15 47 0.15 5 -0.81 52 0.4 59 0.15 6 -0.47 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.66 9 0.41 > 9 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 35 hydrophobe 1 4 acceptor 1 5 cation 5 5 8 9 10 11 rings 5 6 8 9 12 13 rings 6 19 27 28 30 31 32 rings 6 6 13 17 18 20 21 rings 6 7 22 23 24 25 26 rings > 35 > 4 > 0 > 1 > 0 > 0 > 1 > 1 > 03421CCC00000001 > 102.7068 > 61.367 > 10930396 42 18197191725417082256 1100329 8 18411990160866339645 12422481 6 18334862675351912274 12633257 1 18341890780195150192 12788726 201 17911823554062345535 13140716 1 18411986849198440014 14068700 675 17985246702745218103 14400156 413 17329135284628616799 14466204 15 18412550924818492319 14866123 147 18409445890901825391 15444296 8 15430319053648757646 15815584 197 18051156726025881229 16112460 7 18334295413942084522 16728300 4 17895753968120615577 18603816 31 17167863062765368562 19246450 95 18120085079189300824 21033648 29 18127973001355702856 21703447 108 17766845305014432049 22122407 14 16271913940161871106 23559900 14 17630634274133429950 24893992 56 18124321769462035331 3178227 256 18267888167684631977 392239 28 18408597059677820994 46194498 28 12829505735678573378 5104073 3 18340476868429446896 56633871 153 18263640672076689114 9896288 288 17977665299868707200 > 681.86 12.96 4.95 1.78 15.06 1.78 -0.65 0.74 -9.65 -3.38 0.22 0.67 0.06 -2.46 > 1470.794 > 375.6 > 2 5 10 $$$$