71210820 -OEChem-04262404193D 56 59 0 1 0 0 0 0 0999 V2000 -7.7443 2.9380 0.5192 F 0 0 0 0 0 0 0 0 0 0 0 0 9.0737 0.3262 1.0141 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6505 -0.7298 0.6787 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7619 -0.4607 -0.1708 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8482 1.3289 -1.3701 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4009 -1.1503 -0.5492 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3995 -2.5894 -0.1323 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3755 -1.4826 -0.5126 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6550 -2.0675 -1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1013 -1.9771 0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9644 0.6924 -0.4802 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6308 0.1883 -1.0182 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5772 -0.9287 -1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 -0.6483 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6588 1.5900 -1.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0626 -3.5520 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9573 2.1157 -0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6511 0.1101 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6911 0.1577 0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7138 1.0054 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0802 -0.1986 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6764 1.0646 -0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7805 1.1212 1.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0659 1.1777 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8000 -1.2279 0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7565 2.0339 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8114 2.0595 1.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7798 0.1533 0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1482 -1.0500 1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 -3.1683 -1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9109 -0.8090 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2003 -2.6620 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4420 -2.7110 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3173 -1.3936 1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4456 -2.8021 0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7890 1.2593 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7998 -0.4055 -1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5742 -1.3288 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1955 -0.4562 -2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6284 -0.0241 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4713 -1.4887 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8908 1.0097 -2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0347 2.4380 -1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2150 -1.6962 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4785 -3.0341 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3230 -4.2694 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8529 -4.1463 0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7375 2.8899 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5640 2.5697 -1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4223 1.0544 -1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 1.0036 -1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0460 1.1501 2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5722 2.1101 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3145 -2.1687 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8769 2.8116 2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7055 -1.8483 1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 28 1 0 0 0 0 3 8 1 0 0 0 0 3 19 1 0 0 0 0 4 11 1 0 0 0 0 4 21 1 0 0 0 0 5 12 1 0 0 0 0 5 51 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 13 18 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 50 1 0 0 0 0 23 27 2 0 0 0 0 23 52 1 0 0 0 0 24 28 2 0 0 0 0 24 53 1 0 0 0 0 25 29 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 56 1 0 0 0 0 M END > 71210820 > 1.2 > 2 9 126 92 157 17 74 104 132 61 143 65 133 110 60 83 13 63 21 37 34 170 113 185 40 5 205 112 145 181 190 207 54 175 186 36 76 86 39 164 26 150 115 33 135 213 225 6 134 10 107 127 1 202 96 88 48 16 87 137 111 209 119 72 149 59 183 219 108 199 159 94 27 153 226 53 102 193 44 155 224 12 204 15 212 161 131 151 97 217 194 67 121 174 178 41 77 139 71 114 55 38 103 158 142 80 46 95 206 197 75 201 167 162 29 120 82 31 73 81 191 168 173 32 125 51 166 4 184 57 42 66 148 223 222 85 171 187 182 58 179 154 208 176 23 93 8 62 50 138 117 78 128 163 19 99 22 196 122 124 49 18 64 218 43 188 25 152 98 214 106 52 7 146 210 90 79 35 172 68 140 47 129 189 130 211 28 144 220 118 11 200 105 136 24 169 101 160 91 3 165 116 192 69 156 20 30 216 100 109 147 14 56 221 70 45 84 89 180 195 141 215 123 177 198 203 > 33 1 -0.19 10 0.27 11 0.28 12 0.28 13 0.14 14 0.27 17 0.14 18 -0.14 19 0.08 2 -0.19 20 -0.14 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 -0.15 28 0.19 29 -0.15 3 -0.36 4 -0.36 44 0.36 5 -0.68 50 0.15 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.9 8 0.28 > 7.6 > 11 1 16 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 cation 1 6 donor 6 18 19 22 23 26 27 rings 6 20 21 24 25 28 29 rings 6 3 8 9 13 18 19 rings 6 4 11 15 17 20 21 rings > 29 > 3 > 1 > 0 > 0 > 0 > 1 > 1 > 043E974400000002 > 70.6176 > 55.881 > 10429389 143 16845287250681807416 10670039 82 18341604928741645441 10917259 128 17559953216829111576 11315181 36 18340201994305987887 11315621 246 8070024454549680363 11475781 23 17846508006174929484 12107183 9 18260548935267383646 12717326 25 17167582669909744731 13073987 5 18117001193965294886 13167372 99 18410293622993302436 13673619 4 12396305876242831719 13914758 101 18343584044807164046 14251764 18 18409164437463021166 14347424 109 18411133629087811218 14394314 77 18409729526421438833 14428016 545 18334012766375751392 1454969 45 10159699092417641533 14767858 380 11167939165082251938 15021287 119 16805603706660227271 15142383 8 18201999937595041856 15183329 4 18260260880516956614 15439362 3 18269559334621589239 15461852 350 17489584605790346798 1577012 14 18335989752443550692 19302320 297 18261406541690245149 195137 175 18334299807825549268 20105231 36 15791730785483996338 21130935 74 18261951968656796146 21150785 3 10879991363492868188 21298829 104 18411699872484985578 21591340 7 18408319982958449007 21756936 100 18411983568709043531 21774942 28 17774728558377115376 2303208 19 14490188340973112502 23081809 10 18261958560840186766 23424782 7 10881406448169733166 23522609 53 17678199250578712868 23569943 247 17096626765549301866 249057 25 18115031943054787487 2838139 119 18272087232022369581 3178227 256 16443066093590126176 394071 54 18040995103596471562 397830 11 13840556223448896790 4073 2 17532091777682863066 444769 64 17821725044080979458 44555599 121 18336269032745019348 445580 167 10807929380209457922 445580 204 18272932705124968713 44802255 64 16702299062208882853 44880568 143 16128382566532157281 5028188 123 18271530918679657534 5104073 3 18041842947209236146 54039377 194 9511165371175162445 6299153 45 18335701611429533714 6328613 192 18409449228054341776 7226269 152 18343866602236836057 9896288 288 12613023960995994013 99344 41 18342736304342011046 9981440 41 18343310275545802959 999808 66 15791729693828975502 > 559.67 26.24 2.9 1.33 21.92 0.88 0.02 -11.62 -6.42 -5.1 -0.42 -0.74 -0.27 -3.04 > 1200.637 > 310.6 > 2 5 10 $$$$