53326327 -OEChem-05102422553D 62 66 0 1 0 0 0 0 0999 V2000 -2.8173 -1.3235 -0.5817 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7837 -1.1523 2.2464 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7139 -0.4597 0.4445 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1134 0.2683 0.4365 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5379 0.0067 0.3601 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8774 -0.0217 0.8366 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3514 0.4094 1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6104 -1.4357 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6337 1.0302 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8817 -0.7693 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4924 0.5424 0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9459 -1.1081 0.5871 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3476 -0.5008 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6192 0.9212 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3815 -0.6653 1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4943 -2.3533 1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7397 1.2437 -0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 1.0530 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5216 1.2783 -1.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 -3.0381 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1744 1.8282 -2.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7102 2.1650 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0858 1.8775 -2.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2634 2.1408 -3.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -4.0247 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8827 -2.6864 0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3150 3.4890 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 1.8807 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1362 -4.6598 -1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8523 -3.3213 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2011 4.5289 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8773 2.9204 1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4791 -4.3081 -1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4822 4.2444 0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5728 -0.2157 2.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6815 1.2046 1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1055 -1.9578 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8516 -2.1836 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1425 1.5804 1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3923 1.7531 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5724 -1.5379 -1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6466 -0.1164 -1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7897 1.5589 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5778 0.4317 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 -1.3249 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3698 0.4564 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9075 -2.1140 2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6871 -3.0736 1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5879 1.0896 -1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 2.0478 -2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8036 2.1288 -3.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6055 2.5964 -4.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 -4.3060 -0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1874 -1.9207 1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3149 3.7497 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3255 0.8574 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8456 -5.4276 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8979 -3.0476 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 5.5603 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8755 2.6991 1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2341 -4.8024 -1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1716 5.0540 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 46 1 0 0 0 0 6 12 1 0 0 0 0 6 18 2 0 0 0 0 7 9 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 13 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 45 1 0 0 0 0 14 17 1 0 0 0 0 14 19 2 0 0 0 0 16 20 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 49 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 29 1 0 0 0 0 25 53 1 0 0 0 0 26 30 2 0 0 0 0 26 54 1 0 0 0 0 27 31 1 0 0 0 0 27 55 1 0 0 0 0 28 32 2 0 0 0 0 28 56 1 0 0 0 0 29 33 2 0 0 0 0 29 57 1 0 0 0 0 30 33 1 0 0 0 0 30 58 1 0 0 0 0 31 34 2 0 0 0 0 31 59 1 0 0 0 0 32 34 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 53326327 > 1 > 1 25 20 23 9 12 11 10 16 27 13 18 19 30 21 15 28 4 6 22 29 5 17 26 24 7 14 3 2 8 > 49 1 -0.57 10 0.27 11 0.36 12 0.31 13 0.57 14 0.12 15 0.57 16 0.14 17 0.09 18 0.28 19 -0.15 2 -0.57 20 -0.14 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.66 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.48 46 0.36 49 0.15 5 -0.9 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 0.15 59 0.15 6 -0.7 60 0.15 61 0.15 62 0.15 7 0.3 8 0.3 9 0.27 > 7.6 > 10 1 1 acceptor 1 2 acceptor 1 5 cation 1 5 donor 1 6 acceptor 6 14 17 19 21 23 24 rings 6 20 25 26 29 30 33 rings 6 22 27 28 31 32 34 rings 6 3 5 7 8 9 10 rings 7 4 6 12 14 15 17 18 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 032DB1F700000001 > 118.6593 > 50.76 > 10165383 225 18262799713480882344 10906281 52 17459477812906216725 11297750 10 17969491616110401140 11445158 3 18130217151642321159 11607047 141 18199766777828794571 11763715 3 17765179188795939070 12107183 9 17912093755140450889 12422481 6 17531794887673076277 12539765 74 18127140885849346644 13540713 4 17969482845560758541 14068700 675 17987239919473154131 15324884 4 17824006577879922474 15420108 30 18122050177382826698 15684973 49 17617389810357553676 15775530 1 17825365423975210500 15840311 113 18409452450166355753 15911013 46 18335708183046404259 17980427 26 17558241462119702264 1813 80 18116157671231788655 19319366 153 17987793154495388376 1979834 28 18114184198051683389 21033648 29 17907573980054931096 22182313 1 17604412034339513317 2260408 40 18260550043785794805 23559900 14 18410293597324330051 27425 322 17912925273198447092 4017518 198 18124042488748090540 4149490 64 18336266829959625115 437815 12 18193841440504114679 5080951 261 17255078735264491232 5171179 24 18262794056417505629 5309563 4 18197216941481331910 > 668.04 13.32 6.21 2.06 27.55 2.11 -1.65 2.56 3.73 -15.24 -0.71 0.2 -1.19 2.31 > 1457.729 > 357.5 > 2 5 10 $$$$