60160046 -OEChem-04262407563D 83 87 0 1 0 0 0 0 0999 V2000 4.6954 -0.5387 0.3564 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8862 -0.5788 -1.4703 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5239 -1.2550 1.4988 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8791 -2.6581 -1.6362 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5330 1.0247 -0.5160 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9767 -4.6891 0.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 -0.2265 1.1719 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4795 -2.9944 -1.1637 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 -1.6326 0.5301 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7111 1.7978 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 0.7074 0.8849 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0334 -1.6647 0.9457 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7718 -2.7911 1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9175 -0.3002 0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2255 1.8188 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4258 3.2053 0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2623 -2.7128 0.9773 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7407 0.7618 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5069 3.2000 -0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3545 4.0955 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3149 -1.3362 1.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4671 -1.7108 -0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8012 -2.9115 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2227 -3.1940 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0707 1.0871 1.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6380 -3.7282 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5842 1.7206 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7591 -0.5199 -2.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2944 2.9002 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8872 -3.2842 -1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1179 2.9312 -1.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8523 1.7682 -1.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7460 -2.5331 -0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5884 -1.0132 -0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4734 -0.2928 0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3521 1.2051 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3879 1.8867 1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2044 1.9096 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2759 3.2729 1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0925 3.2958 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1283 3.9775 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2495 1.6644 -1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7039 0.8379 1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1228 -1.5906 2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9727 -2.7845 2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1248 -3.7612 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5828 1.0215 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7375 1.7132 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 3.2951 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 3.5068 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 -3.3698 1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3809 1.7303 1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4775 3.5826 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5277 3.1550 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8274 4.4973 -1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7103 4.9473 0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9890 -2.9374 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3200 -3.8397 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7982 -2.8917 0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3955 -4.0271 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1422 -2.3983 -1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9410 0.9463 2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5670 1.7604 2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1122 -2.2066 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2698 0.4231 -3.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1397 -1.3467 -3.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7476 -0.5429 -3.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4212 3.6451 -0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1688 -3.0057 -2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0437 -4.3626 -1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1702 3.7043 -2.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6041 1.3443 -2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4768 -2.8522 0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7966 -2.8059 -0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5438 -0.7307 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8485 -0.6903 -1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5225 -0.5851 0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2055 -0.6041 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7162 1.3483 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9581 1.3895 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5233 3.8031 1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7554 3.8444 -1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0404 5.0566 0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 22 1 0 0 0 0 2 28 1 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 27 1 0 0 0 0 5 32 1 0 0 0 0 6 26 2 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 30 1 0 0 0 0 8 64 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 42 1 0 0 0 0 11 18 1 0 0 0 0 11 43 1 0 0 0 0 12 23 1 0 0 0 0 12 44 1 0 0 0 0 13 17 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 20 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 26 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 27 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 27 29 2 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 31 1 0 0 0 0 29 68 1 0 0 0 0 30 33 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 32 2 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 33 34 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 35 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 35 36 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 36 37 2 0 0 0 0 36 38 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 > 60160046 > 1.4 > 2 17 32 112 89 129 53 26 55 11 84 78 24 40 134 3 114 76 79 30 60 105 70 133 113 108 125 127 36 109 83 80 131 10 124 35 8 29 47 115 31 72 5 41 16 98 57 38 121 61 82 39 90 46 14 120 119 15 43 6 81 66 13 69 96 48 28 92 44 12 18 100 67 118 7 65 122 123 37 128 58 95 102 21 91 59 99 130 1 22 126 71 77 132 94 23 87 85 101 52 116 64 56 75 106 51 25 54 4 104 107 93 19 50 49 111 97 86 62 73 33 9 68 42 74 88 110 34 45 117 27 20 63 103 > 42 1 -0.56 11 0.42 12 0.28 14 -0.03 17 0.06 18 -0.29 2 -0.43 21 0.57 22 0.66 24 0.06 25 0.48 26 0.57 27 -0.04 28 0.28 29 -0.15 3 -0.57 30 0.3 31 -0.15 32 -0.01 35 0.14 36 -0.14 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 5 -0.28 52 0.15 6 -0.57 64 0.37 68 0.15 7 -0.47 71 0.15 72 0.15 79 0.15 8 -0.73 80 0.15 81 0.15 82 0.15 83 0.15 9 0.2 > 15.2 > 11 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 10 15 16 19 20 rings 5 5 27 29 31 32 rings 6 1 9 11 12 14 18 rings 6 36 37 38 39 40 41 rings 6 7 9 13 14 17 21 rings > 41 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 0395F82E00000002 > 90.9476 > 55.847 > 10190206 1 18192145126133472764 11513181 2 18342463663801454479 11578080 2 18335711559154007606 12422481 6 18116712898791495611 14004853 49 18040443165690894485 14294032 229 18334849567866397500 14790565 3 18410855426174664057 15001296 14 18264487296209028497 15274700 147 17540554829618626189 15324884 4 17901427512296808770 15400415 2 18268987588712159449 15968369 153 17624124306219601168 16112460 7 18335697243358077397 22121540 332 17700118087481544280 50677037 204 18265044924281660761 6036956 94 17612602523909644732 9982175 49 17824550896413062445 > 798.58 14.48 6.31 1.62 1.82 0.61 -0.67 -13.27 -0.06 1.65 -0.75 -0.23 0.24 -1.58 > 1703.34 > 440.5 > 2 5 10 $$$$