44201611 -OEChem-04242410513D 82 85 0 1 0 0 0 0 0999 V2000 6.6334 5.1496 -1.6638 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3778 -1.3377 0.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1513 0.4354 -1.0256 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2616 -1.8471 2.2234 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1874 0.7533 1.6176 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6354 3.3457 -3.4508 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5262 -1.6415 -0.2343 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2220 1.4234 -0.3471 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6441 0.3312 1.2089 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6821 0.3441 0.5479 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6374 1.0441 2.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 1.5061 1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0590 0.2560 0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8229 0.8133 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2739 1.1349 3.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7176 -2.6193 0.0336 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5850 -0.2589 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0832 -1.0765 1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5027 -2.4373 -0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 1.0514 2.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 1.6473 2.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1275 0.9884 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4794 1.5625 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6850 -3.6368 -0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5397 1.6377 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1270 1.6955 -1.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2280 1.8110 -1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1211 2.5255 0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5505 -4.9851 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7108 -3.2265 -1.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3670 0.3848 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7492 3.1406 -2.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6183 3.0225 -1.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5114 3.7370 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4421 -5.9233 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6023 -4.1647 -1.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2600 3.9854 -1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1872 0.0947 -0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3154 -0.4889 1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4680 -5.5130 -1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9560 -1.0693 -0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0840 -1.6528 1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9045 -1.9430 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9990 0.9003 0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0488 -0.4344 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3385 0.5508 3.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9983 2.0710 2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9297 1.9337 2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7736 2.3119 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1278 -0.5264 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7795 -0.0464 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9890 0.0469 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5452 1.7447 -0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3752 1.8092 4.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0156 0.1513 3.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3771 -2.9369 1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 -3.4010 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7891 -1.9383 -1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2365 0.1740 2.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 2.5361 1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1957 -2.1356 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0543 2.4531 -0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4085 1.9790 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0807 1.4658 -2.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4075 1.0308 -2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7264 1.0695 -1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3342 2.3425 1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7543 -5.3165 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8290 -2.1856 -1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7977 3.4102 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5163 3.8208 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4219 3.2167 -2.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0128 4.4862 0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3371 -6.9733 -0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3989 -3.8459 -2.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2474 0.7694 -1.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6857 -0.2750 2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1616 -6.2435 -1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5967 -1.2940 -1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0448 -2.3326 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4017 4.2801 -3.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5036 -2.8489 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 22 2 0 0 0 0 6 32 1 0 0 0 0 6 81 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 61 1 0 0 0 0 8 22 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 13 1 0 0 0 0 9 18 1 0 0 0 0 9 44 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 45 1 0 0 0 0 11 15 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 23 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 22 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 21 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 16 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 21 2 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 32 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 35 1 0 0 0 0 29 68 1 0 0 0 0 30 36 2 0 0 0 0 30 69 1 0 0 0 0 31 38 2 0 0 0 0 31 39 1 0 0 0 0 32 70 1 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 38 41 1 0 0 0 0 38 76 1 0 0 0 0 39 42 2 0 0 0 0 39 77 1 0 0 0 0 40 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 > 44201611 > 1.4 > 1 110 11 34 89 139 86 96 79 10 74 143 88 5 53 144 108 70 61 145 122 133 141 130 129 64 99 36 118 84 54 68 18 57 48 126 107 21 140 109 67 124 116 26 115 39 49 72 75 66 85 55 148 19 9 98 135 65 132 117 51 17 59 119 30 73 112 63 123 83 93 20 76 13 92 69 52 28 32 104 22 136 125 137 101 114 12 142 82 56 147 15 105 103 134 149 113 24 6 62 47 43 23 78 138 80 128 97 77 27 121 120 91 46 146 40 31 58 16 94 100 111 95 29 45 127 37 87 7 41 14 2 106 102 25 8 90 3 131 42 35 4 60 71 33 50 81 38 44 > 60 1 -0.19 10 0.06 12 0.14 13 0.14 14 0.06 15 0.14 16 0.42 17 0.57 18 0.66 19 0.3 2 -0.43 20 -0.29 21 -0.29 22 0.57 23 -0.14 24 -0.14 25 0.44 26 0.3 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 32 0.28 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.19 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 5 -0.57 59 0.15 6 -0.68 60 0.15 61 0.37 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.73 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 > 11.8 > 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 29 30 35 36 40 rings 6 31 38 39 41 42 43 rings > 43 > 3 > 0 > 1 > 0 > 0 > 1 > 6 > 02A2768B00000001 > 96.2076 > 45.673 > 10673678 19 18409451410187872104 11093857 51 18270951428201063192 12522641 126 18341902861595463770 13782708 43 18265613187668867867 14017579 52 18041568048012267181 14040221 97 18263651825842544957 14114211 68 18271534177763230128 15328829 1 15502369029157877187 19304144 158 18261379040771893421 19319366 153 18202560671123883206 20771845 171 18411419496977341104 24771750 20 18343308063489628326 44880568 143 18114739327381654221 9849439 229 18339926030325751372 > 838.34 24.4 7.07 2.57 51.43 8.53 0.35 -8.69 -5.6 -18.37 -4.96 -0.79 -2.08 2.48 > 1765.982 > 468 > 2 5 10 $$$$