53301243 -OEChem-05102404463D 55 58 0 1 0 0 0 0 0999 V2000 -5.6954 3.0137 -0.1505 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5915 -1.3944 -1.2436 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2756 -1.3331 -3.1412 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1095 -0.4313 2.8064 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6813 0.5999 0.7754 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 -0.6465 -1.0062 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1695 0.7174 -0.4010 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8972 -0.2696 -1.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4949 1.4009 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8850 -1.6840 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4730 0.8406 -0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4438 -1.1609 -1.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3832 -1.5261 1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -0.4016 1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7005 1.6271 0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8068 2.4630 0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7706 1.3249 -1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6172 -2.8513 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0433 1.1953 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6622 -2.4835 2.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1166 2.9504 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0914 2.3863 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8902 -3.8010 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1053 2.2780 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 -3.6113 2.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6906 -1.8890 -2.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4420 1.8607 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8805 -2.0955 -1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5099 2.9208 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3745 1.2940 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6161 -1.0833 -1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6600 0.1348 -2.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8133 1.8179 2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3596 2.5631 0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0585 2.9174 1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5129 0.8823 -1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9816 -3.0417 -1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9317 0.9801 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3694 0.2698 0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2853 -2.3742 3.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3672 3.7815 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4651 -4.6888 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2361 2.4770 1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7668 3.2129 0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 -4.3487 2.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9438 -1.1701 -2.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4079 -2.8442 -2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3207 1.6859 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7776 0.9173 0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4570 2.6021 -0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6790 3.0938 1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2196 3.8704 -0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6996 -2.5819 -1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6079 -2.7102 -0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2487 -1.1421 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 12 1 0 0 0 0 2 26 1 0 0 0 0 3 12 2 0 0 0 0 4 14 2 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 18 2 0 0 0 0 11 17 1 0 0 0 0 13 14 1 0 0 0 0 13 20 2 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 21 2 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 17 36 1 0 0 0 0 18 23 1 0 0 0 0 18 37 1 0 0 0 0 19 24 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 25 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 27 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 53301243 > 1 > 1 7 8 22 14 12 23 15 20 16 21 10 25 6 4 17 3 13 11 2 5 24 18 19 9 > 31 1 -0.18 10 -0.14 11 -0.14 12 0.66 13 0.09 14 0.54 15 0.3 16 -0.15 17 -0.15 18 -0.15 2 -0.43 20 -0.15 21 -0.15 22 0.18 23 -0.15 25 -0.15 26 0.28 3 -0.57 35 0.15 36 0.15 37 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 45 0.15 5 -0.66 6 0.2 7 0.44 8 0.14 9 -0.14 > 7.4 > 7 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 5 6 7 8 9 11 rings 6 10 13 18 20 23 25 rings 6 5 6 7 10 13 14 rings 6 9 11 16 17 21 22 rings > 29 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 032D4FFB00000001 > 70.9875 > 35.826 > 107951 10 18409444795431652124 11443803 9 17914584298568215937 11578080 2 18049760474590283060 12082328 90 18117557556573631708 12107698 1 17901381522557343680 12156800 1 17679333929118977051 12597179 24 18413111658257526456 12788726 201 18119229899708188051 13134695 92 12173327009905675227 13149001 5 18196115273241539622 14468879 13 18272086141079700676 14713325 29 18269276935893892272 14955137 171 17613146382495714482 15439362 3 18340489942120589172 16090146 7 16588862528722554258 16945 1 17911202278437278539 17980427 26 18192131716680734527 20691752 17 18263632970704013885 21033648 29 17822573794244048748 21756936 100 18335410309737039760 22149856 69 15623369103291731637 229495 10 17845383308743248758 23419403 2 17769698327182014795 27425 322 18335135371463092365 283562 15 17608080189786883970 3380486 145 17979648053977338007 4058900 60 18265331712339054401 469060 322 17625819744965957238 497634 4 17315625468940555188 59755656 520 18186511120956993744 633830 44 18268138769618637181 6669772 16 18337110068802990738 7288768 16 18408600361859247405 9981440 41 18272643589174604814 9999458 23 18118679911934040389 > 576.09 8.75 4.77 2.3 8.94 1.67 0.22 -12.78 0.8 -1.89 -1.7 0.36 2.03 1.94 > 1239.449 > 319.9 > 2 5 10 $$$$