60544678 -OEChem-04182420503D 45 46 0 1 0 0 0 0 0999 V2000 3.1404 -2.4618 0.0650 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7002 -0.3426 -2.2222 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4505 -3.5615 -0.8296 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5790 -2.4893 1.4462 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2736 0.9945 -0.5928 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 -0.9922 -0.7008 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5089 0.9627 0.3177 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5902 1.0509 -1.1829 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6616 1.2014 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6135 0.2034 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6585 2.1484 -2.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 0.3982 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 2.3608 0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7724 0.2918 -1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2073 -0.3697 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5901 0.3649 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6624 2.5222 1.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6146 1.5242 1.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 -0.2390 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3715 -2.2739 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7555 -1.1452 0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3652 0.7882 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9227 -0.9988 1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7584 0.0623 1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7129 0.1159 -1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0963 1.5186 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 3.1360 -1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6553 2.1978 -2.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9354 1.9616 -3.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8311 0.0154 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2982 1.4608 -0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9513 3.1489 0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9479 -1.4310 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3978 -0.0097 -1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4028 -0.8910 -1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3480 -0.3964 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6812 3.4246 2.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3766 1.6513 2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0328 -2.1465 -0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0946 -1.4298 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9397 -3.1890 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0802 -1.9671 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1920 1.5275 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1700 -1.6929 2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6808 0.2206 1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 20 1 0 0 0 0 2 14 2 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 35 1 0 0 0 0 7 22 1 0 0 0 0 7 24 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 16 2 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 17 1 0 0 0 0 13 32 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 60544678 > 1.2 > 1 124 80 146 30 89 42 64 14 39 81 159 115 147 84 11 112 194 88 91 155 74 171 161 85 77 191 152 118 23 133 128 93 130 169 172 62 181 192 166 182 162 199 82 195 38 16 3 174 136 48 127 187 52 113 154 54 37 180 110 7 137 148 27 97 164 60 70 12 140 87 168 99 156 119 63 106 33 121 79 188 53 19 6 2 67 98 18 51 41 144 177 5 157 10 116 126 105 40 28 17 134 76 72 34 111 22 142 189 108 71 145 69 35 56 43 122 150 173 73 100 20 21 158 178 78 138 179 75 13 31 50 95 66 198 170 151 143 45 29 186 120 193 59 47 125 167 24 163 190 131 8 183 196 101 117 61 49 176 68 107 32 135 197 149 109 94 15 57 96 123 103 83 92 200 104 129 26 36 25 185 102 86 141 58 160 55 184 90 114 4 139 65 165 132 175 9 44 153 46 > 33 1 1.33 10 0.2 12 0.06 13 -0.15 14 0.57 15 0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.57 20 0.11 21 -0.15 22 0.16 23 -0.15 24 0.16 26 0.37 3 -0.65 32 0.15 35 0.42 36 0.15 37 0.15 38 0.15 4 -0.65 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.73 6 -0.76 7 -0.62 8 0.44 9 -0.14 > 8 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 6 7 19 21 22 23 24 rings 6 9 10 13 16 17 18 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 039BD6A600000001 > 59.2547 > 40.615 > 10319926 262 18113344094465098277 114674 6 18261390005965753594 11595378 159 17346326959959814393 12035758 1 18268124562705449530 12422481 6 18188479276445022466 12596602 18 17703511094776679691 12633257 1 17386280016741092187 12661589 4 15213884725701765153 12778500 126 17988649553556451601 12892183 10 18413105052529630389 12925494 130 18119806916439509297 13533116 47 18341618092336398771 13583140 156 18199743799389724869 13675066 3 18335416885537269501 13785724 45 17414166715445466726 14211702 104 16589448595049565515 14341114 176 18336834108769970863 144659 39 17917434280442772775 14863182 85 18334577958376175606 15142526 21 17484785362479877776 15250474 111 18191870235373444031 15348495 7 18337954618646137089 15475509 84 17986952947170406664 17349148 13 14201392764368530297 1813 80 16298391258037330695 1979834 28 18408605867991236594 20397935 70 18408327679081310179 21421861 104 18202273693987968488 21521721 280 18337390552465506880 21792934 111 18261120630919224377 21859007 373 17896873250253430301 22182313 1 17969481745874518469 23522609 53 13841123417642474671 23559900 14 18187371999911747719 239999 70 17240769526935011948 268830 7 17560791165291893461 2748736 6 16271379496281297065 3060560 45 8358265860626398344 312425 54 18335427863900803339 3178227 256 18410566302583983536 341906 21 15554440821258746623 3421961 26 18336546010621757198 351380 3 15357690916613839345 4340502 62 18341894129546915731 465052 167 16950279637129093600 5104073 3 18337668594972038337 8509985 295 17346595262013449233 960060 61 12901545758451262389 9995097 60 18334290930043648429 > 465.21 15.17 2.94 1.83 27.35 1.98 -0.2 -0.34 8.38 -5.34 0.17 -0.62 -0.64 1.39 > 956.019 > 268.4 > 2 5 10 $$$$