69315060 -OEChem-04192422573D 53 55 0 1 0 0 0 0 0999 V2000 4.9492 -0.5282 2.0918 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4511 -1.8486 -2.1983 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9737 1.0140 0.9495 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1646 2.9205 0.1633 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 1.4669 0.2794 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2232 -1.6594 0.5701 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4639 -0.1137 0.4256 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0586 -2.3895 1.0962 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1811 -0.6801 0.1619 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1362 -0.4672 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6251 2.4706 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5611 -1.0934 0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0444 0.6918 -1.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4799 -1.7199 -2.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1418 0.1543 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8467 -1.3747 0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2357 -0.8182 0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7007 1.8028 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6710 3.6177 0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3031 2.9740 -1.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 0.7169 0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1774 -0.5141 1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7528 -2.0777 1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8382 0.3024 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8344 -0.4756 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7246 0.3536 -1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 -1.2021 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6075 -0.3726 -2.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6038 -1.1505 -1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9580 0.2770 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1138 -0.1816 -1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6346 2.0497 -0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5039 -2.6205 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8813 -2.0548 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5455 -1.2094 1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3235 -0.3447 0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1049 0.4493 -1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8276 1.5939 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8818 0.9332 -2.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5194 -2.0290 -2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3442 -1.5286 -3.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8305 -2.5597 -1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4907 4.3020 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 3.2422 1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 4.2132 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1069 3.6254 -1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2128 2.1386 -2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3775 3.5540 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 -1.3091 1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1179 -2.8997 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9605 0.9621 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4927 -1.8076 0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5207 -0.3313 -3.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 29 1 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 18 2 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 33 1 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 8 16 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 32 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 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 14 42 1 0 0 0 0 15 17 1 0 0 0 0 17 22 1 0 0 0 0 17 23 2 0 0 0 0 18 21 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 2 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 M END > 69315060 > 0.8 > 1 49 170 138 54 175 132 164 172 152 135 166 122 139 17 41 94 113 15 80 48 167 38 158 136 44 140 63 18 118 105 165 177 104 131 76 100 150 168 171 147 125 145 33 159 137 103 143 50 83 31 89 70 61 59 32 68 176 65 121 129 149 47 98 21 108 119 57 151 29 114 6 20 64 174 161 30 39 45 148 69 84 55 75 67 99 28 124 86 157 12 37 90 34 71 88 153 142 73 46 3 116 14 127 13 58 109 25 40 9 23 26 162 106 117 60 141 82 51 112 24 93 91 110 77 78 85 52 72 156 66 19 120 87 36 111 154 133 95 27 22 8 56 130 97 115 11 101 79 7 155 160 102 107 35 43 144 126 74 169 146 4 173 81 2 5 178 92 123 163 16 62 53 134 42 96 128 10 > 29 1 -0.19 11 0.3 15 0.43 16 0.72 17 0.03 18 0.62 2 -0.19 21 0.09 22 -0.18 23 0.16 24 0.08 25 0.19 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.16 33 0.4 4 -0.57 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.87 7 -0.62 8 -0.62 9 0.37 > 6 > 9 1 3 acceptor 1 4 acceptor 1 6 donor 3 10 13 14 hydrophobe 3 11 19 20 hydrophobe 4 6 7 8 16 cation 6 24 25 26 27 28 29 rings 6 5 15 17 18 21 22 rings 6 7 8 15 16 17 23 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 0421A9F400000001 > 84.4047 > 45.705 > 10693767 8 18272074033467413991 11331351 85 17918000486192407793 12166972 35 17530970223923773159 12422481 6 17060623304272780549 12596602 18 12829477144075710375 12717326 150 16483886394173196318 12760667 363 18343024380266055059 12788726 201 18262230032663972369 12954195 1 18339367344473378321 13533116 47 16487258777125000626 13583140 156 14907904808261312234 13782708 43 17632857508025040502 14294032 229 17971196915590894813 14347329 18 16661459867632811421 14347332 77 18340485552252159834 14508225 48 18408609175174544740 14955137 171 18265063603568821491 15052358 14 18334006195017876975 15081414 286 18192996143654034361 15183329 4 17675925391317154959 15475509 8 18339655468444377329 15629462 23 16915660268262929425 16752209 62 18261396616172947778 16994733 274 14345788366537821143 19958102 18 18187649042540549374 21279426 13 18334850632817313757 21285901 2 18341342114612060598 21307412 95 18341624719091908230 21637258 2 16630522921092826223 21641784 216 17895194363746530629 21792961 116 17748824099424579507 22122407 14 14490489581389703462 23536364 44 18337101285964597069 23559900 14 18337112388280619928 23569914 152 17405690494570853423 23569914 2 14277357112004018663 23569943 247 18058458612284101087 25147074 1 17970621887882423432 2838139 119 13840261502835366598 3004659 81 17967250914713878250 3027735 51 18340492149232177891 3886686 26 12818010212307437342 4058900 60 17023459747199012739 4339292 15 18059306345361879782 437815 12 18272932730188287065 508706 21 18266197049427644214 5718773 13 17774163388796332934 59755656 215 18409163277611140207 6608658 132 17023754398824268420 8988823 20 16917067793765106746 > 550.6 15.29 3.02 1.89 1.07 2.75 -1 -9.61 -7.82 -1.84 0.19 0.55 -0.54 1.07 > 1175.752 > 306.3 > 2 5 10 $$$$