70408011 -OEChem-05082409313D 46 48 0 1 0 0 0 0 0999 V2000 1.9392 -2.0114 -1.5299 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9378 2.3579 -0.2954 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 -2.1733 -0.3205 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6521 2.1020 1.2963 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8013 2.2421 -0.6761 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5036 1.5330 -1.2027 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0975 0.3043 -0.2420 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0607 -0.0800 0.3108 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4366 -2.2410 1.9271 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3265 -0.9259 -0.2227 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1028 -0.0523 -0.5739 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0507 1.1547 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4548 0.3474 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6157 -2.1100 -0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2023 -0.7624 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9466 -1.1579 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0580 1.6645 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0906 -0.9396 1.3482 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6481 -0.8138 -0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2707 -0.2784 0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3199 -0.1859 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7394 0.9539 1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8886 -0.9019 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8075 -0.2336 0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8260 1.5624 0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9753 -0.2935 -1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4440 0.9387 -0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2878 -1.3818 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2171 -0.0896 -1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 0.7204 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2412 -2.5834 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5865 -2.7795 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7301 -0.3051 2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1825 -1.3884 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8137 0.3591 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1581 -2.1154 2.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6272 -2.6214 2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0317 2.9790 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2678 1.4519 1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5427 -1.8638 -0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2727 -0.8209 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2162 0.7807 0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0899 -0.6786 1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1864 2.5224 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4485 -0.7899 -1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8059 0.9638 -1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 12 2 0 0 0 0 3 16 2 0 0 0 0 4 17 1 0 0 0 0 4 38 1 0 0 0 0 5 17 2 0 0 0 0 6 27 1 0 0 0 0 6 46 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 30 1 0 0 0 0 9 18 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 35 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 26 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 M END > 70408011 > 0.8 > 1 59 14 73 84 74 9 82 70 44 27 20 68 64 77 11 55 43 78 17 60 21 53 41 50 85 28 37 5 35 33 75 36 7 39 66 54 80 10 57 67 19 51 76 86 32 16 30 29 24 4 40 71 13 48 72 45 62 46 65 23 83 22 61 26 56 42 8 2 3 25 63 52 81 79 58 69 34 47 15 38 12 31 49 6 18 > 38 1 -0.45 10 0.44 11 0.28 12 0.58 13 0.12 14 0.37 15 -0.14 16 0.57 17 0.71 18 0.47 19 -0.15 2 -0.57 20 -0.14 21 -0.29 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 0.08 3 -0.57 30 0.37 34 0.15 35 0.15 36 0.36 37 0.36 38 0.5 39 0.15 4 -0.65 40 0.15 44 0.15 45 0.15 46 0.45 5 -0.57 6 -0.53 7 -0.39 8 -0.65 9 -0.99 > 6.6 > 13 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 1 9 cation 1 9 donor 3 4 5 17 anion 4 7 10 11 12 rings 6 1 7 10 13 14 15 rings 6 20 22 23 25 26 27 rings > 27 > 1 > 2 > 1 > 0 > 0 > 1 > 24 > 0432574B00000001 > 76.006 > 66.285 > 10299344 5 11314313836763374129 10835480 77 18335702792435198908 11089746 13 18202282511070491496 11315181 36 18273216408999821689 11719270 70 18201718445006374238 11796584 16 17385730201225456722 12236239 1 16917069932115669822 13140716 1 18198620137662126678 13402501 40 18335419046011411837 14117953 113 18342460318638901694 14790565 3 17617387620479036228 14856354 85 13334744531307550273 15142383 8 18260827090788126004 15183329 4 18411420588036262053 15238133 3 16732991911939057839 15461852 350 16773513352102799028 17349148 13 14979964683264503467 18335252 98 10952047874745590876 20105231 36 11891336409396607872 20157964 124 18201721721918403231 20511986 3 17845923078657881743 21150785 3 14261345864776374938 21298829 104 18059861614879267537 21521721 280 8214131963524775686 21792934 111 18342728608635803552 21859007 373 17968650511042530181 22224240 67 17917986184098764130 23559900 14 18411421730096688488 2838139 119 18413669093963790433 335352 9 18342178860942306302 350125 39 18412828002181552708 3633792 109 17774725251542194247 4015057 19 18271805765751937305 4017518 198 17418098711346091950 4073 2 18113904913202371442 4258327 124 13110382659794445634 5104073 3 18335991972698692826 5385378 56 17313664816353905827 59755656 215 18261675874477190750 59755656 520 17821443574296353219 6009941 240 17822014219896999067 6086070 43 17560233751529983752 6328613 192 18334585680400579388 7226269 152 17894632539533359105 > 515.21 19.4 2.3 1.24 5.59 0.2 -0.23 4.82 -0.2 -0.74 0.15 0.93 -0.32 1.17 > 1089.039 > 289.7 > 2 5 10 $$$$