60167869 -OEChem-05062417403D 56 59 0 0 0 0 0 0 0999 V2000 0.9837 3.1821 -0.6642 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0700 1.0982 -0.5471 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7646 0.7380 1.1279 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6966 -0.1786 0.7917 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4308 -1.8430 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4475 -2.0492 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1872 -0.9859 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7855 -2.5999 2.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0101 -2.2196 0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6496 -3.3410 -0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9968 0.3568 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1288 -1.2144 -1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5913 -3.5696 -1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1528 2.7844 -1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9177 2.3512 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3309 -2.5063 -1.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0346 2.0125 -1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5603 2.0020 1.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6418 2.8623 0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2556 0.5680 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2476 0.7137 -1.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9320 2.5890 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3582 -0.0084 -1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0425 1.8669 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4080 -0.1811 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3915 2.4653 2.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3683 -1.5675 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5855 0.4604 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4915 -2.2603 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6204 -1.5258 0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3701 -0.7886 1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7693 -3.6860 2.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -2.3580 3.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7849 -2.3209 2.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0951 -3.2970 0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 -1.7122 -0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7276 -1.9277 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0863 -4.1864 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7139 -0.3970 -1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7378 2.2335 -2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2028 3.6870 -2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7487 -4.5754 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0640 -2.6844 -2.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7548 4.0519 -0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5038 3.8724 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5588 0.2531 -2.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7792 3.5999 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4992 -1.0064 -1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7011 2.3454 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9995 3.3271 2.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0684 1.6745 3.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7526 2.7476 3.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4760 -2.1441 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7159 1.5356 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4817 -3.3404 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5220 -2.0186 1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 44 1 0 0 0 0 2 11 1 0 0 0 0 2 15 2 0 0 0 0 3 11 2 0 0 0 0 3 18 1 0 0 0 0 4 28 1 0 0 0 0 4 30 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 13 16 2 0 0 0 0 13 42 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 16 43 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 45 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 50 1 0 0 0 0 26 51 1 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 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 60167869 > 0.8 > 1 36 18 144 73 87 45 191 125 193 39 94 182 214 62 92 83 3 208 217 200 220 23 190 6 116 128 93 101 88 183 161 126 96 97 124 69 179 175 145 75 54 192 31 66 216 107 207 65 56 150 153 177 111 146 49 24 133 71 17 106 109 199 120 41 137 165 221 112 212 139 178 162 47 89 136 108 168 155 82 130 63 67 100 154 68 185 32 76 204 38 189 195 10 174 132 210 164 156 131 4 196 14 34 95 78 119 26 180 104 134 213 176 197 22 102 53 215 147 84 2 64 140 142 60 57 157 91 198 184 99 127 187 11 173 19 135 163 105 113 158 61 52 194 90 12 181 9 115 129 51 7 43 103 85 118 8 152 211 149 58 201 42 44 203 5 81 86 122 160 186 121 117 21 169 151 15 209 37 79 35 202 172 74 20 59 159 110 70 167 13 77 114 222 33 141 188 205 219 28 171 206 123 30 170 148 48 138 166 40 218 80 16 29 27 55 46 98 143 50 25 72 > 39 1 -0.87 10 -0.15 11 0.62 12 -0.15 13 -0.15 14 0.51 15 0.41 16 -0.15 17 -0.14 18 0.17 19 -0.15 2 -0.62 21 -0.15 22 -0.15 23 -0.15 24 -0.15 26 0.14 27 -0.15 28 0.16 29 -0.15 3 -0.62 30 0.16 38 0.15 39 0.15 4 -0.62 42 0.15 43 0.15 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.14 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.14 > 6 > 9 1 1 donor 1 4 acceptor 3 1 2 15 cation 3 2 3 11 cation 3 5 8 9 hydrophobe 6 17 20 21 22 23 24 rings 6 2 3 11 15 18 19 rings 6 4 25 27 28 29 30 rings 6 6 7 10 12 13 16 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 039616BD00000001 > 103.4457 > 45.813 > 10169797 241 18335708238865116050 10316853 100 17895202163982250459 10483366 6 18045245927687862132 10864689 126 18187645748580370563 10928967 22 17970916557273233779 114674 6 18333731333752732018 11513181 2 17834412476326729270 117089 54 17911535193921744759 12035758 1 18198318776986446568 12596602 18 17202486770155468419 12778500 126 17632028472252569025 12892183 10 18201999945510444629 12925494 130 18267583499700081577 13402501 40 18260548943714841594 13533116 47 18343871026264186125 1361 2 18337393846257387427 13989917 61 18120385499937095483 14251740 57 18410863191639279887 14363568 33 18131065983973601134 14681488 357 18410581656243045487 14863182 85 18337673143553667676 14950920 106 17846789472999321451 16067690 210 17203067230933208217 17809404 112 17605809478873705773 17909252 39 18270409295452939402 1813 80 17240482537705720413 18608769 82 18408890667341245302 1979834 28 18339080513820045201 20028762 73 18123182678274835311 20578428 11 15648479937964558461 20775530 9 18337669702936119119 21133410 38 17915458522509326071 21197605 99 18048037668703363371 23559900 14 18336267856187354205 238918 7 18267011937925216722 25222932 49 17531791580152191160 3117164 225 18269848519285986329 3737641 26 18412826863007345565 3886686 26 18054240825966368793 437795 51 18202005448001484452 5776283 40 18194139606077321956 58260988 521 18339346536422511392 6287921 2 18341890830991017854 6371380 46 17764583218780920773 6823239 73 18338795598479565434 86090 222 18113624520884395899 > 597.46 12.76 4.66 1.98 20.8 0.24 0.55 5.87 3.36 -4.74 -0.02 -2.38 -0.13 3.61 > 1306.759 > 320.7 > 2 5 10 $$$$