71372734 -OEChem-04262419093D 67 70 0 1 0 0 0 0 0999 V2000 -0.2673 0.9439 1.9995 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5284 0.7288 -1.5282 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 2.2949 -0.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0294 1.0099 -1.8486 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5323 -0.5455 0.7443 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8715 1.9897 -0.8033 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9128 1.5657 -0.2526 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1259 2.4960 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4112 1.8352 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4220 1.3062 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8399 0.6387 0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4257 0.7946 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8132 1.6382 -1.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6392 2.7732 -0.8405 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4633 1.8106 -0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5799 1.2132 1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6629 -1.5779 1.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5840 0.1922 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6543 3.7234 -2.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5338 -2.6035 1.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 1.4491 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7334 0.6133 2.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7187 0.1113 1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4468 -3.2998 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3633 0.6327 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1610 -4.4774 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3481 -2.7657 -0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3237 -0.7362 0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5735 1.2454 0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0804 -5.1210 -1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4288 -3.4092 -1.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 -1.4925 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7441 0.4893 0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2854 -4.5869 -2.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7044 -0.8797 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9761 0.9618 -1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9736 3.3775 -0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2263 2.8796 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3843 3.1749 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3440 1.8875 -2.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5474 3.3842 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5599 0.7422 -2.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9789 -0.7079 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8215 1.5972 2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6820 -1.1116 2.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6330 -2.0598 1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6592 2.5887 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3515 -0.1990 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7259 4.3037 -2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 4.4298 -1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7406 3.1784 -2.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4266 -2.1162 1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 -3.3490 2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2617 0.8157 0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1664 2.2576 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8601 0.5380 3.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6064 -0.3510 1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7853 -4.9020 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9139 -1.8523 -0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3871 -1.2249 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6180 2.3114 1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6369 -6.0376 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 -2.9936 -2.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4634 -2.5583 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6866 0.9663 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2224 -5.0879 -3.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6159 -1.4684 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 15 2 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 3 39 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 42 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 5 43 1 0 0 0 0 6 14 1 0 0 0 0 6 21 1 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 12 18 2 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 41 1 0 0 0 0 16 22 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 23 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 24 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 25 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 2 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 58 1 0 0 0 0 27 31 2 0 0 0 0 27 59 1 0 0 0 0 28 32 1 0 0 0 0 28 60 1 0 0 0 0 29 33 2 0 0 0 0 29 61 1 0 0 0 0 30 34 2 0 0 0 0 30 62 1 0 0 0 0 31 34 1 0 0 0 0 31 63 1 0 0 0 0 32 35 2 0 0 0 0 32 64 1 0 0 0 0 33 35 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 M END > 71372734 > 1.2 > 1 105 62 18 72 155 100 186 167 134 150 120 54 111 27 205 125 110 123 116 200 122 124 98 171 8 24 10 104 179 137 84 132 48 157 169 97 109 146 42 107 28 112 92 45 76 114 106 206 166 49 61 79 95 56 136 47 85 99 117 185 173 202 119 71 13 147 168 66 189 148 82 26 89 128 60 32 96 59 198 203 65 25 180 37 165 133 197 39 139 75 153 135 16 181 2 208 115 21 91 141 12 163 184 143 9 199 77 195 17 30 209 78 57 151 90 194 177 51 44 140 178 174 158 35 162 126 130 38 5 187 36 69 108 86 11 159 31 127 196 7 160 121 81 145 20 191 63 129 87 73 15 161 192 183 188 118 3 207 142 88 29 131 101 40 204 83 64 43 164 103 144 152 41 23 22 193 80 50 170 172 52 190 175 74 70 46 6 94 67 149 14 113 93 210 201 154 176 58 55 4 33 68 19 34 156 182 102 138 53 > 52 1 -0.57 11 0.57 12 -0.15 13 -0.3 14 0.33 15 0.57 16 -0.15 17 0.3 18 -0.15 2 -0.57 20 0.14 21 0.41 22 -0.15 23 -0.15 24 -0.14 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.73 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 39 0.37 4 0.03 40 0.15 42 0.27 43 0.37 44 0.15 47 0.36 48 0.15 5 -0.73 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.9 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 0.36 8 0.18 9 -0.18 > 13 > 12 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 1 5 donor 1 6 cation 1 6 donor 5 4 9 10 12 13 rings 6 10 12 16 18 22 23 rings 6 24 26 27 30 31 34 rings 6 25 28 29 32 33 35 rings > 35 > 2 > 0 > 0 > 0 > 0 > 1 > 4 > 04410FBE00000001 > 67.7979 > 60.989 > 10010297 198 17245009359920683932 11297010 23 17970888013422232365 11488393 25 18192152599233954483 11524674 6 18411982477011383489 11578080 2 17912641612094056032 11991303 11 18334856168471236078 12128747 34 16805603625013566179 1361 2 18340199675202976646 14028597 1 17489312932192542129 15274700 34 18265627656833634371 15444296 7 18260831544352629636 15849732 13 17967812743396037408 16994733 274 15985109565597357939 21781055 127 18055663692380636608 22223350 30 18126842930908710281 3383291 50 18409448077050547178 340366 18 18187366562552028004 38695281 34 18410848833331338367 4017518 198 18342455912145517302 5085150 59 18271810154676016758 5912855 24 17976822313441272732 6669772 16 18272089357530775150 6691757 9 18059866094741290674 > 688.62 17.3 5.61 2.02 17.78 8.59 0.2 -7.74 -7.21 -0.06 3.61 -1.54 0.24 -0.56 > 1471.885 > 380.5 > 2 5 10 $$$$