70130915 -OEChem-05062422173D 76 80 0 1 0 0 0 0 0999 V2000 -3.5690 0.4515 -0.1830 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9758 -3.9909 1.8717 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4481 -0.1138 -1.8961 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6567 -4.6781 0.5416 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3732 -3.0420 -0.3779 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.9822 3.8097 1.9865 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2514 3.0766 -0.4903 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2759 4.2737 1.2847 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7390 1.2107 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7693 0.9706 0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4309 0.6798 -1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4063 -0.3704 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1620 -0.5710 -1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1669 -3.1170 2.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1303 -3.2621 0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2672 -2.9856 -1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 -4.1082 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 -1.6828 2.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 -3.5420 3.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6089 -2.2175 -2.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3963 1.1375 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5132 -4.2403 0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2560 -0.7952 -2.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3357 0.8569 -0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2665 2.1300 0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1473 1.5698 -0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0247 2.5662 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0887 2.8588 1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1354 3.3151 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5770 3.4706 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1940 4.4653 2.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6092 2.7375 -0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5762 1.2400 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3680 0.6408 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7537 0.4554 -1.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3374 -0.7432 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7231 -0.9285 -1.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5149 -1.5279 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5188 2.2792 -0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5351 1.7547 0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3351 0.9429 1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7318 0.4431 -2.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1602 1.4106 -2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4741 -0.3785 0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9366 -1.1834 0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5390 -1.4595 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0959 -0.7248 -1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9357 -2.5236 0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5934 -4.2581 0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5635 -3.9874 -1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2016 -2.4704 -1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1402 -5.0850 -0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2607 -3.8840 -1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0359 -1.6094 3.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4574 -0.9680 2.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 -1.3698 1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 -3.4821 4.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1914 -4.5867 3.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7381 -2.9164 3.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2851 -2.7315 -3.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3207 -2.1803 -3.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1964 -0.2766 -3.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4784 -0.8331 -1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0987 2.3357 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6737 1.3793 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0460 2.9304 -1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7757 3.2547 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6934 4.5512 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2734 5.2300 2.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6123 3.1105 -0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4547 2.9733 -2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0112 1.2418 0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1359 0.9067 -2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9536 -1.2100 1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0832 -1.5401 -2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4925 -2.6053 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 21 1 0 0 0 0 2 14 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 22 2 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 28 1 0 0 0 0 6 31 2 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 66 1 0 0 0 0 8 29 2 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 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 13 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 20 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 22 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 23 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 26 1 0 0 0 0 25 28 2 0 0 0 0 25 64 1 0 0 0 0 26 27 2 0 0 0 0 26 65 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 30 32 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 32 33 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 72 1 0 0 0 0 35 37 2 0 0 0 0 35 73 1 0 0 0 0 36 38 2 0 0 0 0 36 74 1 0 0 0 0 37 38 1 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 M END > 70130915 > 1.4 > 1 149 129 160 152 113 7 126 99 103 163 36 98 100 37 123 86 138 88 119 121 133 87 116 142 80 157 167 56 102 93 144 139 9 75 47 70 109 14 78 134 154 15 115 73 124 48 156 105 153 164 101 107 25 33 64 43 84 21 77 5 137 131 49 127 96 122 74 18 82 110 151 58 125 72 92 148 59 4 145 17 34 41 28 162 53 30 23 108 26 161 62 169 19 140 141 111 90 61 136 16 54 71 20 51 29 130 91 97 8 112 114 166 104 165 159 6 120 89 57 158 12 27 10 40 135 45 35 168 143 85 31 22 66 76 147 32 3 79 83 38 150 69 117 42 46 118 24 128 44 2 60 65 13 155 68 50 95 146 39 67 132 55 94 106 11 52 81 63 > 39 1 -0.36 14 0.28 15 0.27 16 0.27 17 0.33 2 -0.43 21 0.08 22 0.66 23 0.28 24 0.08 25 -0.15 26 -0.15 28 0.31 29 0.41 3 -0.36 30 0.37 31 0.47 32 0.14 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.57 5 -0.81 6 -0.62 64 0.15 65 0.15 66 0.4 69 0.15 7 -0.87 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 8 -0.62 9 0.28 > 13 > 13 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 3 14 18 19 hydrophobe 3 6 8 31 cation 3 7 8 29 cation 5 9 10 11 12 13 rings 6 2 5 14 15 17 22 rings 6 21 24 25 26 27 28 rings 6 33 34 35 36 37 38 rings 6 6 8 27 28 29 31 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 042E1CE300000001 > 122.3496 > 66.149 > 10006869 2 18127684925140436791 1100329 8 18271803574843700181 12128747 34 17975419328003745983 12156800 1 18122883559593864459 12788726 201 18201168689092402100 1361 2 18410576171622179328 13947930 73 17968105243870178842 14020679 6 18268144447232963085 14725015 67 18339920425061692224 17974551 9 18120940774007401399 19315092 285 17025710348347745659 19319366 153 18408595968434601782 20764821 26 18337950220715436586 3178227 256 18341906225008413817 3383291 50 18273498996146468814 50080093 196 17469331331324596946 5081480 168 11887373747988879435 6669772 16 18337950211508342701 9896288 288 17840584791629775512 > 738.62 10.89 7.14 2.42 6.63 2.45 0.71 -3.85 -3.95 -4.02 4.51 0.75 1.58 -0.58 > 1579.813 > 408.1 > 2 5 10 $$$$