49778325 -OEChem-04242404303D 51 53 0 1 0 0 0 0 0999 V2000 6.1181 1.1890 -1.3425 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3753 3.2269 -0.1581 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6510 -0.8830 0.7369 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5512 0.3016 0.0489 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4991 1.3574 0.0840 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 0.8126 0.6509 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1987 0.3551 2.5220 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2619 1.0872 -0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8883 -0.3211 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7785 1.1535 -0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4896 1.4067 -1.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9365 2.2092 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5717 -0.6461 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8932 -1.2812 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 -1.9313 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5815 -2.5666 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2648 -2.8916 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2358 0.7538 1.0872 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5751 -0.4515 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1731 0.1511 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 1.4848 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 1.6327 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 2.8020 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4137 -0.3278 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0209 -1.6908 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6981 -1.4434 -1.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3052 -2.8065 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1439 -2.6828 -1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3825 0.9846 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0891 0.4614 -1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0533 2.1539 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5472 0.5670 -2.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4389 1.6781 -1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9521 2.2659 -2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8856 2.3851 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4259 2.0010 1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3283 3.1702 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9378 -1.1133 -0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2710 -2.2681 0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3631 -3.3153 0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7816 1.2289 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0237 -3.8929 1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0849 1.4468 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0438 2.1476 -0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7944 3.5154 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3505 -1.8162 1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1058 -0.0305 2.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0741 1.1891 3.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3495 -1.3638 -2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8704 -3.7707 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3644 -3.5514 -1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 20 2 0 0 0 0 4 13 1 0 0 0 0 4 20 1 0 0 0 0 4 41 1 0 0 0 0 5 20 1 0 0 0 0 5 22 1 0 0 0 0 5 44 1 0 0 0 0 6 21 1 0 0 0 0 6 22 2 0 0 0 0 7 18 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 40 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 19 24 1 0 0 0 0 19 25 2 0 0 0 0 21 23 2 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 49778325 > 0.8 > 1 74 162 89 157 178 64 61 212 183 35 144 189 105 36 97 26 128 85 205 167 176 180 59 161 168 5 182 43 120 169 111 27 186 113 140 104 134 185 99 127 148 138 199 70 72 62 78 100 142 124 34 54 96 108 76 203 79 136 15 149 133 51 129 22 60 106 110 159 184 92 95 118 87 47 56 181 116 165 46 125 115 65 71 191 122 84 163 82 83 126 208 137 204 135 155 25 164 117 53 170 194 158 141 103 202 4 143 114 196 132 75 197 69 24 201 13 49 98 195 193 57 94 207 171 150 174 20 112 123 152 175 179 29 147 101 33 12 151 50 172 102 213 77 91 41 156 7 192 58 160 107 211 11 86 3 139 200 206 131 190 166 48 80 198 146 38 130 45 21 73 154 109 28 23 90 30 88 10 40 188 177 6 173 210 119 44 153 145 187 8 39 121 37 18 52 16 42 14 32 81 93 9 66 19 68 63 2 67 209 55 17 31 > 38 1 -0.18 13 0.12 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.59 19 -0.14 2 -0.08 20 0.69 21 0.05 22 0.44 23 -0.11 24 0.18 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.37 42 0.15 44 0.37 45 0.15 46 0.15 47 0.36 48 0.36 49 0.15 5 -0.49 50 0.15 51 0.15 6 -0.57 7 -0.99 8 0.14 9 -0.14 > 7 > 9 1 3 acceptor 1 4 donor 1 5 donor 1 7 cation 1 7 donor 4 8 10 11 12 hydrophobe 5 2 6 21 22 23 rings 6 19 24 25 26 27 28 rings 6 9 13 14 15 16 17 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 02F78E9500000001 > 95.2835 > 45.72 > 10864689 126 18338799996621834078 11796584 16 18335131012012641112 12422481 6 16917064408761483980 12616971 3 15051739724188560025 131258 43 17774179958959540820 13533116 47 17703509977963454354 13782708 43 18200592635467879031 13914758 101 16773798044411077537 14347332 77 18337949112687986659 14904525 67 13912590646576529119 14931854 50 18263663800923997478 15183329 4 18409167684231579849 15361156 5 18187091688828846173 15419008 42 18193819484166860047 15510800 12 18059014957083684726 15664445 248 17749395905817180980 15799311 1 18338254716178861117 17349148 13 16630530643422795381 17844677 252 18335985371645370041 19958102 18 18335973161090459189 20567600 75 18412262848165694629 21279426 13 18409726240691621327 22061861 79 18273493464022674607 2215653 11 18342173345323258390 22393880 68 18260542342566418147 23559900 14 18412259554031520385 239999 70 18263077868315238288 25269216 80 17241063096729681811 3004659 81 18114183013067568278 4073 2 18334015037843719737 4144715 1 18263085564896814505 4214541 1 18261666073963305473 4435113 14 18270692964815138599 46194498 28 18041281088309636988 465052 167 17988650688039727918 508706 21 18186801413554420987 5207 123 18341896251593192476 531348 171 17704068453025462645 59755656 215 18335697209478218015 6698420 124 18270966744460583905 6823239 73 18410852153478325474 9995097 60 18411978074891626619 > 556.15 18.96 3.58 1.41 6.78 0.44 -0.07 5.6 -5.48 -0.43 -0.12 -1.46 -0.04 2.67 > 1166.881 > 317.1 > 2 5 10 $$$$