10405480 -OEChem-04252409463D 57 57 0 1 0 0 0 0 0999 V2000 1.5057 -1.8868 2.5819 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4191 -4.2876 0.6570 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4682 3.7403 0.9498 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 2.9107 -1.1705 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -1.9535 1.1501 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8834 -0.8062 1.8749 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6943 -3.0600 0.5660 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5769 0.4956 2.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3349 -2.8559 -0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9255 1.6408 1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9260 -2.8239 -1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1788 1.9542 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1346 -2.9879 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1469 1.2020 -0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4060 -2.8133 -1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1982 2.1091 -1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2861 -1.8256 -1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1089 -0.7721 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3403 0.4346 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5159 1.9170 -1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2098 1.5582 0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1031 0.7720 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5179 2.7876 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3522 -0.4306 -1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8644 4.9813 0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4801 -1.8193 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.7398 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 -3.2008 1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5738 0.7711 3.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6398 0.4181 1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 -2.7353 -1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2004 2.2352 1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6139 -4.4431 1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.6814 -2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6489 2.7917 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 -4.0064 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0607 -2.3027 0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5546 0.3140 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5715 0.8110 -1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6194 -3.5327 -2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8672 2.9563 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1757 -1.7667 -1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1102 -0.4478 0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6420 -1.1573 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3376 0.1275 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8484 0.8197 -1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 2.6118 -1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6355 1.1986 1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2077 1.8581 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4985 0.4889 0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0607 1.1057 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0114 -0.1733 -2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8305 -1.2330 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4164 -0.8233 -1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9048 5.6553 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 5.4352 -0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8170 4.8250 0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 33 1 0 0 0 0 3 23 1 0 0 0 0 3 25 1 0 0 0 0 4 23 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 2 0 0 0 0 9 31 1 0 0 0 0 10 12 2 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 40 1 0 0 0 0 16 20 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 M END > 10405480 > 1.4 > 6 122 168 156 148 57 178 185 113 13 68 135 63 22 177 143 169 5 172 112 151 106 149 180 126 104 20 184 137 58 132 31 107 140 4 150 91 181 133 144 96 89 23 146 153 10 170 114 179 54 165 45 117 39 64 128 2 174 78 164 95 42 90 29 155 127 98 99 109 175 26 66 56 138 53 8 161 102 16 21 105 171 129 111 33 187 70 157 19 119 158 41 123 142 82 120 51 69 36 40 18 159 173 94 110 167 118 145 3 115 44 103 87 93 7 100 166 136 71 76 55 182 176 125 32 86 83 43 77 97 48 80 85 1 154 130 52 60 134 17 141 186 59 147 12 27 37 162 152 139 92 67 72 65 163 116 34 49 108 81 74 61 62 160 88 183 101 47 79 15 75 24 121 46 25 84 35 38 11 30 131 124 14 50 9 28 73 > 34 1 -0.3 10 -0.29 11 -0.29 12 -0.29 13 0.28 14 0.28 15 -0.29 16 -0.29 17 -0.29 18 0.14 2 -0.68 20 -0.29 21 0.06 22 0.14 23 0.66 25 0.28 26 0.1 27 0.1 3 -0.43 31 0.15 32 0.15 33 0.4 34 0.15 35 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 47 0.15 5 -0.05 6 -0.05 7 0.51 8 0.23 9 -0.29 > 14.6 > 6 1 1 acceptor 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 4 acceptor 4 17 18 19 21 hydrophobe > 25 > 3 > 0 > 4 > 0 > 0 > 1 > 1 > 009EC66800000006 > 22.7281 > 30.448 > 12553582 1 18267573788620178441 12788726 201 18192434289154149980 14117953 113 16898210838214305966 14251740 79 18270132308764025812 14251751 93 18410577288224090148 14251757 17 18058468542258026422 14251757 5 17976268151111868476 14289585 56 17458340810825374092 14955137 171 18049738609334207459 17977149 70 18127690637130350921 19930381 70 15600333710658179094 20465049 17 17975694206105992175 20600515 1 17697295671434853249 21141583 151 17906733953202386381 38695281 34 18050578348138605572 > 491.01 8.7 6.22 1.87 5.48 3.14 0.83 0.39 -5.19 -4.35 0.62 1.23 -0.63 -1.99 > 948.097 > 297.3 > 2 5 10 $$$$