56292204 -OEChem-04232408153D 53 54 0 1 0 0 0 0 0999 V2000 -5.7654 -0.1494 -2.7044 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1012 -0.9301 1.7960 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 -0.5476 1.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2571 -1.3425 0.1063 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7189 0.3564 -0.0432 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7102 -0.5382 -0.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6047 -0.7651 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5728 0.3147 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0722 -2.1423 0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2097 -0.0226 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6929 -2.3974 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8785 -0.4754 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5837 -1.6277 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0008 0.8049 0.4506 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0253 1.0013 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8234 2.0560 1.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6289 -0.8457 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2383 -0.2513 -1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6364 2.1809 -1.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8821 0.1765 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8901 0.4149 -1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0154 0.6484 1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0315 1.1252 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1569 1.3589 1.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1649 1.5973 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7978 -0.7684 -1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9109 1.2860 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 0.4305 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9956 -2.2350 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7703 -2.9221 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4942 0.7599 -0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2790 0.0177 -1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7791 -2.4705 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3371 -3.3689 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3913 0.0151 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 -1.4229 -1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8454 -2.6838 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3896 0.7304 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9920 1.2466 -0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2858 2.8476 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2350 1.8252 2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7905 2.4487 1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5174 -1.1037 -0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0437 -0.0925 -2.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3346 -0.5198 -2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3742 2.3047 -2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6161 3.1244 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6618 2.0375 -2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6805 -0.8593 -1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 0.5107 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8262 1.3199 -1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2623 1.7271 2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0536 2.1505 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 12 2 0 0 0 0 3 17 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 38 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 6 49 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 M END > 56292204 > 1 > 2 82 106 161 135 147 177 29 172 98 116 202 72 15 150 60 165 195 166 91 85 141 30 184 124 90 120 198 139 64 136 80 148 187 48 190 138 128 31 25 183 109 188 63 104 149 78 169 146 74 208 129 156 151 110 140 39 59 154 111 157 127 68 142 13 117 179 207 126 88 52 167 153 159 70 174 105 41 45 158 206 212 18 131 28 37 137 123 119 180 144 185 76 57 71 97 210 118 26 67 175 170 155 162 33 75 95 35 49 61 19 87 108 69 94 77 213 62 114 73 203 194 50 24 199 38 66 9 22 152 11 56 65 171 193 83 200 44 160 79 122 176 89 34 115 173 40 53 211 133 101 96 5 27 93 32 197 21 107 209 113 20 92 6 43 100 36 182 168 1 47 196 191 134 55 178 102 112 58 121 103 42 23 130 99 10 81 201 16 8 46 143 14 163 51 7 186 192 205 86 84 214 164 204 17 181 145 125 54 132 189 4 3 12 > 25 1 -0.18 10 0.27 11 0.27 12 0.57 13 0.33 14 0.3 17 0.57 2 -0.57 20 0.12 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.57 38 0.37 4 -0.81 49 0.37 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.55 7 0.06 > 9.2 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 3 15 18 19 hydrophobe 6 20 21 22 23 24 25 rings 6 4 7 8 9 10 11 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 035AF36C00000002 > 51.5447 > 40.595 > 10 15 16588024614899070941 10066227 49 14620526584118759324 10554248 39 18338785728756035102 10670039 82 16630253510689624867 10906281 52 18409456877100971675 11386260 185 16845576461507295160 11991303 11 14835828634306431077 12236239 1 17846208918207367455 12596602 18 17167861950405813761 13668630 136 12463578365759574316 14251764 18 18113898282205142379 14931854 50 17632576016126936953 15021287 119 8142080975247119683 15183329 4 16415484822178381910 15326921 28 12542346223765544247 1577012 14 18272365356893122603 17780758 139 13767926819799760933 18335252 114 18343582928516535364 190975 80 11819279983689562382 2026 5 12463581646593031852 20526848 3 18410015437555468912 21033648 144 18335977598208414079 21033650 10 16486706779427666795 21298829 104 18342462504635447281 21521239 73 14189579633109636142 21585482 111 18265618671973281365 21637258 2 9439403518924222475 22224240 67 16370445570504089867 22288116 15 17632572803697024087 23081809 10 18201709635711847807 23559900 14 13110665181962876223 2748736 6 18340759429357857968 2838139 119 18131070441442915241 312425 54 13551465947626544573 328310 630 18410573998590520501 3383291 50 9943805590510868812 34797466 226 14764050311894854707 3663271 9 13912319079751570740 397830 11 16732991946014011563 406291 66 10807394979157523740 4073 2 18334298656774872651 4169191 19 18187082853997001909 4340502 62 15719390638337432346 445580 160 14907892817271927613 445580 37 18059856194836424175 504579 68 15985106284374088323 504843 32 18334293219019533127 5104073 3 12757447028948561207 543368 44 18272929411169921833 5718773 13 10735888244412329228 5758199 1 18411419509973071067 59682541 52 16558758893118778606 59755656 215 15985109591567556460 6328613 192 18410296951487948868 6438161 24 10663815256662862653 9689198 14 17676497163634263076 > 489.68 23.99 2.04 1.7 2.24 0.17 0.69 -15.69 6.55 1.33 -0.21 -0.75 -0.28 -1.55 > 991.049 > 285.6 > 2 5 10 $$$$