123664 -OEChem-05072406093D 48 48 0 1 0 0 0 0 0999 V2000 -3.1276 1.8779 1.3095 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1933 0.0572 2.2885 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0379 0.7141 -0.9339 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8743 0.8698 -1.4912 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0589 2.9414 -0.5421 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0858 -0.6791 0.0812 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3940 -0.3735 0.6058 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0224 0.5234 0.8847 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1442 1.6307 -0.1023 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2121 -1.3003 0.1341 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3507 -2.4427 -0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6762 -3.5817 -0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6749 -0.0535 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2426 -0.2125 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4480 1.8983 -0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5379 0.1697 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5064 0.5481 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0952 -3.0165 -0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5162 -4.3238 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7655 1.0993 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4744 1.1314 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3957 2.5219 -0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8690 -0.1241 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2731 1.9459 -0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 -1.6758 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2612 -2.0373 -1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3631 -2.8624 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5179 -4.2947 -1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5197 -0.5553 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8811 -0.8560 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0516 0.1423 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1126 1.5529 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9455 0.5316 1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4553 0.6855 -1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4737 -2.5877 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2093 -2.3244 -1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7779 -3.8501 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5044 -4.7049 0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1986 -5.1796 0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7349 -3.6838 1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 -1.1819 1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4338 1.6531 0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6833 0.1185 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8921 1.6582 1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8489 2.5146 -1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2989 3.1256 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7753 3.0257 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7460 1.0554 -1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 13 2 0 0 0 0 3 14 2 0 0 0 0 4 15 1 0 0 0 0 4 48 1 0 0 0 0 5 15 2 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 29 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 28 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 M END > 123664 > 1 > 1 24 63 5 29 20 91 47 68 56 31 81 26 73 53 41 61 66 60 89 52 40 49 75 67 44 58 17 86 72 13 74 78 22 6 88 87 57 32 93 54 42 15 16 70 39 83 55 23 12 35 51 4 92 25 79 59 34 11 77 37 7 45 64 21 19 8 82 76 3 84 90 71 28 9 18 80 46 85 33 10 36 65 30 69 50 62 2 27 48 14 38 43 > 19 1 -0.3 10 0.36 13 0.63 14 0.57 15 0.72 17 0.3 2 -0.57 23 0.1 24 0.1 29 0.37 3 -0.57 4 -0.65 41 0.37 48 0.5 5 -0.57 6 -0.73 7 -0.73 8 0.05 9 0.05 > 11.6 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 12 18 19 hydrophobe 3 20 21 22 hydrophobe 3 4 5 15 anion > 22 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 0001E31000000001 > 34.746 > 50.807 > 10014705 185 18340209691251132288 105312 117 18411984663160261060 12107183 9 18263634092619139786 12293681 160 17846776269816348713 12633257 1 15213309650712826900 12788726 201 18193263315925549194 13052359 8 18411981407454127274 13103583 49 11097861744289216845 14251764 30 10375858684829758597 167882 2 18194402195281283354 17539 30 18055627571320367191 17980427 23 17603875511409606717 21033648 29 18413102875097483704 23419403 2 16956180488402640295 2838139 119 18187921746745843604 314173 85 11386368131817902680 3759504 43 18409731780846388578 4409770 3 18267861856145614623 53917941 68 18341606040415657670 559249 180 18341894104748185734 59755656 520 17917725586504359827 6327066 14 18408601448454396468 633830 44 17558012570289978370 77188 2 17328869210307766023 7970288 3 9294994769776351469 9981440 41 18336272240911224241 > 413.44 12.27 4.25 1.34 16.55 4.54 -0.37 -14.12 2.24 -4.59 0.89 -0.63 -0.2 -0.18 > 810.635 > 248.5 > 2 5 10 $$$$