52914811 -OEChem-04242413263D 69 74 0 0 0 0 0 0 0999 V2000 -2.5691 0.8807 2.3892 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3749 3.6461 -1.2594 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8706 -0.7004 -1.8339 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4436 0.4913 1.0884 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9266 2.2551 0.5564 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1034 0.2131 -0.0586 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8298 -1.6548 -0.5611 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2543 0.8442 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8532 -0.6336 1.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8916 1.9191 -0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2649 1.1850 1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6892 2.9748 0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6723 2.6883 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5482 -1.9557 1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4761 2.2080 0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4286 0.1398 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6767 2.2851 -1.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2112 0.5025 -1.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8354 1.5752 -2.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4955 1.8426 1.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 1.8608 -0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5798 -2.8563 1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2331 -2.2849 0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7776 0.7831 -0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6221 1.1302 0.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8059 1.1483 -1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9811 -4.4149 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2962 -4.0858 0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9496 -3.5144 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9530 0.0410 -0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3748 -0.3915 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5528 0.2387 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7751 -0.4380 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6784 -5.7301 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4280 -1.6453 -0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6700 -2.2286 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5328 1.5079 0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9450 0.1886 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7180 2.1113 1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9254 1.4504 1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7753 -3.5769 -1.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9100 -0.5249 2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3201 -0.6007 2.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6521 3.1625 1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6802 3.9591 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8137 -0.6720 0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4010 3.1211 -2.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1204 -0.0484 -1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4435 1.8602 -3.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3845 2.0996 2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 2.1434 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6072 -2.6319 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4142 -1.6017 1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3366 0.8379 1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9111 0.8937 -2.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1079 -4.7809 0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9210 -3.7592 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0765 0.9802 0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3819 -6.5006 -0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6742 -6.0765 -0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7416 -5.6446 -1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5453 -2.1919 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6191 2.0710 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9039 -0.3081 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6997 3.0931 1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8550 1.9140 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3761 -3.5528 -2.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8184 -3.9056 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2188 -4.3158 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 13 2 0 0 0 0 3 30 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 6 58 1 0 0 0 0 7 33 1 0 0 0 0 7 36 2 0 0 0 0 8 10 1 0 0 0 0 8 16 2 0 0 0 0 9 14 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 12 15 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 14 22 2 0 0 0 0 14 23 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 17 47 1 0 0 0 0 18 19 2 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 25 1 0 0 0 0 20 50 1 0 0 0 0 21 26 2 0 0 0 0 21 51 1 0 0 0 0 22 28 1 0 0 0 0 22 52 1 0 0 0 0 23 29 2 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 34 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 31 32 1 0 0 0 0 31 35 2 0 0 0 0 32 33 1 0 0 0 0 32 37 2 0 0 0 0 33 38 2 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 41 1 0 0 0 0 37 39 1 0 0 0 0 37 63 1 0 0 0 0 38 40 1 0 0 0 0 38 64 1 0 0 0 0 39 40 2 0 0 0 0 39 65 1 0 0 0 0 40 66 1 0 0 0 0 41 67 1 0 0 0 0 41 68 1 0 0 0 0 41 69 1 0 0 0 0 M END > 52914811 > 1 > 5 107 160 8 24 32 180 40 86 125 79 175 43 93 137 61 135 113 136 106 29 144 179 165 99 71 121 168 163 70 85 105 108 143 57 77 146 96 170 103 159 58 21 75 169 104 109 48 80 31 132 34 127 119 149 176 76 181 50 56 59 114 102 115 140 3 145 126 91 116 138 97 154 147 174 52 161 152 98 148 37 66 27 155 133 73 162 60 68 45 17 6 18 158 173 122 177 166 167 23 87 26 101 150 142 164 62 67 54 84 72 120 172 130 100 151 112 39 178 117 139 156 95 74 134 88 171 89 33 49 110 51 141 47 15 69 83 94 63 22 46 44 13 2 11 157 12 78 128 35 41 64 118 42 55 129 20 38 82 81 124 30 25 28 53 153 92 14 131 36 4 123 19 1 90 65 111 16 10 7 9 > 58 1 -0.57 10 0.09 11 0.69 12 0.44 13 0.54 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.57 30 0.54 31 0.12 33 0.31 34 0.14 35 -0.15 36 0.17 37 -0.15 38 -0.15 39 -0.15 4 -0.48 40 -0.15 41 0.14 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.42 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.37 6 -0.55 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.62 8 0.12 9 0.44 > 7 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 1 7 acceptor 6 14 22 23 27 28 29 rings 6 15 20 21 24 25 26 rings 6 32 33 37 38 39 40 rings 6 4 5 8 10 11 13 rings 6 7 31 32 33 35 36 rings 6 8 10 16 17 18 19 rings > 41 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 03276A7B00000005 > 135.1468 > 55.881 > 10391435 84 18410851084062889680 11204353 107 18341890810170763518 11456790 92 10447656756560764740 12202916 173 18059855031158406119 12643181 29 18408039620072345491 12758862 11 18408880715986929641 12977781 61 18127394873462325585 13782708 43 18266186037478968112 13811026 1 18411982468717172818 13947935 32 18197490935068436712 150020 25 18409726236645126116 15064981 113 17752464487913864149 15145343 55 18336253596458614474 15183329 4 13912330079526909920 15328684 2 14476965528265201774 15448158 91 18119253011032664387 19303781 99 17824266123091131915 19611394 137 18343866641076547832 21223535 225 16008739217297718717 21792938 79 15840687726274768442 25025965 108 17343766106910838887 397830 11 18413110576632753496 44426695 248 15984544545538486798 44802255 64 16950553339211790477 44880568 143 18115589236695386492 4625314 4 18335422366469550276 4874694 18 18337660954509834022 5080951 261 18260837003477992841 6009941 240 18408601465670753462 9831232 110 18409454683464680838 > 806.23 26.95 5.45 1.77 50.98 7.78 0.11 4.61 2.16 -8.7 0.72 -1.76 -0.49 5.57 > 1798.108 > 425.5 > 2 5 10 $$$$