24896778 -OEChem-04182418083D 60 63 0 0 0 0 0 0 0999 V2000 8.4094 0.1040 -0.4304 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.4637 -0.2289 0.4564 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4100 2.5955 -0.7532 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0580 0.2359 -0.4077 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5544 -1.3845 1.5328 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6919 -1.2330 1.4857 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1228 1.0665 0.5517 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0015 -1.1038 -0.1728 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6080 0.6213 0.0043 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 -1.6965 -0.6541 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6188 -1.6222 -0.4482 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1871 -0.5991 -0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6970 -1.1554 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2736 0.2198 -1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9976 -1.9292 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5642 -0.5820 -1.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3124 0.3628 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4764 1.8033 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0006 1.9659 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8291 -0.3694 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5318 -0.2981 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2464 -0.9048 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9885 0.4229 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4393 -2.2485 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8722 1.4304 -0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4809 -0.7852 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6742 1.4355 0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7409 0.0216 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2484 1.2296 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8572 -0.9857 0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9993 2.1296 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5085 2.4156 0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9305 -0.9339 -1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9557 -1.4268 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9424 -1.8021 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8556 -0.3271 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4677 1.1345 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9182 0.5514 -2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3637 -2.2735 1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8299 -2.8185 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4027 -1.4472 -2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3194 0.0421 -1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1437 2.0206 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0539 2.4485 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3798 2.6202 0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2089 2.4343 -1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4873 -3.3158 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8198 -1.5810 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7319 1.0079 1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9184 2.0254 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2187 -1.9351 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0103 2.5890 -0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1810 2.9257 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8400 1.4299 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4055 2.8713 -0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6596 3.2280 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5598 1.9311 0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0064 -1.1208 -1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6903 -0.2254 -1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3925 -1.8732 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 27 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 28 1 0 0 0 0 2 33 1 0 0 0 0 3 25 1 0 0 0 0 4 12 1 0 0 0 0 4 20 1 0 0 0 0 5 22 2 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 22 1 0 0 0 0 9 19 1 0 0 0 0 9 21 1 0 0 0 0 9 23 1 0 0 0 0 10 20 2 0 0 0 0 10 24 1 0 0 0 0 11 21 1 0 0 0 0 11 24 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 47 1 0 0 0 0 25 29 1 0 0 0 0 26 30 2 0 0 0 0 26 48 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > 24896778 > 1.2 > 1 51 12 24 47 31 27 36 25 32 46 13 38 3 43 50 20 15 30 19 34 28 41 52 10 37 44 6 5 18 14 2 42 35 16 48 4 23 9 53 11 7 40 21 17 33 39 54 8 26 22 45 29 49 > 33 1 -0.37 10 -0.62 11 -0.62 12 0.28 15 0.3 16 0.3 17 -0.14 18 0.14 19 0.37 2 1.2 20 0.39 21 0.41 22 0.77 23 0.1 24 0.47 25 0.19 26 -0.15 27 0.23 28 -0.01 29 -0.15 3 -0.19 30 -0.15 33 0.11 4 -0.36 47 0.15 48 0.15 5 -0.57 50 0.15 51 0.15 6 -0.65 7 -0.65 8 -0.66 9 -0.57 > 8.8 > 9 1 6 acceptor 1 7 acceptor 1 9 cation 3 10 11 24 cation 3 27 31 32 hydrophobe 5 9 17 18 19 21 rings 6 10 11 17 20 21 24 rings 6 23 25 26 28 29 30 rings 6 8 12 13 14 15 16 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017BE50A00000001 > 89.6867 > 45.787 > 10 15 18410854369913408930 10162869 55 17386008394699031126 10391435 84 17749393693101707155 106641 1 18335139804127226194 11315181 36 18201721730983123937 11408170 108 14562801124238640296 12089408 11 18412825768096763403 12236239 1 17968098586644482678 12522641 33 17060342911475146814 12838862 33 18341885265573238743 13811026 1 18408323276539092509 14150022 121 17632020737386442657 14216079 64 10809338941500240664 14251764 18 18186804664369501102 14251764 46 18333171656807171511 14937079 2 18339927116114752829 15461852 350 17274816995711508783 15840311 113 18409451393630294076 16120349 18 18411416246162286740 16728433 110 18409167736346284741 17686467 74 18260548935584258585 18335252 98 18342179938541552654 18608769 82 18413107277306598927 19315958 150 18202006517142658950 19841028 212 17386282087316912698 21095123 145 16343698864143402071 21130935 74 18189334563758915578 21362267 313 18128257787704329802 21792934 111 18261108582264672396 22224240 67 17632577137203279575 23559900 14 18187931746563585249 24771293 8 18131639980066377873 249057 25 17313683558937233589 28498 318 8646771093014480000 3092352 35 16128658548466813446 335352 9 18412545427297342007 34797466 226 17918279741081865716 59682541 35 18408889550686554795 6081469 158 15140961751076655631 6201320 215 14201659937574034623 67123 10 18343864424266235095 9663363 56 18260268560915117617 > 636.15 33.64 2.24 1.07 7.64 0.65 -0.01 7.22 7.4 2.02 0.11 0.42 -0.22 0.81 > 1328.099 > 365 > 2 5 10 $$$$