69608244 -OEChem-04242416023D 50 53 0 0 0 0 0 0 0999 V2000 -2.9314 -1.0029 1.9570 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.1710 -1.6219 0.9117 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7709 1.2378 0.1384 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.4393 -0.5732 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3790 -2.8042 -0.5917 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3349 -4.1134 -0.0740 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1514 -0.0208 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4858 0.8114 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6302 1.1355 -0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0434 0.9568 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1187 -1.6920 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6468 -0.6376 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3692 1.0122 -1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9653 -0.2216 0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6878 1.4283 -0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4532 -1.7093 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4587 -0.2739 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9422 2.0214 -0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2679 -0.4994 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3940 0.8024 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5935 -0.3967 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0144 -2.9610 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7723 -0.4401 0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2559 1.8551 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6710 0.6242 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9428 1.8146 0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6129 0.9403 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0405 -3.9637 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7104 2.9649 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3806 2.0903 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9294 3.1027 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3541 0.2838 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5346 2.0459 -1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0443 0.2262 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2456 -1.4348 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2422 1.5022 -1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0749 2.2405 -1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7678 -1.1106 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6321 2.9863 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7104 0.3553 0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1288 -1.2495 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0505 -3.1072 0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9557 2.6839 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6937 0.4945 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0126 1.7441 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9808 0.1627 -1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4704 -4.8729 -0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3621 3.7512 1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3298 2.1979 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5278 3.9976 0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 23 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 34 1 0 0 0 0 5 11 2 0 0 0 0 5 28 1 0 0 0 0 6 22 1 0 0 0 0 6 28 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 15 2 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 17 38 1 0 0 0 0 18 24 2 0 0 0 0 18 39 1 0 0 0 0 19 21 2 3 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 29 1 0 0 0 0 26 45 1 0 0 0 0 27 30 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 31 2 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > 69608244 > 1 > 2 99 95 111 91 56 36 166 105 170 139 174 127 13 163 58 25 61 150 68 108 29 66 161 43 71 176 123 113 158 73 17 18 21 144 104 152 149 34 64 134 72 79 109 178 76 44 84 87 50 160 55 92 164 89 38 102 74 153 19 145 48 26 8 107 37 28 122 131 136 181 80 39 57 59 23 82 93 128 4 175 130 49 116 171 67 70 120 173 88 90 121 52 98 101 51 155 30 31 115 159 7 16 83 97 14 135 33 78 81 165 10 77 180 141 140 177 132 146 96 147 3 117 63 9 1 151 46 112 86 137 54 69 110 11 60 148 114 125 119 172 154 168 179 41 47 6 100 138 143 124 22 27 85 133 157 169 129 24 15 65 103 142 94 53 32 62 126 12 45 156 20 162 40 35 5 106 167 75 42 118 > 48 1 -0.18 10 -0.14 11 0.41 12 -0.15 13 -0.15 14 0.18 15 -0.15 16 0.03 17 -0.15 18 -0.15 19 -0.18 2 -0.19 20 0.03 21 -0.18 22 0.16 23 0.19 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.47 29 -0.15 3 -0.36 30 -0.15 31 -0.15 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.6 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 6 -0.62 7 0.1 8 0.08 9 0.42 > 7 > 8 1 3 acceptor 1 4 donor 3 4 5 11 cation 3 5 6 28 cation 6 10 17 18 23 24 25 rings 6 20 26 27 29 30 31 rings 6 5 6 11 16 22 28 rings 6 7 8 12 13 14 15 rings > 31 > 0 > 0 > 0 > 1 > 0 > 1 > 4 > 0426233400000002 > 111.0035 > 40.734 > 10 15 18186800296767497720 10050765 1 18123187900929076661 10165383 225 18410573999249819060 10319688 67 16732983132751981865 10391435 84 18114180840067512595 10835480 77 18408322160169400805 10930396 42 16878215459075612836 10939801 23 18343018891889195023 11181472 205 17630334039278224673 11315181 36 18272370846737254193 11374522 155 18261395615209295396 12144603 126 17917997153576990345 12592606 108 8646771096887817996 14142895 15 18413103987609531381 14168556 18 18336545010215708325 14216079 64 8790889588379073900 14461889 52 18187086160789452026 14565420 104 18408598159390103794 14675020 138 16298387929253170410 14849402 71 18343865528680459977 15328829 1 16917349255482732761 15419008 91 17896025565163558949 15890870 6 18411420648915358112 16992787 43 18343865519842215625 19315958 150 18411985728734571971 21130935 74 18263365807196980971 21315759 40 12973894697749023221 21521721 280 18341331111396412899 21987483 16 18113056030360236155 22224240 67 18334857229665209454 23522609 53 17417260827455329281 23845131 108 18408322216316076298 24771293 8 18113901546301614725 24771750 20 17824559683763299493 3418910 222 18342748403392049873 34797466 226 17989209205175371694 4073 2 18335422361752706907 437795 51 18343580763272737240 4403749 210 18266742574756611946 45377200 153 15841259459378164751 4625314 4 18340769256311765310 5109719 28 18411143554008730712 5758199 1 18342174479289784460 9849439 229 18335143133512708532 > 611.75 28.78 3.82 1.07 17.63 3.17 0.25 -22.05 2.78 -7.7 -0.05 0.38 -0.12 2.48 > 1326.747 > 332.1 > 2 5 10 $$$$