59420113 -OEChem-04162401443D 53 56 0 0 0 0 0 0 0999 V2000 0.6191 -3.8906 -2.8293 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0453 -5.4441 -0.3417 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0570 -0.2479 0.2886 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3919 2.4368 -0.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6055 0.9471 0.3924 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3117 -0.1373 0.5512 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4894 1.3773 -1.2406 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6349 2.2514 -1.9036 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4189 0.5808 1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1210 0.6765 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7425 1.0713 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0362 -1.4935 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4967 0.7108 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2338 1.5379 -0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8025 0.1791 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9101 2.4185 0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1337 -0.0308 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1443 -1.9721 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 -2.3481 1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0302 0.6339 0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6138 1.5982 -0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1379 2.8734 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1979 1.9810 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5140 0.0484 1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2546 0.8639 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4856 -3.3052 -1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6100 -3.6813 1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2955 2.1324 -2.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7184 -4.1599 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8024 -1.6068 0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4804 3.8277 -0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1949 0.1714 1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5816 -0.0107 2.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1793 1.4329 1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6346 -0.8502 1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 3.1246 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5799 -0.6719 1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0275 -1.3163 -1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1583 -2.0272 2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2112 2.2311 -1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1953 3.9320 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9433 -0.5471 1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7831 -4.3493 2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8187 2.7099 -2.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7237 -2.1666 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0252 -2.0494 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5837 -1.7145 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7987 4.1080 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3421 4.4455 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4971 4.0146 -1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2734 0.3577 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8421 0.4894 2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0516 -0.9017 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 29 1 0 0 0 0 3 20 1 0 0 0 0 3 30 1 0 0 0 0 4 23 1 0 0 0 0 4 31 1 0 0 0 0 5 25 1 0 0 0 0 5 32 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 7 28 1 0 0 0 0 8 14 1 0 0 0 0 8 28 2 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 21 1 0 0 0 0 15 20 1 0 0 0 0 15 35 1 0 0 0 0 16 22 2 0 0 0 0 16 36 1 0 0 0 0 17 24 2 0 0 0 0 17 37 1 0 0 0 0 18 26 1 0 0 0 0 18 38 1 0 0 0 0 19 27 2 0 0 0 0 19 39 1 0 0 0 0 20 23 2 0 0 0 0 21 25 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 26 29 2 0 0 0 0 27 29 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 59420113 > 1 > 1 172 6 57 82 73 90 157 110 11 164 119 155 122 117 37 94 92 124 61 129 89 153 107 141 38 121 76 151 60 171 86 67 158 72 169 144 5 134 95 152 170 105 33 108 70 71 83 88 126 128 54 162 140 137 32 91 56 77 115 139 99 106 12 156 49 35 160 41 166 127 87 68 7 146 163 74 22 168 55 109 31 116 30 44 4 25 149 97 69 93 53 17 104 34 142 84 24 13 135 133 96 26 36 58 51 136 113 100 147 75 85 50 150 81 111 2 63 167 138 46 80 125 79 103 159 174 98 143 66 120 40 64 165 20 131 112 18 78 10 173 47 43 102 132 114 23 15 59 154 19 42 118 130 29 27 14 28 65 52 161 62 16 39 145 3 175 48 21 123 45 148 8 101 9 > 41 1 -0.18 10 0.41 11 -0.14 12 0.1 14 0.31 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 0.08 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.08 26 0.18 27 -0.15 28 0.47 29 0.19 3 -0.36 30 0.28 31 0.28 32 0.28 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.36 6 -0.57 7 -0.62 8 -0.62 9 0.51 > 7 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 6 7 10 cation 3 7 8 28 cation 6 11 15 16 20 22 23 rings 6 12 18 19 26 27 29 rings 6 13 14 17 21 24 25 rings 6 7 8 10 13 14 28 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 038AADD100000001 > 145.1142 > 45.849 > 10165383 225 18338520840705625080 10369192 42 18335423495265442101 10906281 52 17676504843231447841 11115154 58 16831760234030476415 11421498 54 17560805373080151817 11488393 25 18194682570735680675 12156800 1 17829640552875299486 12160290 23 17836050718460431627 12422481 6 18337398235560710587 12788726 201 17765130049674223986 133893 2 18055080856348151498 13540713 4 17897162430454242997 13681431 1 17766264380427327642 13757389 114 18048046447336733781 1454969 45 18263076781825603551 14790565 3 18410571833409999601 14840074 17 18188483687988079341 16114785 44 17977381969086102498 1813 80 17268627604140628303 20771845 140 17131539540790836271 21033648 29 18268987772725925033 21120745 212 17328871409214477236 21365058 27 18270408299151973455 22182313 1 17968657091602210453 23559900 14 17755852031582934285 249057 3 18410295831408657556 3004659 81 12823024127185777024 3178227 256 18410292467562756218 3298306 158 18336257930180355142 3388396 114 16315007412659275396 3411729 13 18341899537475029347 3729539 64 18268728125473950334 4058900 60 18341066145794089768 4461854 278 18048618181411652515 469060 322 13696976553549729746 58260988 521 18334582312792746026 59755656 215 18337111159877658203 6669772 16 18341895186800226982 6679774 75 18261938679696174010 7226269 152 10158885453865685523 81228 2 17617349111057623746 > 620.59 11.88 5.5 1.76 9.86 7.22 -0.9 -11.43 3.05 -5.98 -2.31 0.73 0.79 0.42 > 1353.492 > 340.4 > 2 5 10 $$$$