70636960 -OEChem-04192423253D 60 60 0 1 0 0 0 0 0999 V2000 5.7365 -2.1877 0.7364 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2171 3.7643 1.4691 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7123 -3.3246 0.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3018 -4.5165 -0.8784 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 -0.6404 0.2470 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8970 0.7632 -0.3748 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3470 -1.1034 -0.0860 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2858 1.3342 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2039 0.1308 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8656 -1.5854 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4978 -1.3039 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7873 1.6310 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 -2.2790 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8603 2.1854 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9532 -2.0407 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 3.0530 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0550 -2.9737 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6222 2.4649 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7619 3.3661 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4359 -2.6538 0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1279 2.7911 -0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 3.6630 0.0495 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4929 -3.6031 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6309 3.0653 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8241 -0.5864 1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8293 0.6629 -1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4246 -1.4107 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2753 1.9597 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6507 1.9610 -0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0710 0.1555 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5953 0.1347 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1447 -2.6213 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8092 -1.5107 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 -0.2986 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5561 -1.3873 1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7383 1.8071 1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3916 -2.1988 -1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7516 -3.3071 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6686 -2.3824 0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9062 2.0166 -1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8995 -2.1256 1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 -1.0058 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8076 3.1863 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 4.0471 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0931 -2.9157 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -4.0095 0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7292 1.4702 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6928 2.3350 -1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6962 3.4766 1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6502 4.3667 -0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4106 -2.7327 1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7253 -1.6346 0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1857 2.6854 -1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2172 1.7866 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1943 4.6729 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7672 2.0780 0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4489 3.6952 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7261 2.9686 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9488 4.3360 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4029 -3.9386 0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 39 1 0 0 0 0 2 22 1 0 0 0 0 2 59 1 0 0 0 0 3 23 1 0 0 0 0 3 60 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 10 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 12 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 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 24 1 0 0 0 0 22 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 M END > 70636960 > 1.2 > 2 114 132 70 93 86 168 58 171 69 178 153 144 126 143 122 183 88 44 54 165 21 185 94 113 83 63 186 163 35 136 73 151 106 90 139 62 188 72 91 25 112 118 36 102 103 55 108 160 43 3 135 15 87 105 4 28 34 98 29 66 127 175 124 1 49 101 142 145 42 182 67 97 107 162 152 179 33 123 31 65 119 22 64 57 172 100 109 104 174 130 120 159 53 71 95 12 137 10 150 48 111 13 117 75 110 164 157 39 23 77 158 37 81 56 51 146 40 19 52 46 187 85 78 173 167 170 140 50 26 84 133 38 116 138 131 68 92 129 166 96 30 128 134 59 180 14 181 121 184 18 80 161 141 82 99 154 149 27 32 24 74 177 147 45 76 9 155 47 7 176 115 169 61 20 89 79 189 60 125 8 6 16 148 5 17 41 156 11 > 17 1 -0.68 12 -0.29 14 -0.29 16 0.14 2 -0.68 20 0.06 22 0.28 23 0.66 3 -0.65 36 0.15 39 0.4 4 -0.57 40 0.15 59 0.4 6 0.14 60 0.5 7 0.28 > 14 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 10 11 13 hydrophobe 3 15 17 20 hydrophobe 3 3 4 23 anion 5 14 16 18 19 21 hydrophobe 5 5 6 7 8 9 rings > 24 > 2 > 2 > 1 > 0 > 0 > 1 > 1 > 0435D5A000000002 > 27.374 > 55.879 > 10050765 1 18410292507071867158 10688039 33 18042118920343279774 10864689 126 17833559989916614037 12107183 9 18046617915919540970 13347071 3 18340770433654459215 13590594 115 18265617765597428011 1361 2 18122063092560943369 13692114 37 18199447914549589007 14681490 219 18121498217833997111 14866123 147 18410572864782139389 15400415 2 17977946787119091252 15419008 47 17679004140519995063 15483637 11 18409165519673453813 16993438 75 18335426742740038305 20028762 73 17767114311859052262 20775438 99 17984694528732874111 21133410 62 17971174951839650437 21133410 90 17489585710235356249 21197605 99 18340208496648869853 21344244 78 18046878723413162874 21478907 32 18337389456119568740 21623969 137 18190754019921684001 338550 245 18260839188862238373 38695281 34 18120654622176016265 59520647 119 18408038491066120157 653340 110 18340200894646725656 > 470.43 14.65 7.03 0.8 3.27 1.48 -0.07 2.14 -1.22 -15.5 0.14 -0.34 -0.15 -1.04 > 906.59 > 287.3 > 2 5 10 $$$$