68056534 -OEChem-03282420363D 67 71 0 1 0 0 0 0 0999 V2000 3.9560 -2.8745 1.3773 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6855 1.5121 2.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 -2.3473 0.8465 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5669 2.7512 0.1725 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6470 -0.7837 0.5972 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 -1.0982 -0.8579 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1011 -1.7329 -2.0167 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3545 -2.1721 -1.9773 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2035 4.0172 0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7804 5.1895 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 4.1405 0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0727 5.3866 -1.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0209 4.3391 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4372 5.5178 -1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1982 0.4232 0.0317 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7791 1.5957 0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6997 0.3414 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5304 -1.5262 1.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6407 -1.3027 0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2793 -0.2083 -1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5085 0.8256 0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5047 -0.4831 -0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4035 -2.4979 0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6679 -0.2737 -1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4339 -0.7331 -2.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8972 0.7603 0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4768 0.2106 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1337 -3.1740 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9476 -1.1086 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8958 -1.8031 -0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2158 -4.0125 -0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2714 -3.9453 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1863 -0.5960 1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1722 -2.0146 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4634 -0.8136 1.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4393 -1.5095 1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6457 4.0394 1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8529 5.0402 -0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6788 6.1089 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5427 4.9986 1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7283 3.2536 1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4630 6.2870 -1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2934 4.5474 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9332 3.4264 -1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0911 4.5048 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6624 6.4498 -0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9172 5.5888 -2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6306 2.7047 -0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7486 0.6039 -0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9021 -2.1269 2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0692 -0.8546 2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1122 1.2569 1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7088 0.5096 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0350 -0.4022 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1329 -0.6990 -2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2482 0.0713 -3.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4670 -1.1291 -2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9473 -1.5427 -2.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5276 1.1351 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5579 0.1587 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2014 -3.1071 -0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2174 -4.6375 -1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 -4.4741 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4288 -0.0568 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9358 -2.5535 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7009 -0.4337 2.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4219 -1.6617 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 32 1 0 0 0 0 2 16 2 0 0 0 0 3 19 2 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 4 48 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 23 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 22 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 28 2 0 0 0 0 24 27 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 28 31 1 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 33 2 0 0 0 0 30 34 2 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 33 35 1 0 0 0 0 33 64 1 0 0 0 0 34 36 1 0 0 0 0 34 65 1 0 0 0 0 35 36 2 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 M END > 68056534 > 1.2 > 5 193 66 194 3 115 45 212 156 90 160 4 30 86 198 100 149 9 27 39 83 69 196 185 148 63 13 200 73 29 209 159 164 37 81 207 210 61 151 182 128 197 145 167 53 124 125 158 46 220 101 26 24 129 184 74 28 94 218 186 56 67 112 20 89 131 15 22 171 85 88 180 170 76 199 136 163 103 123 195 97 178 172 104 65 155 68 211 25 107 110 58 205 134 208 166 217 176 117 82 55 87 19 54 108 98 57 38 192 95 120 70 60 221 150 219 96 34 187 135 174 204 222 140 79 202 102 153 191 215 183 132 59 31 137 201 52 133 144 154 78 216 1 16 84 165 181 48 21 173 139 91 175 206 109 188 36 152 111 190 35 224 116 203 51 143 157 72 77 214 32 44 127 10 12 119 162 130 121 118 142 43 33 93 41 114 105 168 17 177 64 40 47 223 179 23 161 8 122 2 50 99 71 106 49 146 113 213 138 42 75 92 147 126 62 14 169 141 189 7 80 18 11 6 > 43 1 -0.08 15 0.5 16 0.57 17 -0.14 18 0.48 19 0.57 2 -0.57 20 -0.14 21 -0.15 22 0.32 23 -0.14 24 -0.15 25 0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.23 31 -0.15 32 -0.11 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.73 48 0.37 5 -0.66 52 0.15 55 0.15 59 0.15 6 0.31 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.42 8 -0.23 9 0.3 > 11.2 > 8 1 2 acceptor 1 3 acceptor 1 4 donor 5 1 23 28 31 32 rings 5 6 7 8 29 30 rings 6 17 20 21 24 26 27 rings 6 29 30 33 34 35 36 rings 6 9 10 11 12 13 14 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 040E75D600000005 > 81.2675 > 40.703 > 10483366 6 17976555115158134140 10675989 125 18263932210372666932 10930396 42 17909515658504358176 11421498 54 18335424556253615430 11991303 11 17398682198786313519 12058002 1 17532112543775470170 12786520 15 18269296641415115831 12788726 201 18335421218937594962 13590594 115 18410294744070106593 13690498 29 18126584318591698406 13692114 37 17622727514536730057 13911987 19 18045520835384925636 14681490 219 18410578370687977118 15439362 3 17834676380476530972 15664445 248 18341061821125636156 1813 80 18342184400896359789 18365409 1 17689427187963800997 21641784 216 18262253156884575116 21860390 5 18053382390056417069 24771293 8 17985536999906728912 24771750 20 17683537499521565221 3737641 26 18412826858707402231 463206 1 18338231673875374054 469060 322 18336282170723054081 550186 83 18130799948750471478 6086070 43 18339623621778797087 7164475 11 18338518509112804866 > 708.07 11.69 7.44 1.76 10.36 12.97 0.33 -12.9 -0.34 1.5 1.38 0.29 -0.3 -0.12 > 1518.72 > 392.1 > 2 5 10 $$$$