68001946 -OEChem-03282421253D 83 86 0 1 0 0 0 0 0999 V2000 2.3409 -0.7621 -1.9850 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3215 -2.3086 -1.1631 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6395 -2.7718 0.3280 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8053 0.3806 0.2633 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3876 1.8734 0.2873 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4222 -1.1044 0.8160 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1781 -0.7550 -0.6843 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3449 0.3147 0.1327 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7609 1.6171 0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8594 -0.9537 0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4225 -0.7844 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1838 0.4674 1.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7123 2.7557 1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3646 2.4589 -1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0365 -0.8862 -1.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6897 0.5926 1.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3894 4.1143 1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9394 2.6723 -1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7375 -1.7808 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2909 -1.8679 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6032 -2.9304 -0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5911 -0.8870 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4842 -2.0312 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2156 -3.0120 -0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2036 -0.9687 0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7958 0.4320 -1.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5863 -0.9090 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8365 -1.5687 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9479 -2.1164 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2866 -1.7571 -0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5337 0.5486 -1.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9186 -0.1576 0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6899 1.5138 -1.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1857 1.7177 -2.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3353 2.6739 -2.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0807 2.7772 -2.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2040 0.3493 1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9414 0.0340 1.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5122 1.0478 2.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2494 0.7326 3.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5349 1.2394 3.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0596 0.2714 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4081 2.4641 0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7687 1.5372 1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0801 -0.9629 1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2629 -1.8711 0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5097 -0.6422 -0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2630 -1.7346 0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7760 1.3635 2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8949 -0.3962 2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7277 2.2965 2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 2.8657 1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8186 1.7567 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9439 3.3841 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9143 -0.7321 1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7196 -1.5758 -2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0293 -1.2882 -1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1144 0.0791 -2.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9302 0.8737 2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2125 -0.3488 1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1016 1.3705 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2890 4.6944 0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4456 4.0664 1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8991 4.7085 2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4537 3.5242 -1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3229 1.7794 -1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9440 2.8847 -2.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1302 -3.7069 -1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0807 -0.0276 1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -3.8469 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 -0.1933 1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2236 -0.6180 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8074 -1.9683 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2762 -2.6510 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6884 1.5070 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2108 1.8134 -3.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0436 3.4929 -2.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8007 3.6748 -3.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9739 0.2056 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9320 -0.3500 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5132 1.4422 2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4895 0.8799 3.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7749 1.7827 4.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 31 1 0 0 0 0 2 19 2 0 0 0 0 3 30 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 6 55 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 15 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 16 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 17 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 18 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 17 64 1 0 0 0 0 18 65 1 0 0 0 0 18 66 1 0 0 0 0 18 67 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 68 1 0 0 0 0 22 25 2 0 0 0 0 22 69 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 24 70 1 0 0 0 0 25 71 1 0 0 0 0 26 31 1 0 0 0 0 26 33 2 0 0 0 0 27 32 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 29 2 3 0 0 0 28 30 1 0 0 0 0 29 74 1 0 0 0 0 31 34 2 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 35 1 0 0 0 0 33 75 1 0 0 0 0 34 36 1 0 0 0 0 34 76 1 0 0 0 0 35 36 2 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 37 39 1 0 0 0 0 37 79 1 0 0 0 0 38 40 2 0 0 0 0 38 80 1 0 0 0 0 39 41 2 0 0 0 0 39 81 1 0 0 0 0 40 41 1 0 0 0 0 40 82 1 0 0 0 0 41 83 1 0 0 0 0 M END > 68001946 > 1.4 > 1 96 108 60 7 84 5 111 99 16 37 86 104 101 88 30 94 21 50 63 32 56 117 14 79 35 93 31 106 107 33 105 58 98 116 6 19 85 82 90 118 24 91 25 45 120 13 83 102 76 54 71 67 112 72 66 15 10 109 113 89 77 114 87 53 28 51 110 68 80 9 100 121 64 12 115 57 36 23 41 119 78 8 103 29 40 34 70 81 18 97 3 49 27 46 59 26 92 73 4 61 62 74 65 48 20 43 2 55 69 17 47 38 75 11 42 22 39 95 52 44 > 52 1 -0.2 10 0.3 11 0.27 12 0.27 13 0.27 14 0.27 19 0.54 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 0.03 24 -0.15 25 -0.15 26 0.12 27 0.44 28 0.12 29 -0.18 3 -0.57 30 0.62 31 0.1 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.81 40 -0.15 41 -0.15 5 -0.81 55 0.37 6 -0.73 68 0.15 69 0.15 7 -0.48 70 0.15 71 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 0.27 80 0.15 81 0.15 82 0.15 83 0.15 9 0.27 > 14.4 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 6 1 7 26 28 30 31 rings 6 20 21 22 23 24 25 rings 6 26 31 33 34 35 36 rings 6 32 37 38 39 40 41 rings > 41 > 0 > 1 > 0 > 1 > 0 > 1 > 2 > 040DA09A00000001 > 123.5475 > 45.689 > 10439779 11 18264494052172064516 10625338 131 18114181900481738949 11456790 92 16733255799009035622 13751561 76 17346602972197442932 13782708 43 13262396653130520602 13947947 19 18343581851218125247 14190465 44 18410013281624402474 14340393 48 18409164437236355989 14400156 260 17822297946724184364 15320295 40 16225766333343149133 15419008 145 17749101159043105932 15776043 110 17313095346497476808 15840311 113 18201719549060895318 17686467 74 18271800264310586299 18738133 686 18187640345189927528 19302320 297 17968103057410247084 21033648 29 18342444968805833730 22122407 14 18114762484953263826 25269216 80 15769195251000799759 3918712 181 18338241556373342285 4112364 45 18335980965473569932 44249763 50 17703507791588100703 44880568 143 15553904208086983091 5104073 3 17314233448301555322 5372103 7 16558464288500851864 5470011 282 14117526441033378333 6371009 1 18334579044580810925 > 815.95 29.26 3.69 2.79 19.9 1.42 -0.45 8.88 -15.19 2.06 0.95 -5.75 2.19 -2.15 > 1712.368 > 461.8 > 2 5 10 $$$$