55962146 -OEChem-04262417483D 50 52 0 0 0 0 0 0 0999 V2000 3.2914 0.5262 2.3799 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0321 -3.8755 -1.8918 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9411 1.0957 -0.5286 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1863 2.5317 1.1445 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7374 -1.5532 0.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6103 1.1949 -0.7022 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1437 0.9171 0.5148 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0258 -1.5895 0.4034 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7837 1.1696 -0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9346 1.6651 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -1.2362 2.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5716 1.1198 -0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 -1.9409 1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8278 1.0935 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 0.4568 -1.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4624 1.8579 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 1.8509 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5439 1.2053 0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 0.4317 -1.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8564 1.8330 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8957 0.5085 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4233 2.0824 -1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6819 -2.2647 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6483 -2.2706 1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7712 1.9177 -1.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0182 -2.9185 -1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9844 -2.9244 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6694 -3.2483 -0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5822 1.3348 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7937 -0.9708 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 -1.3475 2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4429 -1.7012 3.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0299 0.6588 -1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9831 -0.0848 -2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9811 2.4365 1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9293 0.7326 1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6847 2.2647 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4453 -0.1260 -2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3474 2.4035 1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3845 0.6210 1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5358 0.9671 -0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7689 2.5415 -2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7336 -2.0180 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1030 -2.0249 2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1744 2.2361 -2.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5511 -3.1710 -1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0660 -3.1802 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6407 1.1836 -0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8870 -1.0873 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1105 -2.5801 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 28 1 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 4 17 2 0 0 0 0 5 30 2 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 33 1 0 0 0 0 7 14 1 0 0 0 0 7 29 2 0 0 0 0 8 30 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 23 2 0 0 0 0 13 24 1 0 0 0 0 15 19 1 0 0 0 0 15 34 1 0 0 0 0 16 20 2 0 0 0 0 16 35 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 30 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 25 2 0 0 0 0 22 42 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 24 27 2 0 0 0 0 24 44 1 0 0 0 0 25 29 1 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 55962146 > 1 > 1 171 66 75 88 82 86 111 163 152 6 144 154 168 129 107 127 131 126 59 156 15 136 10 34 64 67 162 134 81 118 140 149 57 165 51 60 104 3 109 151 90 44 61 74 130 69 43 48 150 83 164 161 99 72 38 96 101 5 120 70 132 89 114 125 169 31 14 22 42 110 160 35 91 103 56 85 135 53 32 123 45 39 25 148 4 157 173 133 7 12 50 100 105 68 77 137 40 106 71 87 116 55 167 18 76 58 145 124 159 155 153 24 73 41 141 78 170 84 98 16 113 97 29 121 30 142 21 112 143 117 54 62 166 65 46 9 172 128 36 28 146 79 11 2 33 108 102 115 52 122 147 139 47 37 93 26 19 119 95 20 158 49 27 80 92 94 63 23 8 13 138 17 > 44 1 -0.33 10 0.09 11 0.37 12 0.08 13 -0.14 14 0.41 15 -0.15 16 -0.15 17 0.54 18 0.28 19 -0.15 2 -0.19 20 -0.15 21 0.06 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.19 29 0.16 3 -0.36 30 0.57 33 0.37 34 0.15 35 0.15 38 0.15 39 0.15 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.57 50 0.37 6 -0.55 7 -0.62 8 -0.8 9 0.12 > 10 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 6 13 23 24 26 27 28 rings 6 7 10 14 22 25 29 rings 6 9 12 15 16 19 20 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0355EA2200000001 > 89.1856 > 45.675 > 10674148 151 17632866330737276980 11181472 205 18335143043335395389 11421498 54 18271811168821289440 11456790 92 12175639360036074071 11963148 33 18335415824759949115 12156800 1 16736968935981602854 12788726 201 17545309139998349278 13150687 139 18188790447965211420 14211702 104 17968104166208135315 14251740 57 18341334392529893823 14863182 85 18341602682431480280 15297060 5 17917137382370318914 15537594 2 18202278117635731829 15721738 202 18271810077287166379 15799311 1 18261967318489577489 19301679 30 18260270716651655201 1979834 28 18272078375335815738 20465049 17 18342749524393279580 20771845 140 18202841042003887338 21033648 29 13973670750491978020 21197605 99 18335422430034379323 21304303 94 18341909476330052734 21344244 181 17988378017978362390 21344244 246 18337965476798325502 21421861 104 18197220252463221804 21623969 137 18260828189698419321 4340502 62 18408604777465234532 437795 51 18340498815047730318 59755656 215 18261680358517947931 6287921 2 17986096427765245814 6443934 186 18334577962444224175 > 581.41 15.68 3.92 1.81 33.93 3.42 0.3 0.35 2.61 -3.63 -1.07 -1.92 0.33 -0.47 > 1232.548 > 327.9 > 2 5 10 $$$$