6436015 -OEChem-04252406233D 50 51 0 1 0 0 0 0 0999 V2000 -2.4894 3.3983 0.3275 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2351 -0.8284 -0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7945 -0.8048 -0.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 -2.3846 -0.5315 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9161 1.7997 0.1018 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3750 -0.8418 1.7621 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0504 -0.2186 -0.8677 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9115 -1.1645 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5884 -0.5321 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4559 0.9051 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9214 1.1468 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1797 -0.4545 0.4607 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1570 -0.0517 -2.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5451 1.6989 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8910 -0.9621 -0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0930 1.4144 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4842 -1.2940 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6749 -0.5361 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9477 0.5613 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6176 -1.2858 1.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7648 0.4587 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4809 -0.2082 -2.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3120 0.9745 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3485 0.1226 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2673 -1.0880 0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1082 1.9032 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5715 -1.7281 1.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5104 0.5727 0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2597 0.4097 -2.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3086 -1.0201 -2.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0182 0.5733 -2.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9756 -0.8618 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6903 -2.0308 -0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0730 2.4717 0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3144 -1.5494 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4547 -2.3604 -0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1455 -0.9191 2.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7028 -1.2260 1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3521 -2.3427 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4317 -0.3845 -2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6336 0.8691 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0867 -0.5419 -2.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4735 2.0346 0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1592 -0.9352 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1763 2.0872 0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6207 2.2586 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7814 2.5284 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6833 -2.6740 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3957 -1.0508 1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5853 -1.9321 2.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 7 1 0 0 0 0 2 25 1 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 8 2 0 0 0 0 5 11 2 0 0 0 0 6 25 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 17 2 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 15 22 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 19 2 0 0 0 0 16 34 1 0 0 0 0 17 36 1 0 0 0 0 18 21 2 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 24 1 0 0 0 0 21 26 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 6436015 > 0.8 > 1 34 20 3 42 17 39 35 21 23 18 33 24 15 30 19 31 10 13 40 28 26 12 16 14 22 2 27 8 32 41 36 6 37 29 7 25 11 38 9 5 4 > 27 1 -0.14 11 0.49 12 0.14 14 0.15 16 -0.15 17 -0.07 18 -0.29 19 0.08 2 -0.43 21 -0.14 23 -0.15 24 -0.15 25 0.66 26 0.14 27 0.06 3 -0.15 34 0.15 35 0.15 36 0.15 4 -0.57 43 0.15 44 0.15 5 -0.57 6 -0.57 7 0.4 8 0.49 9 0.01 > 6.4 > 9 1 20 hydrophobe 1 22 hydrophobe 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 3 9 10 16 17 19 rings 6 7 8 9 10 11 14 rings > 27 > 2 > 0 > 2 > 0 > 0 > 1 > 1 > 006234AF00000001 > 62.8348 > 45.697 > 10299344 5 18040155098619703250 10319926 262 18271511036516642360 10638233 991 17531254963598323252 11007060 377 16298393486956772728 11315181 36 17967814955261815013 11524674 6 16845852399489854974 12166972 35 17749392593980605852 12236239 1 17894349965166229660 12539745 222 17748834021468972217 13288520 33 18412823595027889093 13782708 43 17632289129559998286 14251764 18 18410568493075287352 14856354 85 18410016567285251855 15183329 4 18412823578248849070 1577012 14 17968383356093432436 17093844 174 17917983954235251913 17844677 252 18413108372956159480 18927931 339 18412825789534443101 20105231 36 18340217340551664686 21130935 74 15769772473188873174 21150785 3 16009032813073129430 21236236 1 18343579616432332673 21267235 1 18409171034121142561 21315759 40 17385723574391066290 21756936 100 15267069121345277579 21792961 116 18114170922618702623 220451 1 17167858639028187256 2297311 6 18412266137921031340 23081809 10 17203324576488528688 23198884 109 15357694176108570150 23402539 116 18272642454897505101 23522609 53 17487358150695376208 23559900 14 18270107041683004640 3004659 81 18411981361216854252 335352 9 18412821366087939149 3383291 50 18409726292142442218 34797466 226 17917435354833131204 4073 2 18187925153682921226 5104073 3 18269274573350591762 559249 180 18408879612031952776 59755656 215 18343582911389550414 59755656 520 17530965769795020938 636775 8 18113911489008551346 9896288 288 18340494361788902793 999808 66 18113908177699081619 > 528.17 21.24 2.28 1.42 37.47 1.35 -0.44 -8.45 1.27 -2.65 0.46 0.22 -0.46 0.55 > 1102.383 > 300.4 > 2 5 10 $$$$