59857949 -OEChem-04192407333D 54 57 0 1 0 0 0 0 0999 V2000 -0.5479 -2.2441 -0.6814 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4794 0.3715 -0.6874 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6641 3.5176 -1.8210 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7690 0.4352 2.9327 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2071 -0.9893 1.5554 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5422 -2.4171 -1.1894 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9100 -0.8591 -2.3173 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2032 0.4268 -0.4383 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3812 -0.9541 1.6288 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1731 -1.0601 0.3861 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8391 1.3148 0.2850 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7004 -1.0741 -1.5591 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8486 -0.3029 -1.4908 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2190 1.2704 0.3928 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6794 2.0512 0.0665 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4161 4.3818 0.3632 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 -2.1735 1.0783 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3241 -1.5900 1.4521 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5139 -0.4944 2.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 -0.5974 1.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 -1.2258 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2508 -2.2649 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3543 0.5440 2.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2144 -0.9570 0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5253 -0.8180 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1873 -0.2689 -0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2508 0.4638 -0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2360 1.2052 -0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8160 1.8154 -1.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1628 2.1742 1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2193 -0.2660 -1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9836 0.5151 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8464 3.2937 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1268 -3.2244 -2.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6699 -3.0669 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 -2.2431 2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7221 -2.1001 -1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5404 -3.2641 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7673 -0.8542 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 1.4343 2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3982 0.8359 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2161 0.2763 3.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7363 -1.8612 0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6605 -0.6974 1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3073 1.3688 -2.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6301 1.8267 1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7619 1.5811 2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3453 2.7279 0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8408 2.9237 1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1950 -3.0050 -2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6238 -3.0587 -3.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0069 -4.2736 -1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 4.2932 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5653 5.3257 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 22 1 0 0 0 0 2 24 1 0 0 0 0 2 27 1 0 0 0 0 3 29 1 0 0 0 0 3 33 1 0 0 0 0 4 19 2 0 0 0 0 5 25 2 0 0 0 0 6 12 1 0 0 0 0 6 34 1 0 0 0 0 7 31 2 0 0 0 0 8 32 2 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 18 1 0 0 0 0 10 25 1 0 0 0 0 10 39 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 11 30 1 0 0 0 0 12 26 2 0 0 0 0 13 27 2 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 46 1 0 0 0 0 15 28 1 0 0 0 0 15 33 2 0 0 0 0 16 33 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 45 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 32 1 0 0 0 0 34 50 1 0 0 0 0 34 51 1 0 0 0 0 34 52 1 0 0 0 0 M END > 59857949 > 1.2 > 3 75 64 37 62 138 66 23 12 117 132 45 76 135 55 101 79 150 128 115 67 44 130 151 25 65 148 69 123 99 92 19 136 27 118 28 97 86 152 131 54 119 159 73 39 120 126 121 155 156 134 89 111 52 38 143 71 31 61 30 122 139 24 158 137 34 157 18 91 133 82 100 145 95 46 107 17 35 4 74 81 26 110 153 90 57 129 113 47 105 20 116 93 80 58 29 32 60 149 21 63 108 53 109 59 140 106 22 85 83 6 40 87 144 88 51 33 112 125 141 77 72 124 11 13 142 15 104 68 78 98 96 48 103 9 36 84 147 114 16 14 127 43 154 42 102 146 2 94 5 50 10 41 56 8 49 70 1 7 > 39 1 -0.45 10 -0.65 11 -0.44 12 -0.51 13 -0.66 14 -0.41 15 -0.57 16 -0.88 17 0.44 18 0.28 19 0.58 2 -0.37 20 -0.03 21 -0.28 22 0.37 23 0.14 24 0.37 25 0.63 26 0.54 27 0.64 28 0.14 29 -0.11 3 -0.08 30 0.37 31 0.78 32 0.63 33 0.46 34 0.28 39 0.37 4 -0.57 45 0.15 46 0.37 5 -0.57 53 0.4 54 0.4 6 -0.22 7 -0.57 8 -0.57 9 -0.39 > 8.6 > 14 1 10 donor 1 12 acceptor 1 13 donor 1 14 donor 1 16 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 3 15 16 33 cation 4 9 17 18 19 rings 5 3 15 28 29 33 rings 6 1 9 17 20 21 22 rings 6 11 13 14 27 31 32 rings > 34 > 2 > 0 > 1 > 0 > 0 > 1 > 28 > 03915C1D00000003 > 75.457 > 71.325 > 10 15 13623522463543506047 10533779 1 17750501889665773621 10670039 82 18260263062428888625 11135926 11 17489316264966539079 11181472 205 17676211248368165940 11410812 94 18409727353647911312 11477941 20 18338507638893483573 12013929 27 17703227458903990175 12422481 6 12973597841888004882 12988421 55 16225762987500139827 13690498 29 18059847424766725487 13914758 101 18334858312561568234 14068700 675 13038901140481395666 14118638 360 17967247598767309827 14950920 106 8790591625123160343 15183329 4 18413387657351667698 16728433 281 18263657186448008244 17780758 139 8935003681391165919 18603816 31 12535345736162360031 19303781 99 12606816156362849893 208703 8 11599417210647272309 21033650 10 18410853261764517267 21223535 225 18333166159407282204 21859007 373 18410006650944217304 22122407 14 17386301985852596308 23559900 14 17202766024724252106 2838139 119 18187366557855744228 392239 28 15647052668444395087 397830 11 9727337001694353118 4169191 19 16732698346503243490 4173938 306 17846486029697655338 437795 83 18409728465210965597 445580 204 18113617867557989029 54039377 194 15051732032303377983 6086070 43 18341891875543887912 6201320 215 18261949644557424480 6376802 90 18260559913051708306 999808 66 8214145149000488456 > 642.06 23.75 3.7 2.36 37.82 2.84 0.47 10.8 -15.25 -9.24 -1.07 -0.9 -0.5 0.73 > 1326.476 > 371 > 2 5 10 $$$$