10599 -OEChem-04242422113D 43 44 0 1 0 0 0 0 0999 V2000 -4.5633 -1.1856 -1.2405 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3776 -0.5043 0.7623 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6215 0.0696 0.4416 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1806 0.2902 -0.4708 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9453 -0.7182 0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9034 1.6630 -0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6938 0.4350 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9142 -0.2650 1.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3823 -2.1529 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4224 -0.7736 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1948 -0.4467 -0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3186 2.5758 -1.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2989 1.4396 0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5647 -0.3266 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0028 0.6985 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0582 1.5734 0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5094 -1.2016 -0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3726 0.8185 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2973 -0.0596 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8665 -1.0676 -0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5124 -0.8619 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2339 -0.1242 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9278 2.1946 0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9535 1.5102 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3393 0.7349 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5012 -0.9440 2.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8967 -0.2607 2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 -2.2235 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0439 -2.8548 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2942 -2.5050 -0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1525 -1.2271 -1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3059 2.0752 -2.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3018 2.9020 -1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9349 3.4760 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9870 2.1245 1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3721 2.3650 1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1941 -1.9967 -1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7260 1.6015 1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5057 -1.2287 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5300 -1.7831 -1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5234 -0.6124 0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5082 -0.7656 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3098 -1.8873 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 39 1 0 0 0 0 2 10 2 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 22 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 2 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 36 1 0 0 0 0 17 20 2 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > 10599 > 0.8 > 1 7 4 8 2 3 5 6 > 22 1 -0.65 10 0.66 11 -0.15 13 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 -0.15 21 0.28 3 -0.36 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.5 4 0.14 40 0.15 5 0.06 7 -0.14 > 5 > 8 1 1 acceptor 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 3 1 2 10 anion 3 5 8 9 hydrophobe 6 14 15 17 18 19 20 rings 6 7 11 13 14 15 16 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000296700000001 > 74.096 > 40.681 > 10 15 18270387392005518456 10366900 7 18186515522860128707 11315181 36 17240486909707672380 11796584 16 17749107798804297338 12107183 9 16553997856640161770 12236239 1 15626223524341174638 12403259 415 18272079505418876360 12596602 18 15697995279763527322 12616971 3 15482382123667509120 12633257 1 18200605790409011291 12714826 92 18333453127425630889 12788726 201 17530954757768145753 13140716 1 17630879598713352706 13288520 33 18410576184179987939 13544653 18 18341338841793921308 13862211 1 18131066035481741694 14386348 63 18342178868888740162 15375462 478 16486982795268660017 15527383 91 17561084713336874488 15788980 27 18187083936497155830 15961568 22 17677330657963344332 16752209 62 17531511136663872261 17357779 13 18337095852767397789 17844677 252 18334299756259691156 1813 80 18338252508381236964 18927931 339 18113626672240958783 19141452 34 18272091643096590559 19433438 38 18408882906403672764 19489759 90 17967530147342931924 19862831 5 15574714728910877953 200 152 17418370316349992959 20871999 31 18040710338410756101 21033648 29 18129644345097794080 21033650 10 17388556916881829804 21267235 1 18060145323713667126 22094290 60 18113336401181710501 2297311 6 18186524297547015877 23402539 116 17531245032700062981 23493267 7 18336255735373023824 23557571 272 18259983747551910756 23559900 14 18041559264456012544 26918003 58 18202848768117277234 3286 77 17774719887281003025 4214541 1 18336263461961114852 4325135 7 18260553363974765108 5104073 3 17702663221372898842 559249 180 17896027750963964026 59755656 215 18412544275692432951 633830 44 10953743321970663250 > 414.56 11.56 1.89 1.27 9.65 0.6 0.1 -4.11 0.13 -1.54 -0.43 -0.85 0.23 1.24 > 880.29 > 232.9 > 2 5 10 $$$$