69089966 -OEChem-04242408493D 63 66 0 0 0 0 0 0 0999 V2000 3.8853 -0.2232 -1.9240 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3772 1.2884 2.1621 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6550 -1.4836 -1.8863 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7810 -0.9598 -0.1735 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5591 1.0940 -0.1377 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5797 -2.4614 -0.0319 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8180 1.2758 -0.1218 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9465 -2.8006 1.7061 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5083 3.3733 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4974 2.3580 -0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0756 2.8097 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0439 3.7702 1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5227 4.6630 -1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4556 2.4427 -1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 2.6655 1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1579 1.9313 -1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1002 2.1544 1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5198 1.7873 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2430 -0.1092 -0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3312 -1.3219 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9918 -3.3343 0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1605 -1.5555 1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5834 -2.7649 -0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6469 1.0616 0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3419 -4.6020 1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9992 0.5271 0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9761 -3.9609 -0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 -4.9020 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2013 -0.2369 -0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0659 0.7899 1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4703 -0.7383 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3350 0.2888 1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5372 -0.4753 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5125 -1.7058 -2.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8162 -0.6452 0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5157 2.7661 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2589 2.1895 -1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4334 4.5579 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0768 2.9216 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0659 4.1624 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8134 5.4037 -0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2580 4.4719 -2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5174 5.1242 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8722 1.0938 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9618 2.5409 -2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8341 2.9351 1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3122 1.6479 -2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3577 2.0728 2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1937 1.0921 -1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9080 -0.8965 1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 -2.0319 -1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6324 -5.3118 1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1916 -4.2434 -1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8710 -5.8607 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3469 -0.4714 -1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9300 1.3875 2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1160 0.5338 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1161 -0.7686 -3.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7489 -2.2961 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8458 -2.3032 -3.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7353 -1.1097 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0020 0.4332 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6183 -1.0784 1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 24 2 0 0 0 0 3 31 1 0 0 0 0 3 34 1 0 0 0 0 4 33 1 0 0 0 0 4 35 1 0 0 0 0 5 10 1 0 0 0 0 5 19 1 0 0 0 0 5 44 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 23 1 0 0 0 0 7 18 1 0 0 0 0 7 24 1 0 0 0 0 7 49 1 0 0 0 0 8 21 2 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 15 17 2 0 0 0 0 15 46 1 0 0 0 0 16 18 2 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 21 25 1 0 0 0 0 22 50 1 0 0 0 0 23 27 2 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 25 28 2 0 0 0 0 25 52 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 30 32 2 0 0 0 0 30 56 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 M END > 69089966 > 1 > 1 86 97 205 35 17 12 115 153 161 213 143 206 177 46 85 82 189 212 176 23 44 64 116 125 190 110 222 43 40 200 113 49 129 56 146 174 69 48 81 186 94 179 41 57 203 223 66 103 139 175 36 197 60 193 83 24 96 155 138 220 10 178 182 55 209 91 50 51 20 28 132 114 117 21 111 75 142 133 58 201 19 92 34 145 45 149 185 5 195 121 214 105 135 22 202 120 159 219 39 59 87 140 42 80 13 99 100 211 107 38 77 71 192 141 33 119 127 180 207 95 9 102 171 173 108 123 30 218 216 8 68 104 124 183 7 144 72 198 148 32 11 169 122 136 26 65 151 131 152 90 88 147 204 172 166 54 106 137 150 18 3 191 160 47 199 221 163 109 89 208 52 157 164 181 27 63 126 37 73 101 78 217 170 61 53 134 162 112 128 210 194 74 15 130 167 154 84 156 196 187 76 93 79 4 29 215 6 70 165 25 67 168 188 31 158 14 118 98 62 2 16 184 > 47 1 -0.57 10 0.3 11 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.12 19 0.71 2 -0.57 20 -0.24 21 0.14 22 0.08 23 -0.18 24 0.54 25 -0.11 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 0.08 34 0.28 35 0.28 4 -0.36 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 0.33 7 -0.55 8 -0.57 9 0.14 > 10 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 3 6 8 21 cation 3 9 12 13 hydrophobe 5 6 8 20 21 22 rings 6 11 14 15 16 17 18 rings 6 26 29 30 31 32 33 rings 6 6 21 23 25 27 28 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 041E3AAE00000001 > 122.5642 > 61.016 > 10581848 197 17983256501479905154 10622 236 18269836415460822329 11103572 155 18337114583769109203 11135609 149 18188755180896674908 11146851 88 18260545602705650282 11227150 75 17098038443900635978 12107183 9 18053959346473548097 13008946 335 18055347201105424072 13533116 47 18341336668767914249 13553639 21 18188780440022187603 1361 2 18410577297072487610 14347332 77 18410294671203453145 14675020 138 18270109258002252344 15001296 14 18341894146974919263 15250474 111 18201433705658911023 15351339 4 17839726398928284183 17134984 74 18337679718699749899 17138139 8 17557416879943369412 19301679 30 18408887317889564969 19315092 285 18272931605218248352 20775530 9 17973173829212766298 21133410 52 18339629076583383342 23569914 152 17540778769940232173 345986 75 18059014977999261184 397830 11 11527941297146998669 4073 2 18124036990641766777 4435113 14 17603862265640730349 5309563 4 18265336097763536920 7808743 9 9980405575467079312 9555976 147 17559120861348314865 > 676.88 18.27 6.42 1.8 40.93 3.36 -0.42 6.83 1.98 -14.49 0.23 0.98 0.23 -3.14 > 1467.732 > 369 > 2 5 10 $$$$