60158802 -OEChem-04232406053D 59 61 0 1 0 0 0 0 0999 V2000 -4.5137 -5.2636 0.5713 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9521 2.2955 -0.9835 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2006 3.2221 0.1036 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0581 1.8524 -1.8134 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7569 0.7367 2.8827 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8818 0.5569 1.9942 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 -2.5509 -0.5190 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1426 -1.6903 0.0847 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 0.9277 -0.4183 N 0 0 2 0 0 0 0 0 0 0 0 0 0.3228 2.7773 -0.6448 N 0 0 1 0 0 0 0 0 0 0 0 0 3.4079 2.5423 1.0721 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1762 0.9073 -0.0959 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3106 1.5675 1.0658 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9980 1.0391 0.5775 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2689 2.3788 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7414 3.0085 -2.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5646 3.6888 -1.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8965 -0.2060 -1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6072 3.4499 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 0.7493 1.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5507 -1.4703 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7114 2.4776 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8688 -1.7542 -1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8398 -2.3599 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1866 1.4394 -0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4757 -2.9277 -0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4465 -3.5333 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 0.4695 4.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7645 -3.8172 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0188 -0.2201 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3129 -1.5452 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6721 -3.8784 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7657 -4.8694 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2566 0.2471 0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8939 3.1740 1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5249 2.2547 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2856 3.7562 -2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4091 2.2359 -2.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 4.1590 -2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9110 4.5114 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8287 -0.3730 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3031 0.0394 -2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5288 4.2080 0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9353 3.9820 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9188 1.0515 -1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4344 -1.0700 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8114 -2.1540 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5035 -3.1356 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8802 -4.2173 1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4408 0.4867 4.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 -0.5211 4.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9946 1.2421 4.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3460 -0.1089 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8887 -0.1875 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3209 -4.0482 0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8351 -3.9998 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3990 -5.8969 -0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6177 -4.7479 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1399 -4.7004 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 5 20 1 0 0 0 0 5 28 1 0 0 0 0 6 20 2 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 31 2 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 12 30 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 46 1 0 0 0 0 24 27 2 0 0 0 0 24 47 1 0 0 0 0 25 45 1 0 0 0 0 26 29 2 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > 60158802 > 1.2 > 1 98 100 33 190 205 144 32 186 71 18 50 8 49 147 177 201 202 77 130 159 128 47 140 167 209 179 20 143 176 112 122 206 146 104 133 141 24 118 172 53 213 137 161 84 31 91 111 106 3 43 210 188 87 101 185 153 51 208 109 150 170 63 194 27 120 156 168 83 116 211 102 42 197 94 121 37 158 155 41 113 126 10 200 65 178 72 204 56 14 135 29 105 125 16 183 44 97 152 48 148 207 181 45 166 110 164 19 90 203 96 80 7 214 9 212 73 28 124 191 21 142 145 99 46 23 66 169 78 114 162 129 160 173 59 86 193 39 132 13 115 180 74 198 70 151 154 69 165 55 58 30 103 117 22 82 215 35 67 157 149 192 64 92 136 95 134 12 15 199 108 75 61 76 131 88 89 195 163 187 4 119 123 52 60 182 38 174 139 2 175 196 138 36 184 68 6 189 79 85 127 171 81 17 93 26 40 107 11 62 5 57 25 34 54 > 37 1 -0.18 10 -0.81 11 -0.23 12 0.31 13 -0.42 14 0.42 15 0.27 16 0.11 17 0.27 18 0.5 19 0.45 2 1.33 20 0.66 21 -0.14 22 0.05 23 -0.15 24 -0.15 25 -0.3 26 -0.15 27 -0.15 28 0.28 29 0.18 3 -0.65 30 0.32 31 0.66 32 0.28 4 -0.65 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 6 -0.57 7 -0.43 8 -0.57 9 -0.85 > 11.2 > 8 1 10 cation 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 8 acceptor 5 11 12 13 22 25 rings 6 21 23 24 26 27 29 rings 7 2 9 10 14 15 16 17 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0395F35200000001 > 62.6253 > 40.617 > 10254770 206 17613136487524391938 107951 10 16954234378522669276 10928967 22 18123213233310703326 11285246 1 17894628188377833259 12422481 6 18268165300058489609 14659021 117 18120643644697991562 15361156 5 17968388866394399492 17627616 140 16823336286954836990 17909252 39 17975407233365342977 17974551 9 15335214519313905876 20775438 99 17979594010097261558 20775530 9 18201157762557944798 21344244 181 18192131725714164173 3383291 50 17977096860561478666 345986 75 17487633032991719467 404807 14 18410016507388129623 4394409 98 17178243337358152854 463206 1 18267583507883126052 469060 322 18191594253095012560 5309563 4 18121500421157644534 57527452 28 17406569463780813988 57527585 103 18055935215580201023 9981440 41 17397839981374270159 > 624.72 11.15 7.34 2.23 11.23 7.02 -2.85 14.64 2.39 0.27 2.13 -1.89 -1.47 1.88 > 1276.354 > 362.6 > 2 5 10 $$$$