3062316 -OEChem-04262422113D 59 62 0 0 0 0 0 0 0999 V2000 6.7400 -0.1413 -2.7242 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9410 -1.5807 0.2677 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.4327 -1.4393 0.5753 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 -2.1261 0.1851 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9370 -0.7641 -0.3783 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2361 0.1302 -0.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7481 2.0068 -0.1943 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3702 1.6695 0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5039 -0.5325 0.2677 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3474 0.9312 0.1244 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5775 0.0920 0.0598 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8236 -1.6475 -0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5427 0.0955 0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5937 -0.8381 -1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3376 0.9635 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1218 -1.5484 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9412 0.6591 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3022 -0.6364 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8648 -0.2159 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6044 0.3451 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4710 2.4311 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2524 3.9011 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8349 -0.2729 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2312 -0.4560 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 -0.0402 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7240 0.8248 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7118 -0.0527 1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5808 -0.9105 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6164 -0.1538 -1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0997 -0.1821 1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0499 0.0689 2.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0043 -0.2832 -1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7460 -0.2973 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1141 -2.2874 -1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5601 -2.3083 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3062 -0.5062 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3289 0.8019 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7949 -0.3020 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7743 -1.5382 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6187 1.6974 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0255 1.5178 1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9353 -2.2091 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3963 -2.2068 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1566 0.0177 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5548 -0.0189 -0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0145 -1.2856 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2131 -1.9614 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7782 -1.5056 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9527 4.4440 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4090 4.2142 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2353 4.1760 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2996 1.7376 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2739 1.0598 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6932 -0.1958 2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7807 0.1281 3.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 -0.8018 2.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4418 0.9786 2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5237 -0.3741 -2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8267 -0.3983 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 18 1 0 0 0 0 3 47 1 0 0 0 0 4 28 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 7 17 2 0 0 0 0 7 21 1 0 0 0 0 8 20 1 0 0 0 0 8 21 2 0 0 0 0 9 20 1 0 0 0 0 9 23 1 0 0 0 0 9 48 1 0 0 0 0 10 23 2 0 0 0 0 10 26 1 0 0 0 0 11 25 1 0 0 0 0 11 28 1 0 0 0 0 11 53 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 21 22 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 25 27 2 0 0 0 0 25 29 1 0 0 0 0 26 52 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 29 32 2 0 0 0 0 30 33 2 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > 3062316 > 1 > 1 151 180 145 163 50 72 57 56 79 185 87 97 113 62 101 43 128 210 111 162 58 179 78 108 167 143 212 156 28 91 165 223 118 89 181 37 42 166 202 94 136 22 224 209 75 198 226 30 141 170 52 84 119 207 49 139 153 73 196 211 188 183 124 147 60 133 225 137 46 131 135 171 150 125 206 120 189 184 85 98 92 123 216 193 66 59 53 154 44 70 115 194 149 221 220 213 144 215 24 191 96 41 159 172 40 116 86 32 69 208 47 138 122 51 186 218 71 201 21 217 80 54 177 63 192 106 110 178 129 214 112 219 39 204 48 197 142 45 38 203 34 82 68 173 195 199 76 176 146 14 26 83 168 105 148 88 104 205 155 152 16 130 77 95 64 107 33 23 200 99 102 158 169 174 175 65 190 126 18 100 19 29 114 134 93 160 127 140 8 6 222 164 67 61 81 31 20 109 182 187 11 55 12 103 90 132 121 9 10 5 36 13 27 17 157 74 15 25 2 161 117 3 35 4 7 > 41 1 -0.18 10 -0.57 11 -0.55 12 0.27 13 0.27 14 0.37 15 0.37 16 0.27 17 0.41 18 0.28 19 -0.15 2 -0.08 20 0.41 21 0.48 22 0.14 23 0.46 24 -0.05 25 0.12 26 0.08 27 -0.14 28 0.71 29 0.18 3 -0.68 30 -0.15 31 0.14 32 -0.15 33 -0.15 4 -0.57 46 0.15 47 0.4 48 0.4 5 -0.81 52 0.15 53 0.37 54 0.15 58 0.15 59 0.15 6 -0.84 7 -0.62 8 -0.62 9 -0.58 > 9.2 > 13 1 11 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 9 donor 3 6 7 17 cation 3 7 8 21 cation 3 9 10 23 cation 5 2 10 23 24 26 rings 6 25 27 29 30 32 33 rings 6 5 6 12 13 14 15 rings 6 7 8 17 19 20 21 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 002EBA2C00000001 > 114.0313 > 66.099 > 10076449 9 18410012139759148417 10162869 55 17095524003105301100 11315181 36 16877950429433382233 12082328 90 16773519876047514232 12089408 11 17967251967059999888 14118638 360 18335701586108090442 14251764 18 17967250880401391672 14251764 46 17167861972207658139 14344974 52 13551478094579774719 15061470 23 16225760818620711903 15131766 46 15432033386472966702 15183329 4 18187368710505089764 15328684 2 17751064839640053544 15347591 1 18121497951656885430 15419008 47 17917703587998940424 15461852 350 18333732399226478780 15510794 2 16774080682991668167 16120349 18 16008750221705537478 16992752 21 18410295796700844109 18335252 98 18343019973614174878 18608769 82 18343578555622642946 19315958 150 15841559574011688687 20105231 36 17847065471450060110 21130935 74 18198059179465963162 21150785 3 17821447958597723142 21267235 1 18412263948210331909 21403212 168 10375875169472941877 22164985 6 17749104534402090895 232437 2 18411138038927662163 23729398 52 18118129302055988709 3044373 193 17704355494559681636 3092352 35 18113616769460261562 335507 130 18413388743629844549 34797466 226 17561361786752880120 3552219 110 17846223275982787201 4017518 198 17346595280169785415 54039377 194 18334858347042632391 67123 10 18410856568229737163 9663363 56 18410008841772650879 9962374 69 18334853970011826637 > 638.24 38.82 2.05 1.36 21.85 1.97 0.25 -15.85 -1.28 3.78 0.21 -4.03 -0.12 0.04 > 1338.023 > 363.5 > 2 5 10 $$$$