59294720 -OEChem-04262402303D 52 52 0 1 0 0 0 0 0999 V2000 -4.3382 -1.5639 0.0215 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5334 -0.6537 0.6663 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7185 -1.8512 -1.3541 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0419 -2.6438 0.9498 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5432 2.0532 -0.1006 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8481 1.1995 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 -0.5977 -0.8257 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1343 0.1664 -1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6427 -1.2496 0.5804 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4902 3.0663 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6952 1.1365 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6846 2.8712 -1.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6238 -1.6045 -1.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0438 -1.8553 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5842 -2.3191 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7194 3.9972 1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5647 1.1011 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9467 0.3420 1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1832 -0.8555 0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6855 0.2715 -1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0676 -0.4877 1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9369 -0.5229 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7096 1.8791 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7990 0.6947 1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2627 0.1518 -0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1796 0.6678 -1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3076 -0.5505 -1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5311 -0.4631 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 3.6905 1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5227 2.5278 2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5890 3.4907 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 2.2375 -2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1617 3.5474 -1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8373 -2.3652 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5932 -2.1093 -1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 -1.0923 -2.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0756 -2.2592 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2232 -2.7050 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6882 -2.6805 1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5702 -1.9217 0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 -3.1844 0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 3.4422 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7404 4.6637 0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6753 4.6290 2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4179 1.6995 -2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2895 0.3508 1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3179 -0.5395 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0065 0.0317 1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1230 -1.3125 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3529 0.2648 -1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2468 -1.0916 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4061 -1.1047 0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 22 1 0 0 0 0 2 52 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 28 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 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 18 21 2 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 M END > 59294720 > 1 > 1 216 164 75 148 209 26 224 208 232 79 199 101 242 223 187 102 92 210 58 184 204 40 88 68 127 155 239 2 207 177 217 65 140 63 158 45 228 193 95 205 17 154 161 160 221 15 69 117 180 16 202 185 112 113 56 52 135 28 103 212 54 190 149 34 126 97 110 61 233 105 90 123 81 137 115 175 133 107 59 191 74 30 153 85 131 43 23 94 111 32 139 62 44 195 142 151 78 229 89 114 141 136 96 108 25 152 53 39 132 157 196 19 145 182 47 55 188 122 144 7 222 99 194 243 226 41 214 11 192 186 46 22 128 51 104 84 201 189 12 167 100 203 138 98 170 124 5 198 14 225 66 130 37 213 67 118 8 169 87 129 24 106 120 13 237 227 77 31 231 36 172 134 10 119 218 50 76 83 206 197 80 234 171 143 241 86 4 147 150 166 116 183 9 121 162 181 176 165 70 73 159 60 38 146 173 48 179 219 125 72 178 18 93 42 168 64 220 33 163 238 49 215 174 20 230 91 109 35 235 57 6 29 240 156 27 21 211 200 3 71 82 236 > 16 1 1.49 11 -0.14 17 -0.15 18 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.01 3 -0.65 4 -0.65 45 0.15 46 0.15 5 0.14 50 0.15 51 0.15 52 0.5 > 8 > 10 1 12 hydrophobe 1 13 hydrophobe 1 15 hydrophobe 1 16 hydrophobe 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 11 17 18 20 21 22 rings > 22 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 0388C40000000001 > 50.3441 > 50.805 > 10447042 23 18114176441641524590 11265709 11 18411420600631202176 12166972 35 17530685394884007334 12363563 72 18410862048877220742 12553582 1 18264228970510158698 12788726 201 18268165174740131585 12824470 246 18261959557003891916 12892183 10 16343430513816802542 13083527 12 18410569600823753036 13533116 47 18124319569873523731 13583140 156 15482379868234626859 13631057 29 18335979771408923082 13955234 65 17905054994873624137 14178342 30 18051698746334266590 14251751 18 18113052761520675962 14341114 328 15195277655865030794 14787075 74 18408321112498035098 14790565 3 17398660208554368597 15342168 16 9799695891650272635 15352361 1 18334010584116107986 17349148 13 17386010499655025170 17980427 23 12535335823293405505 1813 80 18202288004365298639 200 152 18186801348960716522 20567600 70 18336264660499817666 20645477 70 18266745873196328671 20832881 197 18335423469843154793 21250096 35 18410573985304756811 21452121 199 18412263969142128740 23557571 272 18340483353413338834 23559900 14 18042116734236723789 314173 41 18409739481664591775 314173 85 18202005399764742247 3421961 26 18338796839646083729 394222 165 16555375892828709369 463206 1 18334857255140484939 5486654 36 18334586741473253403 57527585 103 16953130554879500578 6443956 14 18412269466705315057 > 438.99 10.63 3.75 1.52 3.27 3.26 -0.43 -11.62 1.02 -1.16 0.94 0.36 0.04 -0.28 > 861.99 > 267 > 2 5 10 $$$$