960954 -OEChem-04252412423D 40 42 0 0 0 0 0 0 0999 V2000 -2.5778 -3.2818 0.0024 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0946 2.0049 -0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1401 -0.3307 -0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5638 -0.1301 -0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5932 0.7870 -0.0036 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2407 -1.4258 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2575 0.9133 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7089 0.9395 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7571 0.1816 1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7753 0.1601 -1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8125 2.3462 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7636 -0.6640 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4853 0.0276 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8683 0.4129 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8982 -1.3834 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3789 -2.0239 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0341 -2.4376 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9009 0.2613 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8996 -0.7049 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2207 1.6136 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2384 -0.3131 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5595 2.0053 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5684 1.0421 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4819 -0.8785 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8491 0.2326 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3337 0.6311 2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4969 -0.8989 -1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3692 0.5983 -2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8684 0.2085 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4664 2.8956 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9081 2.3497 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4873 2.9063 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7625 -1.1341 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0786 1.4653 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2663 -3.4783 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6868 -1.7704 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 2.3961 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0242 -1.0628 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8171 3.0605 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6107 1.3473 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 8 2 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 5 13 2 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > 960954 > 0.6 > 1 2 3 > 28 1 -0.18 12 0.12 13 0.29 14 -0.15 15 0.29 16 0.18 17 -0.15 18 -0.02 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.55 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.86 40 0.15 5 -0.71 6 -0.71 7 0.06 8 0.57 > 4 > 8 1 2 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 4 7 9 10 11 hydrophobe 5 4 5 6 13 15 rings 6 12 13 14 15 16 17 rings 6 18 19 20 21 22 23 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 000EA9BA00000001 > 76.8425 > 40.776 > 10 15 18114186366624864416 10411042 1 17762056945214588967 10493431 412 18408605859807373487 10835480 77 18199743808206915744 10906281 52 17988379112329709361 11089746 13 18201433688326112792 12107183 9 18263352608920833706 12236239 1 18060698368654891309 12596602 18 17312820480874464009 12788726 201 17703510969795224401 13167372 99 18340206297947724968 13533116 47 17846217701336424806 13631057 29 18130498747996674895 13785724 45 17617091413553666298 14790565 3 18339646633507212945 15131766 46 15287919318470991127 15183329 4 18413105052813953644 15196674 1 18338516452002908966 15778101 99 18410577318526211718 15927050 60 18408885131018689938 17980427 23 18262238944542023654 18608769 82 18340207505366382603 19611394 137 17969236688595430177 19784866 140 11095887046832266621 200 152 8574711291263141655 20281389 69 18334575745909043440 20621476 66 18411703179351243177 20645477 56 18408322189775216575 21033648 29 18337376180666645353 21150785 3 12823292429971895296 21236236 1 18340768251553188023 21279426 13 18341619204907346198 21421861 104 17822838798743612082 22224240 67 18334581231373149267 23198884 109 16415483744415721737 23402539 116 18343015614190324949 23559900 14 18272649091254707344 25147074 1 18264468685425398378 2838139 119 18413103961549700517 293599 30 18411138030326807690 335352 9 18410856547783724598 34934 24 18408600362059603418 350125 39 18267307715064011803 3545911 37 18410857659172522856 397830 11 16154571911061068569 4073 2 18114748248070562370 4214541 1 18410574033018557606 4325135 7 18272085003229807333 474229 33 18410293597270964771 5104073 3 18261948665594356610 5171179 24 17557412486460720947 59682541 35 18261403273730862017 59682541 52 16988289651269969980 5969126 39 18055347192309650183 59755656 215 18340210696331521662 59755656 520 18335414668912346399 6327066 14 18409444770041780189 636775 72 18271801389244339344 636775 8 9583238388161251176 7226269 152 18131072623581720457 7808743 9 18410007758264694241 7970288 3 9223219742005942833 8863177 126 11670906408739459213 9996256 80 18341895229385922143 > 449.41 16.66 2.66 0.74 6.4 1.31 0 -10.21 -0.02 -1.86 0 -0.83 -0.03 -0.01 > 963.868 > 251.4 > 2 5 10 $$$$