70484899 -OEChem-05122415523D 61 61 0 1 0 0 0 0 0999 V2000 1.7473 -1.1464 -1.7094 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -3.4123 -1.8183 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5602 3.0088 1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7677 2.3205 1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2908 2.4832 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8688 2.4546 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6474 3.1520 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2186 1.8289 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3440 2.6819 -1.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2920 2.0398 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7263 1.1980 -1.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6149 1.3912 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7131 0.8146 -0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6777 1.5695 -0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4378 -3.0876 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6907 -2.3330 0.3652 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8317 -2.3157 0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4587 -0.1093 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2054 -0.8708 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2616 -1.4986 1.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5886 -2.4104 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4484 -0.7763 1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7756 -1.6880 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9800 -2.9081 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7496 -2.3863 -1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2232 2.8998 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3811 4.0845 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5802 1.2553 1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.7354 2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4115 1.4021 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6636 2.6493 -0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5231 2.0002 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0208 3.5209 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2975 2.9835 0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 4.2369 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5656 2.2571 1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 0.7548 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2491 3.2870 -1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6958 2.8992 -2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4418 3.1136 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9489 1.6114 -1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 0.6119 -1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1997 0.9943 -2.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9715 1.8319 1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4645 0.3204 0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6737 1.3224 -0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3650 1.1089 -1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8747 2.6305 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6151 1.0993 -0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5715 -3.3518 1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 -4.0505 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6261 -1.2815 0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2089 -0.3101 1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -1.4125 2.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2685 -3.0470 -1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7692 -0.1409 2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3581 -1.7896 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0948 -3.9671 0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9830 -2.8163 2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8549 -2.3765 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 -1.1848 -2.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 61 1 0 0 0 0 2 25 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 6 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 7 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 14 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 18 2 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 52 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 54 1 0 0 0 0 21 23 2 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 M END > 70484899 > 1.6 > 1 75 69 98 17 57 86 21 7 40 46 48 84 88 38 16 6 63 39 68 50 65 33 51 54 8 20 95 62 91 53 45 97 29 67 64 90 81 70 44 24 92 37 23 96 79 85 77 35 14 30 26 13 47 74 32 49 34 93 72 15 94 41 71 76 66 4 52 73 22 11 31 43 87 83 12 42 78 25 80 36 3 19 55 61 59 82 28 18 60 10 58 2 9 89 27 5 56 > 21 1 -0.65 11 0.14 13 -0.29 15 0.14 16 0.06 17 -0.14 18 -0.18 19 0.03 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 25 0.66 46 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 61 0.5 > 14 > 6 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 24 hydrophobe 3 1 2 25 anion 6 17 19 20 21 22 23 rings > 25 > 0 > 1 > 1 > 0 > 0 > 1 > 1 > 043383A300000001 > 32.0962 > 30.505 > 107951 10 17531241802989937641 11578080 2 17532627098021745511 13402501 40 18340208599675493217 13941206 138 17894623760319299224 14251740 79 18411421751809480016 14251757 17 18265327314107173209 14251757 5 18117843424336164680 14251764 38 18265046929830538160 15210252 30 17330256287518237281 20764821 26 18338509721171945504 23566358 2 18339362954990453985 238918 7 18272082838402850484 3027735 51 18343308067167274161 3298306 158 18411408536120970984 373842 8 18265322929520583890 5085150 59 18341601621701191376 508706 21 18265331892463176638 5265222 85 18190467253898699100 5283178 26 17908719662538414257 59755656 215 18264477550917645351 > 502.75 10.16 5.27 1.67 12.12 0.84 0.18 -6.92 3.13 1.29 0.15 -0.31 0.26 1.36 > 984.258 > 301.1 > 2 5 10 $$$$