41226684 -OEChem-05062413333D 57 60 0 0 0 0 0 0 0999 V2000 -0.9883 3.3683 1.0397 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7240 1.3494 -0.0864 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1222 0.6498 2.2547 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7622 -0.7958 -2.2492 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8053 0.0490 -1.7288 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1679 -3.2402 -0.4627 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4195 -0.1428 -1.2966 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 1.7580 -0.9077 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 1.6819 -0.0314 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0463 -2.3021 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4734 -1.9459 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9700 -1.8029 1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8031 -2.4074 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0933 -1.3437 -0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5216 -3.1834 -0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8765 -0.8921 2.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4579 -2.1454 1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6218 -0.6204 2.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5261 -1.2387 2.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7960 1.1225 -0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9128 2.2061 -1.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6782 2.4789 -0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5770 3.3983 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5790 2.1433 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7673 0.4219 -0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3333 0.6870 -0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6018 -0.0682 -1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2784 0.6632 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6240 0.4142 1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9473 -0.3174 -1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4584 -0.0760 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2134 1.1508 3.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1752 -1.0202 -3.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6144 -1.2382 1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0398 -2.8461 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0364 -2.0519 -1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1511 -1.1217 -0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9871 -3.7767 -1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5282 -3.8106 -0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7588 -0.3979 2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3521 -2.6272 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6264 -0.2378 -1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5433 0.0809 3.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4878 -1.0219 2.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5139 3.1197 -1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 1.9348 -2.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3333 4.0652 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2682 2.1722 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1622 -0.2338 -2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 1.0088 1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5070 -0.2702 0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7832 1.2931 4.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4228 0.4271 3.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8156 2.1320 2.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9656 -1.4017 -4.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8141 -0.0875 -3.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3973 -1.7901 -3.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 20 2 0 0 0 0 3 29 1 0 0 0 0 3 32 1 0 0 0 0 4 30 1 0 0 0 0 4 33 1 0 0 0 0 5 26 2 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 39 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 42 1 0 0 0 0 8 22 1 0 0 0 0 8 24 2 0 0 0 0 9 24 1 0 0 0 0 9 26 1 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 23 47 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 27 30 1 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > 41226684 > 1.6 > 1 42 82 14 45 16 55 86 60 49 96 7 40 94 65 5 47 88 37 52 26 85 17 54 51 29 79 92 46 30 15 31 73 48 2 35 59 70 87 61 19 32 25 24 57 77 13 36 75 63 56 72 84 39 74 89 6 50 22 81 53 80 62 18 78 90 11 23 43 33 83 71 38 44 66 58 41 69 10 12 20 95 21 91 34 4 67 68 76 28 9 64 27 93 3 8 > 44 1 -0.08 10 -0.18 11 0.18 13 -0.15 14 0.3 15 -0.3 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.57 21 0.24 22 0.05 23 -0.11 24 0.44 25 0.09 26 0.54 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.08 31 -0.15 32 0.28 33 0.28 38 0.15 39 0.27 4 -0.36 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 47 0.15 48 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 6 0.03 7 -0.73 8 -0.57 9 -0.49 > 11 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 1 9 donor 5 1 8 22 23 24 rings 5 6 10 12 13 15 rings 6 12 13 16 17 18 19 rings 6 25 27 28 29 30 31 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 027511BC00000001 > 77.9593 > 60.989 > 11513181 2 18270103614267805271 11578080 2 17916576695331555800 11828532 37 17973716180830778807 12422481 6 17461131332354772722 12712778 12 18189597479764955513 12788726 201 18261400013165232216 13947920 75 18259704497821485112 14415360 78 15694591308397905808 14931854 50 18261946376450569519 15297060 5 18270674269460217785 15629462 23 16555673530252280896 16752209 62 18114468933061234426 22121540 332 17623325713344590857 23419403 2 17487887028793855937 23559900 14 18411142467619401252 244849 19 17846776291929267234 3027735 51 18340216206120824047 3052486 1 18186793695302504656 3383291 50 18339919416240301823 508706 21 18270139932336699430 6287921 2 17619055136929857001 7226269 152 18334569170266452105 > 639.57 12.24 3.74 2.72 8.25 0.64 0.37 -0.09 -5.14 -5.3 0.26 4.35 -0.37 2.09 > 1371.818 > 357.2 > 2 5 10 $$$$