68051234 -OEChem-05072423083D 61 65 0 0 0 0 0 0 0999 V2000 7.7626 -1.8874 0.8516 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3286 -2.7697 -1.0124 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8046 0.1938 -1.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5680 1.8399 -0.2922 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2316 -3.4131 -0.9763 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0499 2.4525 0.0630 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4526 3.6159 -1.0819 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5337 -0.8090 0.9411 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7429 0.6146 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0495 -0.0520 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 -1.5904 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3347 2.4822 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4608 -0.9487 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1594 -2.5486 -1.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5325 -1.3016 0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1781 1.8553 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6570 0.0300 0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8748 0.2129 1.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1166 -0.4123 1.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3607 0.6750 0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4902 2.6471 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2382 -2.5897 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3059 1.8432 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7808 3.7226 -1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8153 0.6286 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4224 2.5064 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4440 0.5727 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6771 1.8992 0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6987 -0.0345 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8261 -1.4907 0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1229 -0.0053 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7323 -2.8776 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6983 -1.0153 2.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2312 -4.0456 -1.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8193 -1.1562 -1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3253 -3.1805 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5070 -1.9829 -2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7035 -0.9179 1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5652 0.9078 2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7553 -0.1983 2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4523 0.1531 1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8506 -4.0755 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5406 2.3961 -0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0511 -3.2411 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6868 -1.8675 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0447 3.4626 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1627 4.5700 -1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3274 3.4964 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6047 0.0402 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5274 -0.8879 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1997 -1.5358 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5404 2.4247 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7968 -1.0218 -1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7134 -3.3634 0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0085 -3.4911 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5412 -2.0894 2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7220 -0.5345 2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2256 -0.6175 2.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9206 -3.9021 -2.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2018 -4.5510 -1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4812 -4.6608 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 22 1 0 0 0 0 2 32 1 0 0 0 0 2 34 1 0 0 0 0 3 31 2 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 21 1 0 0 0 0 5 14 1 0 0 0 0 5 22 1 0 0 0 0 5 42 1 0 0 0 0 6 16 1 0 0 0 0 6 23 1 0 0 0 0 6 46 1 0 0 0 0 7 12 2 0 0 0 0 7 24 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 17 2 0 0 0 0 10 13 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 24 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 47 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 25 31 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 32 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > 68051234 > 1 > 1 122 92 135 43 19 123 126 105 93 154 86 91 131 56 73 107 54 124 144 30 68 138 97 64 147 80 130 27 66 121 34 112 102 141 96 98 45 71 14 115 150 53 137 38 145 152 15 88 151 106 129 103 21 90 118 127 70 148 149 114 133 99 110 12 51 52 95 116 41 111 109 81 117 61 125 79 10 146 49 46 77 20 140 94 136 83 23 22 63 74 44 60 40 59 142 72 119 101 128 33 85 113 42 32 120 47 48 139 55 143 100 132 36 9 11 17 134 75 69 7 29 18 78 58 84 67 108 26 39 87 89 28 31 104 62 37 6 82 8 16 13 5 65 57 25 35 24 3 153 76 2 50 4 > 47 1 -0.36 10 0.03 11 -0.14 12 0.14 13 -0.15 14 0.41 15 0.08 16 0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.56 20 -0.15 21 -0.3 22 0.55 23 0.1 24 0.08 25 0.09 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.3 31 0.54 32 0.28 33 0.3 34 0.28 35 0.15 38 0.15 39 0.15 4 0.33 40 0.15 41 0.15 42 0.36 43 0.15 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.9 52 0.15 53 0.15 6 -0.6 7 -0.57 8 -0.66 9 -0.06 > 8.8 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 3 4 7 12 cation 5 4 7 12 21 24 rings 6 1 5 11 14 15 22 rings 6 10 11 13 15 18 19 rings 6 23 25 26 27 28 29 rings 6 4 9 12 16 17 20 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 040E612200000001 > 116.138 > 66.12 > 10 15 11959726062640135789 10258705 36 17914342269505589446 10533779 1 10375593651415404611 10669705 251 18272654536820292358 10693767 8 18335143085809444132 10740516 88 18058181535606863062 11607047 74 18194960970864544880 117089 54 18337399322235233979 12120059 9 18192407737312943866 12522641 68 16451542460531455332 12623949 98 17845377640272135182 1361 4 18192151723292623759 13782708 43 18343864429030902265 14040222 275 18262821621311688414 14344974 204 18201155546666816511 14904525 67 8790344239381278647 15183329 4 16805328751992432738 15347591 1 18410857681376515897 15510800 12 18409173194595649050 16067689 68 17702678652652582979 16991971 28 18333736793315456968 19303781 99 18411407419318737391 19841028 212 18261111924281504777 20028762 73 18409728456525948922 208703 8 18408039593680497740 21130935 74 18272651259564494921 21267235 1 18408043987432028617 21585481 151 18271530805649997802 21585482 111 10015590497296602403 21792938 703 18260841418677745754 23522609 53 18052289407918952817 23569943 247 17905328425593231714 23729417 116 18189620449884058300 255183 451 18261115183692814004 3383291 50 18408885144240741067 3504750 166 18343022177945293121 406291 66 18409728469616604931 4169191 19 9943811071648176115 4461854 278 18059860562507681958 474113 269 18271236214966538519 484989 97 17604164708331145594 54039377 194 18410577283686607494 5718773 13 18411417328277377683 5758199 1 10159683703945751164 58083652 198 15912746315790444016 5937810 71 12035443909929539559 636775 72 9006758896118864879 9962374 69 18339077193810130470 999808 66 18201436952612059991 > 657.19 26.57 4.55 1.44 11.89 0.54 0.18 33.94 0.35 -0.08 -2.46 0.09 0.48 -0.95 > 1439.512 > 353.5 > 2 5 10 $$$$