68836448 -OEChem-03282405513D 66 69 0 1 0 0 0 0 0999 V2000 3.1082 -0.1690 -2.4160 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9458 -3.4533 -0.5573 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7416 -3.3345 0.5434 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6078 1.3002 -0.2641 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0279 -3.7722 0.0253 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4472 -3.5140 -2.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7696 2.6496 -0.6332 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2947 -4.7254 -1.4894 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8081 5.0126 -0.5078 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8029 6.1674 0.1953 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1227 -3.4513 0.2066 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8135 -2.1560 0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1277 -0.9523 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1473 -2.1488 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1507 -4.6084 0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7756 0.2585 0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2310 -3.8811 -1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7952 -0.9379 1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1094 0.2656 0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6876 -4.4236 1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5876 2.3026 -0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2859 1.6153 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0469 0.7657 0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2244 -0.1328 0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1233 1.3534 -1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4012 2.9083 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4724 1.0099 -1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7503 2.5645 0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4705 3.8481 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0741 1.4919 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7816 3.7635 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0343 -1.4003 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5096 0.2991 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4842 2.5288 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1289 -2.2358 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6042 -0.5364 0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4140 -1.8038 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4041 4.9674 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3463 -3.5527 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5237 6.1172 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5717 -4.2187 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0911 -0.9456 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6946 -3.0786 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6587 -5.1304 1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2276 -5.2081 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8338 -0.9324 1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6283 1.2012 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2216 -5.3972 1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6002 -3.8003 2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3190 1.5926 1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2508 0.1900 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4871 0.8824 -2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0054 3.6422 1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3717 3.0506 1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3289 1.9769 -1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9347 -5.0139 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4775 -5.0859 -2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0377 -1.7482 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6729 1.2845 1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6049 -0.2002 1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2660 -2.4545 0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4354 5.0161 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8024 -3.0559 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8607 -4.5039 0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4575 -2.9045 1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0162 7.0665 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 35 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 20 1 0 0 0 0 5 39 1 0 0 0 0 6 17 2 0 0 0 0 7 21 1 0 0 0 0 7 29 1 0 0 0 0 7 55 1 0 0 0 0 8 17 1 0 0 0 0 8 56 1 0 0 0 0 8 57 1 0 0 0 0 9 29 2 0 0 0 0 9 40 1 0 0 0 0 10 38 1 0 0 0 0 10 40 2 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 16 2 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 15 20 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 30 1 0 0 0 0 18 19 2 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 32 2 0 0 0 0 24 33 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 30 34 3 0 0 0 0 31 34 1 0 0 0 0 31 38 2 0 0 0 0 32 35 1 0 0 0 0 32 58 1 0 0 0 0 33 36 2 0 0 0 0 33 59 1 0 0 0 0 35 37 2 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 39 63 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 40 66 1 0 0 0 0 M END > 68836448 > 1.2 > 1 40 119 117 65 88 132 139 127 138 118 95 51 13 10 105 143 110 41 66 173 71 181 32 53 179 31 147 145 7 174 50 5 30 25 57 102 142 47 93 111 56 100 156 131 160 164 152 166 161 101 4 2 177 49 70 109 38 129 116 168 14 180 64 37 126 96 171 46 19 79 133 167 85 170 155 92 141 162 68 97 165 136 114 159 135 140 154 108 113 11 89 77 9 27 157 52 29 121 153 144 44 75 22 58 149 134 43 115 78 26 123 76 172 17 80 42 86 60 72 175 74 8 24 103 12 124 16 54 151 91 137 112 176 39 18 81 120 55 169 28 125 21 35 59 146 84 163 83 69 148 107 106 63 150 130 94 61 90 34 82 33 20 98 158 87 62 67 122 104 3 36 128 45 23 6 48 15 73 178 99 > 56 1 -0.18 10 -0.62 11 0.48 12 -0.14 13 -0.15 14 -0.15 15 0.28 16 0.07 17 0.57 18 -0.15 19 -0.15 2 -0.19 20 0.28 21 0.1 22 0.08 23 0.42 24 -0.14 25 -0.15 26 -0.15 27 0.18 28 -0.15 29 0.41 3 -0.56 30 -0.07 31 0.07 32 -0.15 33 -0.15 34 -0.07 35 0.19 36 -0.15 37 -0.15 38 0.16 39 0.28 4 -0.36 40 0.47 42 0.15 43 0.15 46 0.15 47 0.15 5 -0.56 52 0.15 53 0.15 54 0.15 55 0.4 56 0.37 57 0.37 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 66 0.15 7 -0.6 8 -0.8 9 -0.62 > 11 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 7 9 29 cation 3 9 10 40 cation 6 12 13 14 16 18 19 rings 6 21 22 25 26 27 28 rings 6 24 32 33 35 36 37 rings 6 9 10 29 31 38 40 rings > 40 > 0 > 1 > 0 > 0 > 0 > 1 > 9 > 041A5C6000000001 > 119.8038 > 61.042 > 10100884 174 18187643639687956570 10254770 206 18410574020170975443 10677394 353 18262798437891563018 10864689 126 17691134734302130854 11093857 5 18055090773734034716 12977781 61 17914910733905815926 13347071 3 18340489971947756186 14178184 131 18343860030694468326 15320294 125 18114752547164306237 15320467 1 18337394846778383067 15439362 3 17543062386529819101 15927050 60 18122337987447140414 19311894 1 18337670944372208355 19611394 137 18343862204523407440 44426695 248 16343411917025247732 9896288 288 18267305335467942265 > 774.38 20.75 9.48 1.34 37.01 5.8 -0.7 -17.32 6 -13.53 -0.73 0.04 -0.8 -1.1 > 1655.943 > 426.4 > 2 5 10 $$$$