60158811 -OEChem-04182401573D 57 59 0 1 0 0 0 0 0999 V2000 -3.9533 -0.4137 -1.2158 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7697 0.3578 -0.2990 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5602 -1.4822 -1.9893 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6949 -0.0493 2.9029 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2923 -1.4559 2.0047 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5707 -1.0217 -0.4166 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.4894 1.7974 -0.8814 N 0 0 1 0 0 0 0 0 0 0 0 0 2.6816 2.3624 0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0526 3.4670 0.9241 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3264 3.1322 1.0975 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8109 -0.2122 0.5740 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9143 1.3052 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6390 1.9852 -1.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1954 0.6989 -2.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7902 3.0799 -0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6996 -1.9731 -1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3698 -0.6606 1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 2.8938 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6587 -3.2673 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6480 2.1831 -0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0166 1.8302 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5354 -3.8243 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1293 -0.3902 4.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0545 0.3253 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8788 -0.4521 1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2681 -0.2888 -1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -1.8434 0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3061 -1.6803 -1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1302 -2.4577 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1713 -3.9456 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7509 -0.4970 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9070 1.6823 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2613 1.7229 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3222 2.5835 -2.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4347 2.5621 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4312 0.1474 -2.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9857 0.9546 -3.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3394 3.7666 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6964 3.5890 -1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1042 -2.1731 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 -1.5474 -1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6002 -3.7881 -0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7242 1.5989 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5946 2.1601 0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4805 2.2946 -0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5694 -4.7707 0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4304 -3.3494 -0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 0.1621 4.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9974 -1.4619 4.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1749 -0.1004 4.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 0.0156 1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4049 0.3049 -2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7761 -2.4383 1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4711 -2.1472 -2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1668 -4.3375 -0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8326 -4.2720 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -4.3900 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 4 17 1 0 0 0 0 4 23 1 0 0 0 0 5 17 2 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 18 20 2 0 0 0 0 19 22 2 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > 60158811 > 1.2 > 1 168 47 88 173 92 164 119 40 202 205 109 32 152 79 17 155 125 166 74 161 196 67 105 70 187 203 39 130 176 156 133 145 106 162 210 120 91 163 193 213 192 99 59 8 81 4 44 98 198 9 29 94 34 171 90 149 181 55 211 84 159 208 185 140 75 46 104 83 96 212 154 153 172 101 15 87 183 18 52 111 64 6 190 60 25 177 132 116 122 82 37 61 138 11 135 188 114 184 31 165 21 215 16 170 207 77 169 10 121 85 49 123 7 139 28 43 194 5 27 157 33 182 56 14 124 151 41 112 144 86 200 19 137 100 22 38 113 69 180 129 2 160 186 115 58 136 209 65 158 80 72 89 148 63 178 78 23 191 131 146 97 167 150 142 103 54 128 35 179 66 68 174 199 13 62 24 73 143 95 206 45 93 36 48 108 118 102 117 50 30 53 107 3 12 110 195 26 201 197 76 57 127 42 175 20 51 134 141 204 71 189 126 214 147 > 38 1 1.33 10 -0.42 11 0.42 12 0.27 13 0.27 14 0.11 15 0.45 16 0.49 17 0.66 18 0.05 19 -0.29 2 -0.65 20 -0.3 21 0.4 22 -0.3 23 0.28 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.14 3 -0.65 30 0.14 4 -0.43 42 0.15 43 0.15 46 0.15 47 0.15 5 -0.57 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.85 7 -0.81 8 0.31 9 -0.23 > 9.2 > 8 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 5 acceptor 1 7 cation 5 8 9 10 18 20 rings 6 24 25 26 27 28 29 rings 7 1 6 7 11 12 13 14 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0395F35B00000001 > 62.7999 > 40.615 > 10764073 3 17756743778574270769 107951 10 17313662634151868253 10816530 90 17611714862266060829 10928967 22 18199203818874307126 12156800 1 15888746124935288646 12553582 1 18340497716037132110 12596599 1 18201167662536721818 12596602 18 16916784162562241624 13122387 1 18411135827589230118 14114207 22 14500572884858524002 14251757 17 18263906852162779205 14279260 333 17174915129280065562 17349148 13 17632579370169087503 17809404 112 18339628015097901946 17974551 9 14977739138385620972 19315092 285 17273109479617258340 19930381 70 18338223861065495095 20764821 26 17980492157021858222 20775438 99 17837732932712697271 3027735 51 17908416961643370661 354706 35 18265037202114826550 404807 14 17985554338505093047 4403749 210 17403141169704813544 463206 1 18337668749648642436 57527585 103 17175778270600668674 6433294 58 18410845590931710388 > 572.85 9.74 4.8 2.59 5.84 0.32 -2.8 4.55 2.81 2.93 0.54 -3.29 0.48 1.15 > 1179.207 > 329.8 > 2 5 10 $$$$