4975874 -OEChem-04252406243D 45 47 0 1 0 0 0 0 0999 V2000 -0.6895 0.6102 -1.9966 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0016 -1.8612 0.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 1.4743 0.0959 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6907 0.1295 -1.0481 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2838 0.1027 1.1368 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1591 1.8828 -0.2004 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5867 3.1214 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0580 0.6767 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0076 3.5800 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6208 4.2944 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4151 -0.9247 -0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1444 -0.9204 0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 0.8643 -0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2580 -1.8535 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7416 -1.8930 1.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3634 0.5447 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8437 -2.8144 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5915 -2.8355 1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1799 -0.4756 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4506 -0.6424 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7227 -1.4391 -1.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2331 0.3454 0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3697 -0.3130 1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1811 -1.6537 0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 2.1617 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5671 2.8676 1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0942 3.8187 -0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2790 4.4753 0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7469 2.8087 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5717 4.5744 -0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9435 5.1740 0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 4.0469 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 1.5865 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6500 0.4250 -2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4521 -1.8349 -2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5520 -1.9179 2.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6627 1.2249 0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5079 -3.5585 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0615 -3.5948 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3002 -2.3695 -1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8631 -0.9985 -2.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6743 -1.7283 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0470 1.4104 0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2210 0.1338 1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7615 -2.5403 1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 20 1 0 0 0 0 2 24 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 3 33 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 34 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 3 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 4975874 > 0.8 > 7 32 47 29 46 28 40 31 48 42 26 30 19 18 43 25 35 24 38 4 44 41 9 8 16 37 21 13 27 39 34 45 3 11 1 22 14 20 10 12 6 5 33 15 17 36 23 2 > 31 1 -0.57 11 -0.15 12 0.23 13 0.62 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 -0.09 2 -0.28 20 0.09 21 0.14 22 -0.15 23 -0.15 24 -0.01 3 -0.73 33 0.37 34 0.27 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.03 43 0.15 44 0.15 45 0.15 5 -0.57 6 0.48 8 0.01 > 6 > 10 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 donor 1 4 donor 3 4 5 8 cation 3 7 9 10 hydrophobe 5 2 20 22 23 24 rings 5 4 5 8 11 12 rings 6 11 12 14 15 17 18 rings > 24 > 0 > 1 > 0 > 1 > 0 > 1 > 2 > 004BED0200000007 > 45.1826 > 50.856 > 10074138 170 17693078679017573976 10622 236 16881585256262188242 10928967 22 17894618263004662739 114674 6 18114176492595349498 11991303 11 16735503068170567869 12107183 9 18270691857583773737 12553582 1 18342730789503315366 12633257 1 18131068251357858215 13103583 49 18270410390906496297 13533116 47 18336551637698503347 13540713 4 18115847685998650861 13673619 4 18040438767823419039 13785724 45 18057058925195913367 13914758 101 18412820271598759127 13955234 65 18268429220839873064 14251764 30 18261114032652101779 14347424 109 18341617031917547809 14420673 8 18337397024538396171 14528608 73 8286198340755239771 14739800 52 17059206119647467897 15042514 8 18124598574231247728 15142526 21 17264120053138415385 15250474 111 17914323830719753183 15475509 35 18115033008365009995 15475509 84 17846221020713617185 15537594 2 18410293627035679630 15842332 3 17486756743836206453 15927050 60 18052823842745043862 16120349 189 10231165153927836690 1813 80 18342741775945112612 1979834 28 17417820504295972447 20715895 44 12103578441936701219 20832881 197 18334295323494394937 21033648 29 16558471868712031369 21344244 78 18060412538856026665 21421861 104 18341890839792319224 22950370 63 18335708199830185879 23559900 14 16701484341188453085 3117164 225 18413673509268980361 314173 41 18411420600815941846 3380486 145 17485607595414347224 3421961 26 18411418435967788880 34797466 226 11025795384671112419 4073 2 18046071724975117179 463206 1 18333727996532410714 465052 167 18410582781545654191 5104073 3 18271241629707157889 56633871 153 18059289864491137871 613672 6 18123446333659101198 621550 5 18041276586772610125 6786 2 17614569563586799940 7097593 13 18128808823639985445 7970288 3 18265333911024660762 8863177 126 18187936122481295067 9841814 1 18342177782299015644 > 467.23 13.53 4.16 1.38 18.2 4.38 0.22 -12.69 -3.91 -5.69 -0.89 -0.2 -0.57 -0.01 > 1006.164 > 260.5 > 2 5 10 $$$$