73272305 -OEChem-05012417273D 50 53 0 0 0 0 0 0 0999 V2000 -4.5878 4.7983 -1.5202 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9288 -0.3548 2.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2928 -2.1847 0.1739 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1489 -0.8169 -0.0286 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4319 -1.1105 -0.3162 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6946 -0.5339 -0.4593 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0548 1.0553 0.3110 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1491 -0.8792 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0390 -2.6770 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8156 -0.5408 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1143 -1.6737 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4591 -2.9461 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9662 -4.0243 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2275 -0.0414 1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2216 0.7684 0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2953 -1.7949 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3852 -4.2153 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0907 -4.7615 -0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5903 1.2518 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3628 1.4089 -1.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1548 2.2929 1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6993 2.6069 -1.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4913 3.4910 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2636 3.6480 -0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4420 -0.1507 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6399 0.4127 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 1.9532 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3740 1.6854 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0425 0.0300 -0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6654 3.3029 0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3987 -2.4902 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0113 -4.4528 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9341 1.4383 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6117 0.6455 1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1470 1.2740 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 -2.7682 -0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2633 -4.8442 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0579 -5.7887 -1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 0.6095 -1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3344 2.1922 2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5245 2.7289 -2.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9295 4.3023 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7031 -2.0241 -0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1534 2.4262 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6824 0.1183 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0945 -1.0056 -0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4349 0.6756 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9298 4.0733 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5867 3.3630 1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1760 3.5158 1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 14 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 16 2 3 0 0 0 5 25 1 0 0 0 0 5 43 1 0 0 0 0 6 25 1 0 0 0 0 6 26 2 0 0 0 0 7 25 2 0 0 0 0 7 27 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 31 1 0 0 0 0 13 18 2 0 0 0 0 13 32 1 0 0 0 0 14 19 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 73272305 > 0.8 > 2 54 44 69 81 51 59 105 7 61 50 88 99 87 15 101 104 56 65 31 83 111 76 30 107 20 95 89 68 58 96 79 74 108 92 23 32 62 91 14 34 42 4 112 33 64 85 39 102 37 66 84 18 60 94 113 110 35 52 77 47 67 3 75 9 25 78 82 27 86 73 80 109 97 5 106 90 38 93 48 26 98 70 46 55 1 19 63 40 29 36 72 49 28 71 100 103 6 22 12 21 17 43 45 24 13 10 11 53 16 57 8 41 > 41 1 -0.19 10 -0.18 11 -0.09 12 -0.18 13 -0.11 14 0.57 15 0.18 16 0.48 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.19 25 0.72 26 0.17 27 0.17 28 -0.15 29 0.14 3 0.33 30 0.14 31 0.15 32 0.15 36 0.06 37 0.15 38 0.15 39 0.15 4 -0.49 40 0.15 41 0.15 42 0.15 43 0.4 44 0.15 5 -0.46 6 -0.62 7 -0.62 8 -0.24 9 -0.2 > 5 > 10 1 2 acceptor 1 3 cation 1 4 acceptor 1 5 donor 1 6 acceptor 4 5 6 7 25 cation 5 3 8 9 10 11 rings 6 19 20 21 22 23 24 rings 6 3 9 12 13 17 18 rings 6 6 7 25 26 27 28 rings > 30 > 0 > 0 > 0 > 1 > 0 > 1 > 5 > 045E0BF100000002 > 82.1986 > 50.847 > 10165383 225 18272099262600390673 10290309 65 18341623568372981826 10411042 1 17908706481659173447 105312 117 18411139095484089198 11101153 10 18048600618656505284 11621639 148 18263365966585258329 12107183 9 18264762161310796442 12422481 6 17313954004532775996 12788726 201 18191009291682652323 13911987 19 18270115700352793769 13944108 23 17472409955008351093 14508225 48 17982722276004410375 14790565 3 18126010368905089985 15198563 99 18267294512630171271 15230672 131 18336829672591727506 15419008 42 17988370269920709478 15530120 55 17186388550163811989 16087824 20 18411701028997544947 16992828 155 18040995120254141060 17844677 252 18198914797945791074 17899979 129 17834670501235930917 20691028 202 18271249326326040753 21033648 144 18201718513725733848 21033648 29 18412536592344327544 21315764 268 18057041539695585720 21859007 373 18045223748175583958 21927370 108 18047203114014766379 23523766 6 17548974915929771863 23559900 14 17770213074570007899 23569914 2 17483630738248978472 25019877 29 18059871584063260807 283562 15 18337387257677640443 2838139 119 18410568457956114612 3418910 222 17685786022560247812 376196 1 18045782287097579539 508706 21 18340475772569389784 5283173 99 18412824720398809610 5372103 7 17169812394535793941 550186 72 18051693544522995752 6327066 14 18262797346552482245 6677587 24 16887185056555842717 9982175 41 15358533021686574149 > 579.34 16.06 6.28 1.16 37.03 1.18 0.02 -12.07 1.46 -11.5 2 -1.37 -0.83 2 > 1274.432 > 315 > 2 5 10 $$$$