51051577 -OEChem-04262404453D 49 52 0 1 0 0 0 0 0999 V2000 1.6339 1.1764 1.2785 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1443 -1.3743 -2.0705 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.4572 1.9767 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3875 2.2167 1.9535 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5837 1.6552 -1.8009 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0268 1.7815 -0.1904 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.9030 1.0853 0.4597 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0291 -1.4152 -0.0813 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1982 2.6271 -0.1450 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0615 3.7837 -1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 2.4127 -1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1266 3.2485 -2.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 1.7382 -0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7903 -0.0185 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3479 -1.1861 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1508 0.2514 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9789 0.1673 0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3173 -2.1029 -0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0999 -0.6558 0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6858 -1.8315 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4776 -0.4093 1.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -3.2786 -1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5417 -0.1589 -0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 -2.5620 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5143 -3.5173 -1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5387 -1.3123 1.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8954 -0.0783 2.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6031 -1.0616 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1018 -1.6383 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3955 3.0196 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8285 4.1343 -1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4713 4.6352 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5535 1.6587 -1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6979 3.0562 -0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6754 2.6186 -2.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 4.0453 -2.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 1.2761 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5014 1.1619 1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1583 -0.4496 0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4372 -2.5350 -0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5829 -4.0148 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 0.2409 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4319 -2.6932 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 -4.4208 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9393 -1.7714 2.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8597 -0.4257 2.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9352 1.0001 3.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4487 -0.5612 3.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9281 -2.3411 0.2308 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 14 1 0 0 0 0 2 28 1 0 0 0 0 5 13 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 37 1 0 0 0 0 8 15 1 0 0 0 0 8 24 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 22 25 2 0 0 0 0 22 41 1 0 0 0 0 23 28 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 29 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 29 49 1 0 0 0 0 M END > 51051577 > 0.8 > 1 86 44 41 117 97 33 120 104 142 151 138 92 126 110 6 144 157 137 139 76 128 65 51 83 102 22 156 75 46 162 63 43 163 164 47 54 56 23 100 136 61 16 64 66 153 84 81 34 145 37 101 131 125 18 5 91 9 121 28 35 129 39 160 68 146 96 79 168 10 147 31 14 89 105 103 40 132 127 165 124 154 119 4 58 114 149 29 94 71 74 25 26 62 109 7 150 30 159 148 77 3 161 19 167 107 112 135 106 78 166 52 115 21 80 24 158 134 111 152 55 8 113 99 38 15 122 95 69 48 140 88 20 72 93 123 13 2 60 87 70 50 12 57 11 73 108 67 85 82 53 118 116 49 27 17 143 130 98 42 90 32 133 59 141 155 45 36 > 36 1 1.45 11 0.36 13 0.57 14 -0.01 15 0.31 16 -0.15 17 0.12 19 -0.15 2 -0.19 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 0.16 25 -0.15 26 -0.15 27 0.14 28 0.19 29 -0.15 3 -0.65 37 0.37 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.57 6 -0.85 7 -0.55 8 -0.62 9 0.42 > 6 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 acceptor 5 6 9 10 11 12 rings 6 14 15 16 18 19 20 rings 6 17 21 23 26 28 29 rings 6 8 15 18 22 24 25 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 030AFC3900000001 > 74.4665 > 45.725 > 10076449 9 18130515159214275742 10675989 125 16539871821078469911 11477941 20 17466551869525869822 11488393 25 17896621646093741428 11828532 37 16952267636453350811 12363563 72 18113624469128113745 12422481 6 17973702947820054560 12553582 1 18263947495517376967 12596602 18 16630240393849219323 13402501 40 18409728443567284795 13544653 18 18342179916718134360 13583140 156 17131541761272799401 14747281 78 17241027848512786967 14863182 85 18267302217273998028 17138139 8 16980104101076993591 17357779 13 18334290946669453883 17492 54 18041577935100699196 1813 80 18262819379507590865 19315092 285 17416950881156191319 20600515 1 17313680260386103135 20645477 70 17970063555567756645 20775530 9 18196662791203828110 21304303 282 16662890206963022036 21315764 371 17628632248264227033 23557571 272 18043531612306953652 23559900 14 17749664203422503973 3737641 26 17986965050593929318 4280585 95 17968087604086085208 437795 70 18118381996529890613 44802255 64 15148048314583312012 46194498 28 18041838545089154415 463206 1 18128529552271829719 469060 322 18196061478728892622 5309563 4 18409727361403896159 6287921 2 18343311395851187647 6669772 16 17756730872213468116 6913067 236 18340192021455262754 > 560.83 9.7 4.23 2.03 6.03 1.38 -0.66 -7.48 -0.85 -2.71 2.62 1.45 0.51 0.77 > 1216.811 > 309.2 > 2 5 10 $$$$