60191820 -OEChem-04242409323D 90 94 0 1 0 0 0 0 0999 V2000 -4.0093 -4.0933 -0.0812 S 0 0 2 0 0 0 0 0 0 0 0 0 -4.2885 -4.3162 -1.5364 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7597 -0.8857 1.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 -0.6235 -3.9517 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 -3.4497 0.2321 N 0 0 2 0 0 0 0 0 0 0 0 0 2.9728 0.1067 -2.1913 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2125 0.1469 -1.0795 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6421 0.4334 -1.2054 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2050 6.7424 -0.2776 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3393 -2.0615 0.7317 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2724 -1.4726 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3639 -3.7715 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7101 -2.4607 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6774 -1.3255 0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5999 -5.6904 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7862 -0.1892 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3144 -2.1709 -1.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7336 -0.8491 -1.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5305 -1.5818 1.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2335 -5.4563 2.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8296 -6.5981 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4179 -6.3111 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2107 0.3186 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0329 0.6038 -3.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6045 -0.1661 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 0.1004 -2.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8183 -0.4458 -2.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2512 0.8996 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9703 -0.0151 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8233 2.0268 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1285 0.8250 1.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2704 0.3678 0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2727 3.0793 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5782 1.8775 2.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 3.0047 2.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1134 -0.4299 1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7051 1.5201 1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3915 -0.0751 2.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9831 1.8748 2.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8585 4.2347 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8265 1.0773 3.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3518 5.2060 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9500 6.3912 -0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1649 5.6413 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7680 7.9607 -0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9694 -2.1036 1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6530 -4.2175 -1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6111 -4.3726 -0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2266 -1.4920 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5304 -0.2422 0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7629 -2.9369 -2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7606 -2.6323 2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0333 -1.1910 2.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0800 -6.4162 2.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0330 -4.9337 2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3098 -4.8857 2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6448 -7.5687 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7002 -6.1513 1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1067 -6.7885 -0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4568 -7.4025 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4455 -6.0609 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4422 -6.1650 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1018 1.3925 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4780 -0.2092 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8495 0.3071 -4.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9948 1.6995 -3.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7126 0.0627 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6364 -1.2615 -0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4663 -0.9845 -2.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1678 0.5707 -3.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7369 0.4534 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0629 -1.1028 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9242 2.0863 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 -0.0389 2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2778 -1.0389 2.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4809 1.8201 3.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4953 3.8169 2.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5612 -1.3290 0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0695 2.1838 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0485 -0.6957 3.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5490 2.7758 2.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0444 1.3544 4.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0937 6.2133 -2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2401 7.2224 -0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1253 5.9350 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3502 5.3456 -1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8442 4.7595 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0028 7.8386 -1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6846 8.2522 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0681 8.7972 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 3 19 1 0 0 0 0 3 75 1 0 0 0 0 4 27 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 27 1 0 0 0 0 7 16 1 0 0 0 0 7 18 2 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 29 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 46 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 17 2 0 0 0 0 14 19 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 27 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 25 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 26 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 33 2 0 0 0 0 30 73 1 0 0 0 0 31 34 1 0 0 0 0 31 74 1 0 0 0 0 32 36 2 0 0 0 0 32 37 1 0 0 0 0 33 35 1 0 0 0 0 33 40 1 0 0 0 0 34 35 2 0 0 0 0 34 76 1 0 0 0 0 35 77 1 0 0 0 0 36 38 1 0 0 0 0 36 78 1 0 0 0 0 37 39 2 0 0 0 0 37 79 1 0 0 0 0 38 41 2 0 0 0 0 38 80 1 0 0 0 0 39 41 1 0 0 0 0 39 81 1 0 0 0 0 40 42 3 0 0 0 0 41 82 1 0 0 0 0 42 43 1 0 0 0 0 43 83 1 0 0 0 0 43 84 1 0 0 0 0 44 85 1 0 0 0 0 44 86 1 0 0 0 0 44 87 1 0 0 0 0 45 88 1 0 0 0 0 45 89 1 0 0 0 0 45 90 1 0 0 0 0 M END > 60191820 > 1.2 > 21 204 120 104 75 115 152 186 193 197 42 24 215 1 20 168 209 205 160 195 198 166 14 112 131 60 40 159 207 85 182 150 111 101 99 47 167 94 190 15 139 6 103 134 43 10 74 62 96 208 211 161 187 73 50 79 109 108 191 46 127 105 28 17 154 71 171 41 33 192 78 213 153 65 180 214 142 125 212 170 210 95 201 48 194 5 203 158 123 11 2 23 121 141 82 176 114 19 148 140 27 118 147 22 138 163 172 69 133 107 26 144 102 13 202 88 3 4 110 49 89 37 130 117 45 173 156 87 189 177 188 149 164 183 84 83 77 206 59 29 175 184 12 100 116 199 34 70 51 129 38 64 143 151 165 146 72 52 8 16 178 174 80 90 76 9 179 128 98 86 44 39 81 63 157 18 124 35 58 7 145 169 181 106 122 93 91 135 31 68 185 196 30 36 162 25 200 61 54 136 119 97 92 66 132 55 67 155 57 126 32 53 56 137 113 > 51 1 0.37 10 0.41 11 -0.14 12 0.41 13 -0.14 15 0.19 16 0.31 17 -0.15 18 0.4 19 0.28 2 -0.5 23 0.3 24 0.3 25 0.27 26 0.27 27 0.54 29 0.41 3 -0.68 30 -0.15 31 -0.15 32 -0.14 33 0.07 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.07 41 -0.15 42 -0.2 43 0.47 44 0.27 45 0.27 5 -0.6 51 0.15 6 -0.66 7 -0.62 73 0.15 74 0.15 75 0.4 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.81 80 0.15 81 0.15 82 0.15 9 -0.81 > 11.8 > 12 1 3 acceptor 1 3 donor 1 4 acceptor 1 7 acceptor 1 8 cation 1 9 cation 4 15 20 21 22 hydrophobe 5 5 10 11 12 13 rings 6 28 30 31 33 34 35 rings 6 32 36 37 38 39 41 rings 6 6 8 23 24 25 26 rings 6 7 11 13 16 17 18 rings > 45 > 1 > 1 > 0 > 0 > 0 > 1 > 1 > 0396744C00000015 > 150.01 > 60.978 > 10930396 42 18272082850723497394 11136131 41 16828129672473090323 11399510 152 18131068269340035210 11607047 74 17473254380718698129 11828422 8 17403727857773343520 12342043 65 16841117924407490038 13165054 49 18340474639372828073 14068700 675 18117276076499658606 15131766 46 14477245972781862610 15324884 4 17631474314398162932 18393751 57 16485863595659369774 19309040 13 12318918992811379726 21304303 282 18339920407849733431 21639891 77 18191017018455086975 23929065 36 18413387644060402244 3886686 26 18195817271769517222 50009960 94 17406544188199821374 563151 40 13336107877896537422 6695519 79 17909580288755399393 > 887.42 19.36 11.65 3.18 48.57 8.46 -0.55 11.17 11.04 -41.75 -0.14 5.72 0.11 4.01 > 1879.188 > 499.6 > 2 5 10 $$$$