69949604 -OEChem-03192406343D 67 70 0 0 0 0 0 0 0999 V2000 -7.5347 0.1751 0.2608 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2739 -1.9854 1.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1997 -0.5695 -1.1529 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8434 0.0769 -0.3731 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 2.0993 1.2837 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3781 0.7483 1.2124 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0464 2.5198 -0.3871 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 2.9366 -2.0652 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 0.3123 0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3789 -0.3305 1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7185 1.3310 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3584 -0.9414 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7363 0.7040 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3357 1.1038 1.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1859 -0.7423 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8136 -0.4994 -1.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9128 -0.7399 -1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5953 -1.6975 1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0110 3.4854 1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6903 1.7742 0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1644 -0.5962 -0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0495 -1.6927 -1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2683 -2.6505 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5411 -2.6480 -0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0584 -1.7150 -1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5493 0.4331 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2236 2.1779 -0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0290 1.1405 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3280 -0.6122 1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2551 0.8022 -1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5484 -0.9547 0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0128 -0.2469 -0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0183 -3.2859 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3656 0.0875 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0753 -1.1037 2.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9174 0.4279 2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 2.1363 0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9466 1.8096 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8799 -1.7750 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1980 -1.3625 1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1353 1.5165 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2967 -0.0177 -1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7359 0.4748 2.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0350 1.6059 2.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4958 -1.4820 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9704 0.1500 -2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2739 0.0123 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7971 -1.7302 2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9404 3.6145 1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1941 3.8208 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 4.1481 1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1785 -1.6803 -2.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 -3.3938 1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2184 -3.3859 -1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2279 -1.6203 -2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0218 -1.6590 -0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5912 -2.6766 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 -1.1764 1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6378 1.3317 -1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6286 3.1378 -2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0003 3.6592 -2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9784 -3.5757 0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2346 -3.3165 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6741 -3.9971 1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2295 -0.2799 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5143 -0.1385 0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2869 1.1694 -0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 31 1 0 0 0 0 2 33 1 0 0 0 0 3 32 1 0 0 0 0 3 34 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 20 2 0 0 0 0 6 26 1 0 0 0 0 7 20 1 0 0 0 0 7 27 2 0 0 0 0 8 27 1 0 0 0 0 8 60 1 0 0 0 0 8 61 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 21 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 22 1 0 0 0 0 17 47 1 0 0 0 0 18 23 2 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 21 25 1 0 0 0 0 22 24 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 28 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 30 32 1 0 0 0 0 30 59 1 0 0 0 0 31 32 2 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 M END > 69949604 > 1 > 1 107 7 69 110 29 91 62 38 46 25 45 59 94 52 70 17 115 18 100 64 99 90 56 112 106 117 61 31 79 118 84 60 37 74 78 116 109 83 13 101 98 113 104 34 114 48 105 66 35 28 26 88 77 111 93 95 68 39 73 81 22 119 82 21 57 75 51 120 96 23 71 9 32 43 19 8 55 3 80 102 63 85 49 50 58 92 36 12 54 24 30 86 76 89 16 6 20 108 103 72 53 67 15 27 42 41 87 2 33 40 47 11 14 97 65 5 10 44 4 > 40 1 -0.57 12 0.27 13 0.27 14 0.37 15 -0.14 16 0.33 17 -0.15 18 -0.15 19 0.37 2 -0.36 20 0.72 21 0.45 22 -0.15 23 -0.15 24 -0.15 25 0.06 26 0.31 27 0.41 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.08 33 0.28 34 0.28 4 -0.81 47 0.15 48 0.15 5 -0.84 52 0.15 53 0.15 54 0.15 58 0.15 59 0.15 6 -0.62 60 0.4 61 0.4 7 -0.62 8 -0.9 9 0.14 > 9.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 8 donor 4 5 6 7 20 cation 6 15 17 18 22 23 24 rings 6 26 28 29 30 31 32 rings 6 4 9 10 11 12 13 rings 6 6 7 20 26 27 28 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 042B58A400000001 > 145.4831 > 50.783 > 10165383 225 15574711404959631938 11513181 2 17771076999021052502 11578080 2 17606105188205518037 11828532 37 15625363788712846471 12011746 2 18040718077872959119 12166972 35 18411133636707542077 12422481 6 17840046060411036642 12788726 201 18271814476051127952 13782708 43 18335698403954386619 14040221 8 18339630150625212621 14068700 675 18272651229600424712 14294032 229 17773050657058890033 14955137 171 17632288034596344011 15183329 4 17967532367709434417 15849732 13 18341611538305833142 17349148 13 18202007615978370904 20028762 73 17632578262067889143 20691752 17 17974876998383251158 20771845 140 16917066677179520943 21033648 29 15792018942934336617 21344244 246 18341616979676930926 21781051 124 18269559497935743847 221357 26 17821723935953335869 23522609 53 18197523855750225873 23559900 14 17822291331608988201 24893992 56 18272367612621573135 3004659 81 18408321107332993544 3383291 50 18343587352259529766 3633792 109 18408323297761305980 463206 1 18200866379255348735 484989 97 18192155004468705851 57527452 28 16845578629473515470 58260988 393 13470422058055944947 59755656 215 18272654528245766079 6669772 16 18056462083481505568 > 657.19 16.29 3.15 1.62 13.72 0.47 0.03 -7.43 5.43 -2.15 -0.19 0.06 0.34 -1.88 > 1412.161 > 362.1 > 2 5 10 $$$$