68741070 -OEChem-03282417423D 72 75 0 1 0 0 0 0 0999 V2000 5.9133 0.3748 -1.8778 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2659 -3.9572 -0.4323 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9512 0.1141 -0.6605 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 -0.8818 -0.3851 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0308 -0.5543 0.1453 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7303 -2.2843 1.1048 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 0.2325 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2155 -0.4372 -1.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6981 0.2733 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1758 -1.4660 -1.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9739 1.0481 0.3983 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2875 0.4823 -0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6963 2.5564 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0405 -1.3916 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4412 0.6838 0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2245 3.1959 1.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2219 -2.7410 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3637 1.5298 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8725 -0.4979 0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5020 -3.2647 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5467 -2.4347 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2613 -1.0991 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7174 1.1942 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2263 -0.8337 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1006 -2.0266 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0952 -0.4995 0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0878 -2.6906 1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1488 0.0123 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8946 -2.9516 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1130 0.1328 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0955 1.6377 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9252 2.2952 0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2494 2.3726 -1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9089 3.6879 0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2330 3.7652 -1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0629 4.4229 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4832 -0.6443 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5088 1.1181 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7299 0.4079 -2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9108 -0.8876 -2.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2174 0.2867 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4113 1.1931 -0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6446 -1.8064 -2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6809 -2.3289 -0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5656 0.5891 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6186 2.7503 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0984 3.0858 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8047 2.7055 2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3147 3.1545 1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9340 4.2511 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5821 -3.4099 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0709 2.4461 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1643 -1.1676 1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6650 -4.3223 -0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0204 -0.3762 0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4355 1.8499 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5621 -1.7543 1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1010 -2.4077 0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8859 -2.3095 -0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3209 -0.2117 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0955 -0.1086 0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1603 -3.7795 1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2937 -2.4283 2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2027 -0.2497 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9068 -0.1762 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1217 -0.2354 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3743 -1.4995 1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5874 1.7334 1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5969 1.8716 -1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5546 4.2000 1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5738 4.3376 -1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0499 5.5072 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 29 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 14 2 0 0 0 0 5 22 1 0 0 0 0 6 27 1 0 0 0 0 6 29 1 0 0 0 0 6 67 1 0 0 0 0 7 9 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 10 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 45 1 0 0 0 0 13 16 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 20 2 0 0 0 0 17 51 1 0 0 0 0 18 23 1 0 0 0 0 18 52 1 0 0 0 0 19 24 2 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 21 22 2 0 0 0 0 21 29 1 0 0 0 0 22 55 1 0 0 0 0 23 28 2 0 0 0 0 23 56 1 0 0 0 0 24 28 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 30 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 30 31 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 68 1 0 0 0 0 33 35 2 0 0 0 0 33 69 1 0 0 0 0 34 36 2 0 0 0 0 34 70 1 0 0 0 0 35 36 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 M END > 68741070 > 1.4 > 1 39 71 51 45 170 101 140 161 146 87 164 155 165 148 62 53 107 70 129 119 189 128 184 187 98 69 177 8 77 83 126 176 133 192 172 104 186 115 100 169 37 179 152 30 38 122 56 160 171 79 86 121 75 157 173 141 162 95 190 163 3 117 46 130 181 112 167 99 36 159 134 31 61 143 109 17 174 153 166 68 78 57 191 89 188 103 156 114 12 60 96 24 125 32 123 149 183 88 22 178 42 144 124 41 185 72 90 9 54 168 26 94 74 93 132 145 135 127 97 106 137 15 25 151 49 147 52 175 50 180 2 182 108 27 82 47 16 158 138 102 44 65 136 5 85 10 91 116 66 92 34 67 48 63 154 120 142 105 58 55 150 6 76 81 59 84 139 40 131 23 73 110 118 13 7 21 64 113 4 33 29 11 14 28 19 111 18 20 35 80 43 > 46 1 -0.57 10 0.37 11 0.2 12 0.57 14 0.41 15 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 0.16 23 -0.15 24 -0.15 27 0.3 28 -0.15 29 0.54 3 -0.66 30 0.14 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.84 5 -0.62 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.73 64 0.15 67 0.37 68 0.15 69 0.15 7 0.3 70 0.15 71 0.15 72 0.15 8 0.3 9 0.37 > 13.2 > 9 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 6 donor 3 4 5 14 cation 6 15 18 19 23 24 28 rings 6 3 4 7 8 9 10 rings 6 31 32 33 34 35 36 rings 6 5 14 17 20 21 22 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0418E7CE00000001 > 101.4116 > 45.671 > 10076449 9 12396291578096665294 10280341 67 18334854962682652605 10533779 1 18188486858376181165 10625338 131 18410849962660181481 11181472 205 18186245039580292078 11477941 20 15410900644195939883 12728209 37 16371007438442366961 12838862 33 16988561317011218366 12888983 3 18200586012375569353 14040221 8 18335146427826984548 14294032 229 17822005372755460717 15145343 4 18343861134612365961 15289351 153 18336255812787891291 15538507 64 18339359660930425401 15604295 49 18339078314834355961 16992752 21 9727631722043995939 20982279 24 13696134156240034592 21772524 286 18261110738623670093 21781055 127 17749402451247054614 21792965 68 18343022168416381037 23576562 1 11959728278596153675 3918712 181 18342174419835930577 3991529 202 17896590696781408538 4353968 344 18271518811019858479 437795 150 12967121753709871245 437795 83 17775573014247686289 44802255 64 17846499241160028951 54039377 194 9439398030562348579 6201320 215 18410292493865413537 6289498 60 18335712641238327153 636775 72 18410013248140409053 636775 8 9079117765095865691 > 709.2 39.17 4.96 1.25 11.04 1.66 -0.15 33.78 5.74 -15.19 0.37 0.78 0.16 2.51 > 1499.756 > 393.6 > 2 5 10 $$$$