70012680 -OEChem-05102417593D 57 60 0 1 0 0 0 0 0999 V2000 2.1505 2.1406 0.8374 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1354 0.5195 -0.3247 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7814 -0.1278 -1.9746 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7446 1.4583 2.2318 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3918 -1.4487 1.0636 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6655 0.2883 -0.9356 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8672 -0.1987 -0.2246 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 -1.1483 -0.5676 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2395 -1.9899 -0.8268 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5765 2.3758 -0.9298 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9556 1.9903 -0.5456 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8112 1.0943 0.1035 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2327 1.5848 -0.1196 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0594 0.8190 -1.1863 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4928 2.3568 1.1551 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1516 3.0333 1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2221 0.2852 -0.0655 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4686 1.0423 -0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 -1.0201 -0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4891 0.1329 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4623 0.7112 1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2142 -0.8505 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7721 0.6508 -0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7959 -0.5974 2.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9763 -3.4184 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2657 -4.1751 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8625 2.7583 -0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9148 -3.7253 0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1596 -4.5416 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8175 0.1914 0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2776 2.2642 -0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9094 1.7274 -1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3345 3.0509 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9223 3.2286 2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0826 3.9676 0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4276 1.0788 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3389 1.3696 1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6297 1.2338 1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0315 0.8964 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1926 -0.4689 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8988 -1.6176 -0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6743 -1.1886 -0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5954 0.3039 -2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8360 1.9916 3.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8925 -1.0945 2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4864 -0.4660 2.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2063 -1.7488 -1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2551 -3.5801 0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5337 -3.8066 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9782 -4.0398 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0386 -5.2467 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0464 3.8255 -0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1998 -3.8331 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1933 -2.6668 0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 -5.6045 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6070 -4.2059 2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9085 -4.4317 0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 13 1 0 0 0 0 2 39 1 0 0 0 0 3 14 1 0 0 0 0 3 43 1 0 0 0 0 4 15 1 0 0 0 0 4 44 1 0 0 0 0 5 22 1 0 0 0 0 5 24 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 7 42 1 0 0 0 0 8 19 2 0 0 0 0 8 20 1 0 0 0 0 9 19 1 0 0 0 0 9 25 1 0 0 0 0 9 47 1 0 0 0 0 10 18 2 0 0 0 0 10 27 1 0 0 0 0 11 23 1 0 0 0 0 11 27 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 70012680 > 1 > 1 110 186 171 67 200 116 185 150 56 63 192 174 177 138 112 92 146 172 48 31 95 106 72 18 91 98 111 108 64 99 191 70 196 166 57 25 134 136 164 39 77 167 94 109 188 178 58 74 119 168 79 115 44 61 157 105 93 181 128 97 84 46 28 120 78 141 82 45 144 159 88 193 27 51 55 179 135 198 197 184 147 81 160 104 50 90 100 154 129 35 126 156 189 180 183 117 49 132 163 40 161 103 42 158 162 47 12 73 130 107 62 113 118 149 102 165 87 143 33 187 122 123 152 11 76 176 121 4 170 24 173 89 101 151 190 26 96 66 155 201 29 85 175 6 137 195 169 41 131 80 38 86 148 21 8 9 10 32 68 59 153 199 194 30 54 14 71 5 114 16 53 69 17 19 182 52 140 142 83 34 60 75 145 23 124 20 65 3 15 133 22 43 37 7 139 2 127 13 36 125 > 31 1 -0.56 10 -0.57 11 -0.62 12 0.28 13 0.28 14 0.54 15 0.28 16 0.28 17 0.37 18 0.11 19 0.27 2 -0.68 20 0.23 22 0.28 23 0.41 24 0.28 25 0.37 27 0.47 3 -0.68 39 0.4 4 -0.68 42 0.4 43 0.4 44 0.4 47 0.4 5 -0.56 52 0.15 6 0.05 7 -0.87 8 -0.57 9 -0.85 > 10 > 18 1 1 acceptor 1 2 acceptor 1 2 donor 1 29 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 cation 1 7 donor 1 9 donor 3 10 11 27 cation 4 6 8 9 19 cation 5 1 12 13 15 16 rings 5 5 17 21 22 24 rings 5 6 8 18 19 20 rings 6 10 11 18 20 23 27 rings > 29 > 2 > 3 > 0 > 0 > 0 > 1 > 6 > 042C4F0800000001 > 63.8632 > 91.503 > 10006869 2 17987236638825131537 10074138 170 17835498780924379482 11070050 100 18131060576087549306 11796584 16 16153708760885428961 11963148 33 18188492488245122323 12293681 25 17532683228754340003 12596602 18 17346051043156210867 12633257 1 18127958905447162632 13140716 1 18122068873386184469 13533116 47 18336263457508002563 13540713 4 18116708522335833429 14028597 1 17846502508943630794 14444916 359 18340485664728158184 146900 427 18201445778748793363 14739800 52 17561078099266548161 14863182 85 18261406567058427679 14910700 183 18266737081082022601 15183329 4 12108050215993454393 15420108 30 18059291071376752959 15475509 84 17840603495917301721 15927050 60 18341607183579098262 17913733 40 18342177790925971035 19841028 212 18409167715362695467 20028762 73 18125162890633226615 21285901 2 11314844904937401520 22182313 1 18261107423050556581 22224240 67 18200590436054064297 22956985 138 17823971239232051306 23559900 14 17968942955592139231 3117164 225 17909274581314552961 3178227 256 18410859867577043056 392239 28 17988372567422276833 4340502 62 18130230453377244397 465052 167 17531248417319129085 5104073 3 18339936900983027337 5265222 85 18263092171057558980 58807428 26 18340477984640726740 59755656 215 18333454239716795638 6442390 28 18342177829337752188 7288768 16 17055808688615047608 > 537.57 13.16 4.88 1.59 17.42 5.66 0.59 1.1 7.15 -8.55 1.29 -0.35 -0.19 1.17 > 1138.755 > 296.5 > 2 5 10 $$$$