131664 -OEChem-04232417253D 51 54 0 1 0 0 0 0 0999 V2000 -5.8515 -0.0829 2.1483 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9712 -1.1897 2.2325 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6649 1.9085 -0.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9536 -1.1193 -0.1395 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3062 -0.8351 0.5003 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4998 -0.5401 1.1597 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9794 -0.9495 -1.1855 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7929 0.3315 -1.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2511 -0.9467 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9709 -1.0111 0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5198 -1.1089 1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7271 1.5658 -1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4277 2.3545 -1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4171 3.5552 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9168 4.3239 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4017 -1.2781 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5634 -0.8833 -0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 -1.0087 1.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5833 -0.8784 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2831 -0.9386 1.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0622 3.3765 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9051 5.5141 0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7547 -1.8825 -1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1054 -2.0356 -1.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6152 -0.9796 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0545 -1.5848 -0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4308 -1.7238 -1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3382 -1.2672 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8232 -0.6862 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 -1.8318 -1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6146 0.4851 -2.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8782 0.2826 -2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2899 2.6928 -2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3721 1.6545 -0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2271 4.2417 -0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6420 3.2164 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 4.7100 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8016 -0.8344 -1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7256 -1.0640 2.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6208 -0.8266 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0913 -0.9345 2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9936 3.9355 0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2592 2.6505 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8538 2.8310 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7526 5.1872 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0988 6.2087 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8501 6.0651 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 -2.2521 -2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4170 -2.5104 -2.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7989 -2.1883 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4047 -1.3687 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 11 2 0 0 0 0 3 12 2 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 5 16 2 0 0 0 0 5 25 1 0 0 0 0 6 25 1 0 0 0 0 6 29 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 17 2 0 0 0 0 10 11 1 0 0 0 0 10 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 37 1 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 M END > 131664 > 0.8 > 1 106 170 18 152 204 27 73 122 61 96 128 31 177 97 187 87 111 165 54 108 65 162 102 160 14 146 42 142 110 52 151 132 135 83 86 60 158 191 192 59 16 202 17 12 21 186 103 201 208 115 81 145 113 181 50 104 193 174 101 93 15 70 78 148 209 131 164 22 116 112 25 74 38 99 184 129 196 88 11 72 153 117 56 123 168 140 109 149 157 85 173 4 124 24 36 76 134 55 199 195 176 194 19 39 156 82 114 77 58 29 207 125 46 30 133 185 182 203 53 180 171 8 13 7 155 167 139 169 136 198 161 10 143 105 49 127 66 33 89 41 92 141 26 183 9 95 119 62 47 206 20 94 118 51 120 172 44 57 130 126 90 154 3 68 175 84 67 121 64 138 159 80 150 71 2 37 23 137 100 40 69 210 200 107 34 5 190 189 48 75 166 188 63 79 98 43 6 35 28 178 197 91 32 147 163 45 144 179 205 > 32 1 -0.18 10 0.09 11 0.54 12 0.45 13 0.06 16 0.43 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 23 -0.15 24 -0.15 25 0.62 27 -0.15 28 -0.15 29 0.49 3 -0.57 38 0.15 39 0.15 4 -0.48 40 0.15 41 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 6 -0.62 7 0.44 8 0.06 9 -0.14 > 6.4 > 8 1 2 acceptor 1 3 acceptor 1 6 acceptor 3 15 21 22 hydrophobe 5 4 7 9 10 11 rings 6 5 16 23 24 25 26 rings 6 6 25 26 27 28 29 rings 6 9 10 17 18 19 20 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0002025000000001 > 84.0546 > 40.718 > 10940486 97 17772746315243382302 11421498 54 18187641354100671306 11595378 159 18338509729899251210 11646440 116 18259987089073072146 12166972 35 18057304280067422439 12236239 1 18342455975652095934 12293681 4 18188505626122066026 12403259 118 18271820038271282979 12422481 6 18201167537861091219 12633257 1 18260274074730732659 12788726 201 18335428945757742780 13583140 156 17972886040697719799 13590594 115 18410295817347537884 13692114 37 17548407112446254877 14028597 1 17749384820047037096 14117953 113 18271815562836116045 14950920 106 17896620521355389283 14955137 171 18408889567798313134 15238133 3 18114473275041062095 15420108 30 17699281381003197452 17980427 23 17631444729993163461 1813 80 18412541024734427622 19301679 30 18263925436402632978 20600515 1 18130791204254851103 21033648 29 17703214149021885491 21041028 32 18334855017488273660 21133410 38 17122549749967552409 21344244 78 18339348781693082833 21927370 108 17823123563722929536 23845131 108 17547283411373185692 3052486 1 18263932042415021476 345986 75 18115008745772501306 469060 322 18339095795603718521 474 4 17762898066934250461 508180 173 17902749143080629485 513202 73 18194685861055487302 5895379 119 17774461441507528785 6086070 43 18263063549073693159 6438718 38 18193277399433678312 653340 110 18126571115461361713 7471813 234 18335693974935334124 7495541 125 16587742066318205998 9777508 108 17981604866831037308 > 571.99 10.7 4.63 1.93 2.54 11.06 -0.42 -7.33 -4.7 2.68 0.36 0.08 -0.81 -1.55 > 1241.4 > 314.6 > 2 5 10 $$$$