49786939 -OEChem-04272400353D 39 42 0 1 0 0 0 0 0999 V2000 3.8224 3.8938 -0.4930 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0998 0.0506 1.9028 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 -2.2553 -1.6329 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1650 -0.8516 -0.7514 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2255 -2.4888 0.3100 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5688 -1.1244 -1.2902 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7680 -1.4413 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3461 -1.5141 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 -1.0079 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4307 -0.0865 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7961 0.7691 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4634 0.3310 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8171 -0.1642 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 -2.4488 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1460 -1.9257 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4752 -1.5080 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2546 1.2722 -0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3916 -0.4991 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1379 2.1129 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1497 0.2738 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4672 2.5305 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4711 1.6128 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0394 2.2179 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1767 0.4465 1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0004 1.8050 0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2876 -0.6948 -2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0163 -0.0741 -1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6834 1.0587 -0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4724 -3.1499 1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9224 -2.9756 0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2439 -2.2428 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5035 1.5927 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5383 -1.5518 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3700 2.8480 -0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9507 -0.4261 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8595 -2.8623 -2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7181 3.5728 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5057 1.9387 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6193 2.5302 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 6 1 0 0 0 0 3 36 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 27 1 0 0 0 0 5 8 2 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 14 2 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 17 1 0 0 0 0 10 18 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 19 2 0 0 0 0 12 28 1 0 0 0 0 13 16 1 0 0 0 0 13 20 2 0 0 0 0 14 29 1 0 0 0 0 15 16 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 23 2 0 0 0 0 17 32 1 0 0 0 0 18 24 1 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 25 39 1 0 0 0 0 M END > 49786939 > 0.6 > 1 186 161 33 173 74 54 143 102 198 137 202 47 100 25 163 206 194 237 103 59 147 204 63 21 141 78 93 3 212 119 146 193 66 94 222 5 227 219 226 46 221 176 41 108 120 35 232 6 77 213 168 190 165 175 170 138 20 32 179 26 181 117 188 178 58 191 130 195 216 207 110 92 40 52 174 209 125 14 208 70 104 171 27 184 150 177 113 196 152 223 129 98 49 159 189 225 10 13 76 205 228 23 217 109 158 214 71 116 160 39 140 132 56 7 162 235 211 185 199 107 112 139 50 127 236 153 203 38 80 4 115 200 65 95 154 61 99 149 17 64 210 16 229 86 134 101 166 169 151 133 43 68 180 215 18 81 218 87 34 19 72 172 111 197 144 44 28 91 224 231 90 233 156 60 51 11 24 114 105 164 234 69 9 75 84 45 29 42 118 73 48 36 85 201 230 12 37 22 82 55 106 8 89 167 183 123 30 155 145 157 187 15 124 97 53 62 128 121 142 57 182 79 2 192 136 220 126 88 96 83 67 135 148 31 122 131 > 36 1 -0.18 10 -0.14 12 -0.15 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 0.18 24 0.19 25 -0.15 27 0.27 28 0.15 29 0.15 3 -0.68 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 37 0.15 38 0.15 39 0.15 4 0.03 5 -0.57 6 0.6 7 -0.2 8 0.01 9 0.05 > 3 > 8 1 3 acceptor 1 3 donor 1 4 donor 3 4 5 8 cation 5 4 5 7 8 14 rings 6 10 17 18 23 24 25 rings 6 11 13 19 20 21 22 rings 6 9 11 12 13 15 16 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02F7B03B00000001 > 57.595 > 40.623 > 10 15 18187090572242915881 10319926 262 18259707795998159722 10692045 39 17968650515437984354 10763959 59 18412554214947973220 10928967 22 10809337875679003944 12107183 9 18261943095085187514 12403259 118 18339634650664085770 12403259 415 18339656593309369686 12422481 6 17385720288261323317 12596602 18 16950844829076607753 12633257 1 15864079792493898327 12769317 202 18273493485545178696 12778500 126 17749380421990210176 12788726 201 16739205453795779786 12925494 130 18047747092981628877 13402501 40 18411698789842302496 13561361 72 18260825964674096156 13785724 45 18048310056062357130 14216079 64 9079110047804746545 14223995 32 17900250906001203869 14251764 38 18410299115845589017 14739800 52 18335691698824324171 15238133 3 18334296505153882500 15419008 145 18115857521716202368 15537594 2 10881403144907606440 16067690 210 17822285812439701225 17810953 82 18410013260529698652 20691028 202 18057337089549814025 20715895 44 18411417289200984432 21033648 29 18409175410714234494 21150785 3 16558740222974920925 21307412 95 9150360591126732553 21315763 129 18410011061046993903 21315764 268 18333447629973013301 21452121 103 18411698760172962350 21475661 188 18410012148016617764 21641784 216 15698010600011918115 21859007 373 16880179015465408199 22950370 63 9583250447611363586 23016692 55 9151172081883719475 23227448 37 18413109493915821527 23559900 14 18269000795077185574 245318 6 17534359012797056220 2838139 119 18343012307123697997 2916195 48 18412824698686804147 3472631 163 18413108355643986471 34797466 226 18060145306491678175 3680242 22 18262238815634956040 465052 167 11891329842412295242 5104073 3 18040999599925369139 5372103 7 15697132180826822432 57724786 102 18115587192485372084 653340 110 18046062653583130445 67856867 119 18263077717722935531 7237137 82 16702009933722127071 960060 61 11455894676217163874 9981440 41 18259989275676098107 > 493.25 16.16 3.46 1.06 6.37 1.86 -0.02 10.32 -3.47 -1.33 0.37 -1.58 -0.26 0.81 > 1094.147 > 265.5 > 2 5 10 $$$$