72678275 -OEChem-03282417093D 73 78 0 1 0 0 0 0 0999 V2000 6.8492 -2.4235 0.8759 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4439 4.0397 0.1341 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4344 0.8762 -2.5004 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6799 -5.9258 0.8174 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6602 2.1186 -0.3388 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8797 0.3274 -1.1073 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3651 -1.1336 0.1739 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0736 0.1926 -0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6222 1.5995 -1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 -0.6742 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7026 -0.4058 -2.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8973 0.3321 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8997 1.3126 -0.2154 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5074 -0.1282 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 0.3192 -2.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2248 1.0057 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 -2.0794 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5759 3.8409 1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4643 3.3551 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6954 -2.3338 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4867 5.2915 1.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9212 4.2631 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8614 1.6056 -1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0215 5.3594 1.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1665 0.9560 -1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 -3.1669 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7581 -0.9690 0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1689 -3.6114 0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9214 -4.4502 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2242 0.5685 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2569 -4.6679 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5539 -0.7746 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8740 1.5530 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5333 -1.1335 0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8532 1.1940 1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1831 -0.1491 1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0605 -6.0837 1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1884 2.3273 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0754 1.5465 -2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0798 -0.3908 -2.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 -1.4601 -1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 -0.6622 0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4214 0.8890 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3799 1.5775 0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5283 -0.2167 -3.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8345 1.3380 -2.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0632 2.0685 -0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 0.9633 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7129 3.1427 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0852 5.3958 2.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9717 5.9990 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8311 4.6653 -0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7326 3.5321 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8850 2.6659 -1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8794 1.2858 -1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4339 6.3158 1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5437 5.0382 2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0698 2.0471 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5392 0.6192 -2.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5894 -3.0277 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9351 0.0316 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3626 -1.1416 -0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0205 -1.6854 1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2158 -3.7275 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2183 -5.2796 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0610 1.0676 -3.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0602 -1.5527 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6265 2.6032 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3588 1.9602 1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9455 -0.4289 2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2221 -7.1452 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7040 -5.8302 0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3299 -5.5314 2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 19 2 0 0 0 0 3 23 1 0 0 0 0 3 66 1 0 0 0 0 4 31 1 0 0 0 0 4 37 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 16 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 23 1 0 0 0 0 13 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 20 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 49 1 0 0 0 0 20 28 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 30 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 29 2 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 31 2 0 0 0 0 28 64 1 0 0 0 0 29 31 1 0 0 0 0 29 65 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 32 34 1 0 0 0 0 32 67 1 0 0 0 0 33 35 2 0 0 0 0 33 68 1 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 M END > 72678275 > 1 > 1 99 30 120 138 29 108 132 63 80 89 107 92 73 100 65 21 152 141 134 91 98 33 103 76 70 26 20 149 131 46 118 135 55 40 94 102 116 121 148 64 126 16 150 75 37 125 153 106 101 18 17 22 25 38 154 66 111 112 9 72 115 123 59 28 87 60 128 71 145 58 49 31 24 74 97 119 146 96 69 42 57 140 137 54 12 11 130 147 44 95 81 85 78 77 13 23 61 136 34 127 151 14 124 88 41 79 36 104 32 117 90 109 15 144 52 110 67 142 53 45 86 82 7 129 50 114 139 35 122 10 93 113 105 8 51 43 5 19 4 83 3 39 84 48 6 56 143 68 133 2 62 47 27 > 39 1 -0.19 10 -0.18 13 0.48 14 -0.33 15 0.27 16 0.27 18 0.05 19 0.58 2 -0.57 20 -0.15 23 0.28 25 0.41 26 -0.15 27 0.26 28 -0.15 29 -0.15 3 -0.68 30 -0.14 31 0.08 32 -0.15 33 -0.15 34 0.19 35 -0.15 36 -0.15 37 0.28 4 -0.36 5 -0.66 6 -0.81 60 0.15 64 0.15 65 0.15 66 0.4 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 8 0.18 9 0.3 > 8.4 > 12 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 4 18 21 22 24 rings 5 7 10 14 17 20 rings 6 17 20 26 28 29 31 rings 6 30 32 33 34 35 36 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings > 37 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0454FB8300000001 > 101.6268 > 61.075 > 10074138 170 18411983533410256616 10319926 262 18342742863257608612 11049842 53 17976288779998060350 11135609 149 17330253483068916575 11136131 41 17902520294644190219 11297750 10 17831852826806371431 11399510 152 18199733891432956402 12107183 9 18192430763223201576 12342043 65 17342419351812730382 12608794 3 18199773434564315649 12788726 201 18120117179821940868 12925494 130 18197776597030657498 12988421 55 18120651336093648501 13140716 1 18123203560853851103 13560911 23 18270100350603862832 14705955 166 18272644662990665760 15439362 3 17539672618209133661 15927050 60 17981614758572821093 16096371 109 17546736954041330393 16114785 44 18272099249425708529 19246450 95 17470992694090693232 19304152 47 17555980888632084056 19319366 153 17838337380787772777 21133410 221 17558517358514846712 21639891 77 18193274311631858191 21792965 20 17909524483945096443 244849 19 17702402658185452532 283562 15 18341048520060819997 32027 91 17616531100773623659 3383291 50 18410014317159816193 3418910 222 18120658187632446388 3504750 166 18261098687156056738 3633792 109 18044918096295597677 376196 1 17700419078747333132 3886686 26 18408882906920877876 4144715 1 18341898489914927048 4409770 3 18260820536546856423 5104073 3 18339069403673496296 563151 248 18043257846965371056 6058803 2 18042703839403054348 6679774 75 17463727215073885594 6697151 62 17766273559353286039 70251023 43 17612031877411303883 79837 15 18338522932739170090 9896288 288 18337682918582365083 9961470 85 18051978017644711704 9981440 41 18264779753069150561 > 721.62 13.87 8.43 1.65 34.97 3.37 0.63 0.75 -5.74 -18.05 -5.86 0.14 -0.9 -0.46 > 1573.445 > 397.5 > 2 5 10 $$$$