69919507 -OEChem-04242408463D 82 86 0 1 0 0 0 0 0999 V2000 -4.6681 2.7183 -0.2365 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -1.2797 -0.6095 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4374 -2.4089 1.3892 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2297 5.2889 1.5231 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2877 4.3100 2.1592 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1115 -4.7829 -1.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3211 -1.3104 1.4476 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7513 1.9505 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5075 1.0671 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6051 0.8367 1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2680 1.8322 0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4615 2.3521 -0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4441 0.4095 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8778 0.7164 0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5845 1.5803 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3487 1.2043 -0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3348 -0.3790 1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7581 -0.8430 0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1028 2.7478 -2.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 1.8242 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0087 1.7953 1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3885 -2.5983 2.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9899 1.5999 -1.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9377 2.9888 0.9260 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6085 -0.4218 2.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8671 2.3716 -2.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4381 0.6885 1.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9759 -1.5807 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2763 3.3025 -0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6427 -3.7433 1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3752 4.2341 1.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8816 2.1299 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7736 -3.7343 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 -4.8107 1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0085 -4.7927 -0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3621 1.4672 -2.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 -5.8688 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8376 -1.9537 -0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1124 -5.8601 -0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0838 0.2878 -2.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0711 1.8195 -3.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3613 -1.4948 -2.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9852 -3.6605 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1020 2.9643 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9591 0.3415 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3691 1.4894 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5330 1.1030 1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1211 -0.0432 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9813 0.7886 0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9407 2.1178 1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8278 1.2980 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7824 3.3480 -2.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3951 2.6875 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1918 -2.5787 2.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5238 -2.7355 2.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8758 2.7692 1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0345 1.3113 -2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9607 -1.2761 2.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5886 2.6780 -3.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4318 0.6703 2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0151 4.1141 -0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3959 3.7057 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8349 1.7918 -0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 -2.8928 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1354 -4.8359 1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7156 -6.7004 0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6561 -3.0339 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5621 -1.7311 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2901 -6.6873 -1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8640 6.0884 1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3291 0.4822 -3.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0186 0.0633 -2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4533 -0.6059 -2.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5301 2.6507 -2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3985 0.9551 -2.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2629 2.0861 -4.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5406 -0.4146 -2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6355 -1.6869 -3.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2981 -2.0001 -2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8048 -3.8154 -1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 -3.5993 -0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4856 -2.7295 -1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 28 1 0 0 0 0 2 38 1 0 0 0 0 3 28 2 0 0 0 0 4 31 1 0 0 0 0 4 70 1 0 0 0 0 5 31 2 0 0 0 0 6 35 1 0 0 0 0 6 43 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 15 1 0 0 0 0 12 19 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 51 1 0 0 0 0 16 23 1 0 0 0 0 17 25 1 0 0 0 0 18 28 1 0 0 0 0 19 26 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 24 1 0 0 0 0 21 27 1 0 0 0 0 22 30 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 26 2 0 0 0 0 23 57 1 0 0 0 0 24 29 1 0 0 0 0 24 31 1 0 0 0 0 24 56 1 0 0 0 0 25 27 2 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 29 32 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 32 36 2 0 0 0 0 32 63 1 0 0 0 0 33 35 1 0 0 0 0 33 64 1 0 0 0 0 34 37 2 0 0 0 0 34 65 1 0 0 0 0 35 39 2 0 0 0 0 36 40 1 0 0 0 0 36 41 1 0 0 0 0 37 39 1 0 0 0 0 37 66 1 0 0 0 0 38 42 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 42 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 43 82 1 0 0 0 0 M END > 69919507 > 1.4 > 1 32 44 36 46 64 7 33 39 66 61 63 51 65 49 24 10 21 37 9 55 60 12 35 22 31 6 50 59 25 45 8 28 20 53 48 11 4 16 47 15 34 52 57 30 62 23 17 41 38 29 56 26 40 27 14 54 58 19 67 13 42 43 5 3 2 18 > 59 1 -0.36 10 -0.2 11 0.38 12 0.08 13 -0.05 15 -0.15 16 0.05 17 -0.15 18 -0.24 19 -0.15 2 -0.43 20 -0.15 21 -0.14 22 0.4 23 -0.15 24 0.2 25 -0.15 26 -0.15 27 -0.15 28 0.81 29 0.14 3 -0.57 30 -0.14 31 0.66 32 -0.29 33 -0.15 34 -0.15 35 0.08 36 -0.28 37 -0.15 38 0.28 39 -0.15 4 -0.65 40 0.14 41 0.14 43 0.28 44 0.1 45 0.1 46 0.1 47 0.1 48 0.1 5 -0.57 51 0.15 52 0.15 53 0.15 57 0.15 58 0.15 59 0.15 6 -0.36 60 0.15 63 0.15 64 0.15 65 0.15 66 0.15 69 0.15 7 0.05 70 0.5 8 -0.19 9 -0.2 > 14.6 > 12 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 3 36 40 41 hydrophobe 3 4 5 31 anion 5 7 13 14 17 18 rings 6 12 15 16 19 23 26 rings 6 14 17 20 21 25 27 rings 6 30 33 34 35 37 39 rings > 43 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 042AE31300000001 > 120.3084 > 61.049 > 10581848 31 18266462005732702674 10985338 15 18263929997974334160 12160290 23 17680138878835931760 12522641 126 18337113346148257975 12522641 24 18268156362068613777 13757389 114 17903932388921321583 14955137 171 17692808195447248195 15297060 5 18262532484108534077 15775530 1 18188220801271597867 16114785 44 17910665785503558409 21716022 299 17979932509924200132 24771750 20 18336274453051580838 27425 322 18199743807426434445 4394409 98 18335712586115882982 5776283 40 18336281054300465190 6523845 18 18259985976661387140 > 844.72 12.55 8.49 2.6 21.86 10.8 -1.21 -12.13 -2.11 -9.22 0.96 -2.39 -1.48 1.75 > 1820.665 > 467 > 2 5 10 $$$$