44201888 -OEChem-04242405483D 79 82 0 1 0 0 0 0 0999 V2000 -8.9265 2.2787 1.1944 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 -0.5120 0.3095 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4058 -2.0644 -2.2076 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 0.5242 -1.8990 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 0.1050 -1.5553 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7801 -4.0749 1.2579 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3106 -1.5752 0.0559 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6374 -0.7366 -0.3258 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9789 -0.4617 -1.3443 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6995 1.7856 0.0252 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6055 0.9655 -0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1870 -0.9762 -0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2186 2.2150 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6363 2.7718 -0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 -1.8731 -0.1601 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8187 -1.4497 -1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8193 -2.4280 0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5642 1.5983 -1.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6127 2.1386 -1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4842 -0.3204 -0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8891 0.3791 -0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0480 2.6402 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3195 -2.7026 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9581 -0.2013 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6050 -1.7391 0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2984 0.9820 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9290 1.7576 -0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4773 3.4011 0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7473 -3.7837 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9812 -2.3868 1.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7837 -3.1418 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2393 1.6359 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7875 3.2793 1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8369 -4.5489 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0707 -3.1520 1.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9664 2.2690 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9465 0.7944 1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6686 2.3968 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4986 -4.2331 1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2824 3.3687 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2625 1.8939 2.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9305 3.1810 1.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2356 -0.4369 -2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9729 1.7506 1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2953 0.9687 0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4849 1.6180 -0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2729 -2.0572 -0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0290 -0.7772 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6505 1.6001 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1281 3.2487 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3025 3.8022 -0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6189 2.6498 -1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0917 -1.8667 -1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6235 -3.4331 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8446 -2.4810 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 1.6563 -2.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1982 2.5922 -2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 -1.0488 0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9791 0.1005 -1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7117 -0.9916 -0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3882 -1.5316 1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6766 -1.6863 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6340 1.1813 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8000 4.0906 1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2387 -4.0402 -1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 -1.5571 2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7386 -3.2340 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9873 -3.4139 -0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9280 0.9545 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1219 3.8709 2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1697 -5.3909 -0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5846 -2.9078 2.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4633 2.4312 -1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2264 -0.1990 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3466 -4.8293 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0244 4.3710 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7702 1.7482 3.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9045 -4.9574 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1775 4.0371 2.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 16 2 0 0 0 0 4 20 2 0 0 0 0 5 21 2 0 0 0 0 6 31 1 0 0 0 0 6 78 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 58 1 0 0 0 0 8 20 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 43 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 10 44 1 0 0 0 0 11 18 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 20 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 19 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 22 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 15 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 19 2 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 31 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 36 2 0 0 0 0 26 37 1 0 0 0 0 27 32 1 0 0 0 0 27 63 1 0 0 0 0 28 33 2 0 0 0 0 28 64 1 0 0 0 0 29 34 1 0 0 0 0 29 65 1 0 0 0 0 30 35 2 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 38 2 0 0 0 0 32 69 1 0 0 0 0 33 38 1 0 0 0 0 33 70 1 0 0 0 0 34 39 2 0 0 0 0 34 71 1 0 0 0 0 35 39 1 0 0 0 0 35 72 1 0 0 0 0 36 40 1 0 0 0 0 36 73 1 0 0 0 0 37 41 2 0 0 0 0 37 74 1 0 0 0 0 39 75 1 0 0 0 0 40 42 2 0 0 0 0 40 76 1 0 0 0 0 41 42 1 0 0 0 0 41 77 1 0 0 0 0 42 79 1 0 0 0 0 M END > 44201888 > 1.4 > 1 114 126 62 40 69 119 35 108 155 71 77 53 49 75 99 91 139 147 63 122 137 134 115 13 11 127 82 50 78 90 140 59 22 57 125 95 123 12 94 66 34 144 14 61 46 87 83 124 43 80 23 54 146 101 150 153 104 93 72 42 15 118 84 33 120 17 154 86 47 158 27 98 128 55 105 9 135 109 145 10 79 102 133 8 85 28 64 130 141 30 97 56 132 89 70 106 48 16 74 24 149 117 121 67 58 3 159 111 107 151 73 31 5 26 142 131 18 37 29 81 52 39 19 143 88 100 25 116 68 136 157 129 4 32 65 110 7 20 60 96 152 2 51 44 138 41 148 103 113 21 156 45 6 92 38 76 36 112 > 60 1 -0.19 10 0.06 11 0.14 12 0.06 13 0.14 14 0.14 15 0.42 16 0.57 17 0.3 18 -0.29 19 -0.29 2 -0.43 20 0.57 21 0.66 22 -0.14 23 -0.14 24 0.44 25 0.3 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.28 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.19 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 5 -0.57 56 0.15 57 0.15 58 0.37 6 -0.68 63 0.15 64 0.15 65 0.15 66 0.15 69 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 0.4 79 0.15 8 -0.66 9 0.06 > 11.6 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 donor 6 22 27 28 32 33 38 rings 6 23 29 30 34 35 39 rings 6 26 36 37 40 41 42 rings > 42 > 3 > 0 > 1 > 0 > 0 > 1 > 6 > 02A277A000000001 > 99.3368 > 45.673 > 13811026 1 18411135865958884612 14017579 51 18335699455546602490 14394314 77 18333170582959826428 15145343 4 18409162251810295741 15347590 135 18266737064735304850 15664458 50 18271525295280733089 15781502 593 18342174427760811465 16126227 98 18413109433849744985 16664035 7 18125722542304932807 4073 2 18410854386998566320 4403749 210 18202282549883836279 5080951 261 18114730625424049727 5104073 3 18261386742206976018 > 817.76 26.54 6.11 1.73 26.88 3.72 -0.13 -17.47 -13.93 -8.18 -2.27 1.1 -0.2 1.89 > 1727.773 > 454.1 > 2 5 10 $$$$