44201902 -OEChem-05032416543D 82 85 0 1 0 0 0 0 0999 V2000 -9.7733 -1.9807 0.2750 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7937 0.0403 -0.8446 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 0.7029 -2.2891 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3260 2.0126 -1.7303 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6308 -1.1029 0.9704 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7460 3.0266 3.7071 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 0.0812 -0.1058 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5520 1.7939 0.2264 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8577 2.2888 -0.5412 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7304 -1.2067 -0.3586 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2454 3.0449 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 2.1011 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2797 1.1966 0.5988 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3767 0.9433 -1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2506 -2.2328 -0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9726 -1.0722 -1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3269 2.3857 0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3682 1.4561 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4524 3.3254 -0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 1.9674 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7400 3.0456 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5403 -0.0924 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1549 -2.7786 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5442 0.5388 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8503 1.6504 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5769 1.7436 1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3697 -2.1506 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 -3.9130 0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1546 0.2195 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7637 3.1240 2.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5785 -0.6950 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6008 0.9213 0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2077 -2.6570 1.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6157 -4.4192 1.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6693 -1.5462 -0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6917 0.0703 0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8306 -3.7912 2.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8184 -0.5893 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7733 -0.3010 -1.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7259 -1.1634 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1011 -1.9187 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0558 -1.6302 -2.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7198 -2.4390 -1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 2.9050 -1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -1.5326 0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5110 2.5051 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1523 4.0149 0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2177 2.9761 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9910 1.2155 0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7616 1.0139 1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0323 0.3685 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 -1.8225 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 -3.0758 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6880 -0.8822 -2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5682 -1.9932 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8937 3.1605 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5406 2.0590 1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7245 2.4919 -0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9876 1.3517 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 3.8421 -1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4606 3.3702 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6349 2.0827 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8460 2.2450 -1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3844 1.0835 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6709 1.2846 2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6778 -1.2685 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 -4.4101 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7249 3.5529 1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9762 3.8173 1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7643 -1.0048 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5849 1.8789 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1529 -2.1672 1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3219 -5.3019 2.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6967 -2.5066 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5142 0.3675 1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 -4.1851 2.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1311 -0.1975 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2596 0.3167 -2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6192 -2.5482 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7593 -2.0354 -3.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8767 3.9246 4.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9398 -3.4740 -1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 14 2 0 0 0 0 4 20 2 0 0 0 0 5 22 2 0 0 0 0 6 30 1 0 0 0 0 6 81 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 51 1 0 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 44 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 45 1 0 0 0 0 11 19 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 20 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 22 1 0 0 0 0 13 50 1 0 0 0 0 15 23 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 21 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 24 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 21 2 0 0 0 0 19 60 1 0 0 0 0 21 61 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 31 2 0 0 0 0 24 32 1 0 0 0 0 25 29 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 30 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 33 1 0 0 0 0 27 66 1 0 0 0 0 28 34 2 0 0 0 0 28 67 1 0 0 0 0 29 38 2 0 0 0 0 29 39 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 35 1 0 0 0 0 31 70 1 0 0 0 0 32 36 2 0 0 0 0 32 71 1 0 0 0 0 33 37 2 0 0 0 0 33 72 1 0 0 0 0 34 37 1 0 0 0 0 34 73 1 0 0 0 0 35 40 2 0 0 0 0 35 74 1 0 0 0 0 36 40 1 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 38 41 1 0 0 0 0 38 77 1 0 0 0 0 39 42 2 0 0 0 0 39 78 1 0 0 0 0 41 43 2 0 0 0 0 41 79 1 0 0 0 0 42 43 1 0 0 0 0 42 80 1 0 0 0 0 43 82 1 0 0 0 0 M END > 44201902 > 1.4 > 18 59 165 139 83 53 123 135 128 68 124 132 90 97 33 153 11 130 172 35 95 122 148 104 129 34 69 57 88 102 24 51 98 93 149 12 147 170 54 125 184 111 77 127 44 151 91 141 142 56 137 67 140 162 94 161 37 36 169 182 81 73 176 76 3 14 85 32 74 48 136 143 112 164 65 72 117 17 105 103 13 163 110 8 75 180 119 71 133 70 22 25 181 174 155 38 115 80 144 167 116 47 96 23 175 10 156 41 183 158 63 58 52 28 160 42 177 134 106 145 66 87 55 159 121 166 171 46 173 7 27 86 79 84 40 20 43 45 64 49 179 101 109 61 29 50 178 108 107 114 157 146 26 154 89 131 92 16 39 113 152 30 99 4 126 118 62 15 31 19 21 168 60 1 82 138 6 150 78 5 120 2 100 9 > 61 1 -0.19 10 0.3 11 0.14 12 0.06 13 0.06 14 0.57 15 0.14 16 0.28 17 0.14 18 0.14 19 -0.29 2 -0.43 20 0.57 21 -0.29 22 0.66 23 -0.14 24 -0.14 25 0.44 26 0.3 27 -0.15 28 -0.15 29 -0.14 3 -0.57 30 0.28 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 0.19 41 -0.15 42 -0.15 43 -0.15 5 -0.57 51 0.37 6 -0.68 60 0.15 61 0.15 66 0.15 67 0.15 7 -0.73 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.66 80 0.15 81 0.4 82 0.15 9 0.06 > 12.6 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 donor 6 23 27 28 33 34 37 rings 6 24 31 32 35 36 40 rings 6 29 38 39 41 42 43 rings > 43 > 3 > 0 > 1 > 0 > 0 > 1 > 6 > 02A277AE00000012 > 100.573 > 45.673 > 10190108 129 18335140882143197965 11135926 11 18409724072360813447 11578080 2 16880189997069264037 11828532 37 18341339975897675606 12522641 24 17989486325023654096 13617811 41 18113622300502549764 13811026 1 18408882932975706741 14725015 67 18410570657570025286 15001296 14 18187645851479984064 15264996 154 18044650893891428658 15351339 4 18335423418572754546 16067689 302 18341619222213783615 22956985 138 18044084653718030474 24893992 56 18260553337435334531 42767 46 18334576828403955600 437795 163 18261396616130898767 59755656 215 18259988162698786245 6679774 75 17676761042331111778 > 838.34 23.41 4.98 1.99 38.13 1.66 0.86 6.25 -1.55 -4.85 2.74 -3.99 -0.25 1.25 > 1766.12 > 467.9 > 2 5 10 $$$$