159594 -OEChem-04182419533D 75 78 0 1 0 0 0 0 0999 V2000 -3.5951 -1.7358 -2.7879 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5825 -2.6948 -3.2626 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9241 1.6694 2.5991 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1786 2.0277 0.6927 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8558 2.6852 1.5773 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9854 -5.4917 2.2864 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1781 0.0661 -0.8000 N 0 0 2 0 0 0 0 0 0 0 0 0 3.3814 1.7535 0.0239 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7642 -1.0879 -1.4640 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9616 0.4083 -1.7784 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2456 -1.2621 -1.2795 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5677 1.0321 -1.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0327 1.0330 -0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0839 -2.3944 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6178 0.2825 -0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2677 -1.9329 -2.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8904 1.0143 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0186 1.4307 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1598 1.6256 -1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8673 -3.4650 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3965 -2.3647 0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8899 1.5944 1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1575 2.2064 -0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9930 2.1745 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 -4.5058 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0938 -3.4056 1.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9246 2.8325 0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 1.0375 -0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6894 -4.4762 1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9333 4.1718 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9588 -0.1580 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1722 2.3622 2.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 5.2991 0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0071 -0.8962 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5780 6.6076 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6288 -2.0453 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4618 -5.3980 3.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3256 -1.4041 -0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2556 0.5470 -2.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -1.4507 -2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6033 2.0286 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 1.1333 -2.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9111 0.4808 -1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1498 -0.6054 -0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0290 0.5742 0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2695 1.6386 -2.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2492 -3.5015 -1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9985 -1.5375 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0283 2.6639 -1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9435 -2.2785 -3.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7809 -5.3369 -0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4970 -3.3180 2.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3017 2.9223 1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9317 2.5595 1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1574 1.7383 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9229 0.7088 -1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5072 4.0779 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9098 4.4350 -0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4230 0.1864 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1727 -0.8603 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9717 3.2918 3.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8274 1.7305 3.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 5.4360 1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5410 5.0303 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7970 -0.2001 -1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5448 -1.2856 -1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5753 6.9193 -0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0027 7.4000 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 6.5103 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8683 -2.7750 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3730 -2.5606 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1278 -1.6824 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 -6.2888 4.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 -5.4127 3.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 -4.5301 4.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 50 1 0 0 0 0 2 16 2 0 0 0 0 3 22 1 0 0 0 0 3 32 1 0 0 0 0 4 18 2 0 0 0 0 5 24 1 0 0 0 0 5 32 1 0 0 0 0 6 29 1 0 0 0 0 6 37 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 18 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 39 1 0 0 0 0 11 14 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 17 22 1 0 0 0 0 17 45 1 0 0 0 0 19 23 2 0 0 0 0 19 46 1 0 0 0 0 20 25 1 0 0 0 0 20 47 1 0 0 0 0 21 26 2 0 0 0 0 21 48 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 25 29 2 0 0 0 0 25 51 1 0 0 0 0 26 29 1 0 0 0 0 26 52 1 0 0 0 0 27 30 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 31 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 30 33 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 34 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 35 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 36 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 M END > 159594 > 1.2 > 1 17 2 10 22 15 23 27 3 13 26 33 5 29 8 7 20 9 19 18 31 21 14 12 4 24 25 16 30 32 6 28 11 > 39 1 -0.65 10 0.14 11 0.41 12 0.27 13 -0.14 14 -0.14 15 0.33 16 0.66 17 -0.15 18 0.57 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 0.3 28 0.3 29 0.08 3 -0.36 32 0.56 37 0.28 4 -0.57 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.5 51 0.15 52 0.15 6 -0.36 7 -0.81 8 -0.66 9 0.06 > 14.6 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 35 hydrophobe 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 3 1 2 16 anion 5 3 5 22 24 32 rings 5 7 9 10 11 12 rings 6 13 17 19 22 23 24 rings 6 14 20 21 25 26 29 rings > 37 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 00026F6A00000001 > 92.8375 > 71.26 > 12107183 9 18131069290919356484 12788726 201 17767666614245323951 133893 2 17827041097060667047 13690498 29 8789234900763088040 14020679 6 18410302397785840806 14394314 77 18340475666170965098 15392192 29 18410018707397426198 16112460 7 18272371958458888648 16114785 44 18052545657760352065 18393751 57 18262519316440872625 19319366 153 18189906305352415742 21796203 349 17688040717045202051 283562 15 18124582344182670647 437795 51 17971491601913108622 4616759 239 17399488609162057792 5265222 85 18041574568088815486 6371380 46 18409169896798977264 7288768 16 18269279130654335817 > 716.26 12.18 8.68 2.85 5.22 1.18 -0.67 -16.06 -1.87 9.9 -6.94 -3.88 2.94 -1.67 > 1510.546 > 404.8 > 2 5 10 $$$$