44633870 -OEChem-04242411003D 56 55 0 1 0 0 0 0 0999 V2000 3.7835 1.6927 -1.4756 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7660 0.5869 0.1293 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3212 -0.2617 -0.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8365 -2.1681 0.6285 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0246 1.3987 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 2.7334 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5359 1.5546 -0.0735 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2132 2.5705 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3897 0.3828 0.4460 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7666 -2.5727 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 -2.8510 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7159 -3.6285 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 3.8946 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6514 -1.7575 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1722 -3.3063 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9767 -0.9354 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1025 -2.0514 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4651 3.7809 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5898 -1.9888 0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0649 -0.9616 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2002 5.1077 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4815 -1.2198 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6032 0.6854 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8504 1.0082 1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7078 3.4678 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 3.1290 -0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9025 2.4736 0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 2.2033 1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6367 1.8189 -0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3126 0.3472 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0081 -1.5878 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9023 -2.5061 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9926 -3.8125 -0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8322 -2.9557 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 -3.6908 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4608 -4.6131 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5396 4.6393 0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7891 4.2725 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3483 -0.7898 -0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5716 -1.6797 -1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3063 -3.3165 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 -4.0910 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0057 -1.0276 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1670 -2.1549 1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4100 -3.0161 -0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6411 3.3639 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8960 3.0739 -0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5687 -1.9064 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7545 0.0052 -0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0504 -0.9009 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3671 2.5192 -1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0768 5.5401 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8220 5.8255 0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2702 4.9660 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0299 1.4417 0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2479 -0.4200 -0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 51 1 0 0 0 0 2 9 1 0 0 0 0 2 55 1 0 0 0 0 3 22 1 0 0 0 0 3 56 1 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 16 1 0 0 0 0 9 30 1 0 0 0 0 10 11 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 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 18 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 19 2 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 M END > 44633870 > 1.4 > 1 14 49 22 10 56 105 104 106 16 62 19 137 143 20 151 108 32 111 145 144 102 150 26 154 68 72 65 83 60 161 95 113 112 45 29 11 125 24 12 5 164 2 124 67 38 53 51 46 90 152 89 33 8 115 131 146 136 165 132 92 123 139 7 169 155 79 43 25 55 82 162 160 21 121 166 77 91 163 171 157 158 81 133 76 109 142 28 87 73 3 52 101 36 84 59 78 127 138 117 44 15 63 40 80 74 71 17 149 119 75 148 37 34 23 122 69 114 30 61 41 18 168 167 134 129 159 99 47 9 54 31 70 120 100 147 35 107 96 6 93 140 4 126 86 94 128 116 27 97 170 135 85 172 130 57 48 39 64 156 141 153 42 103 88 118 50 66 58 13 98 110 > 16 1 -0.68 15 0.14 16 -0.29 19 -0.29 2 -0.68 20 0.06 22 0.66 3 -0.65 4 -0.57 43 0.15 48 0.15 51 0.4 55 0.4 56 0.5 7 0.28 9 0.42 > 15 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 22 anion 5 5 6 8 13 18 hydrophobe > 22 > 0 > 2 > 1 > 0 > 0 > 1 > 1 > 02A90F0E00000001 > 9.2278 > 45.736 > 10675989 125 18337674238411573104 12788726 201 18339093686564285780 12838862 33 18267564966577900400 14464042 87 18130794472624912259 14681490 219 18411975875873548503 15483637 11 18194119621183003713 16760501 71 18338239379299793755 17093844 170 18268141136414447736 3014063 31 18411134731802571391 338550 245 18192157005469538188 373842 8 18266455413385418021 653340 110 18341040844468822672 > 429.27 12.29 6.97 0.77 8.98 5.73 0.09 -3.75 0.16 4.83 -0.69 -0.19 0.07 -0.85 > 800.111 > 267.4 > 2 5 10 $$$$