57381663 -OEChem-04262418513D 66 70 0 0 0 0 0 0 0999 V2000 -6.6835 1.5682 -1.1308 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3425 -6.1420 -0.2024 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2658 -0.3593 0.0855 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6424 1.4339 -0.0361 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2453 2.2350 0.2351 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5524 3.4655 0.0932 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1147 0.1956 0.0961 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6158 -0.8505 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1097 -1.7917 1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6230 -0.3825 1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8772 0.8386 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4778 1.2170 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7239 0.7806 0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8889 2.0145 -1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7919 1.9391 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 2.3124 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3809 1.1416 0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5460 2.3755 -1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7903 2.1748 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6606 2.6262 0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 1.5129 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5246 1.6051 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7082 0.0559 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9258 -0.5272 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1833 3.5578 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 -2.0024 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5833 3.3789 1.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7121 3.6081 -0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4041 -2.7835 0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7698 -2.6115 -1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5077 -4.1737 0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8736 -4.0016 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2426 -4.7827 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8253 -4.9927 1.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6647 -4.6360 -2.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9764 -1.0330 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4418 -2.0547 1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7824 -2.5847 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6402 -0.2267 0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2981 0.2990 1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5736 -0.9616 0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1514 0.1850 1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4581 2.3601 -2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8143 0.8032 1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1027 2.9947 -2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6027 2.0621 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6961 1.0180 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5583 0.9073 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2157 -0.5015 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1947 3.2485 0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3078 4.5208 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6918 4.0114 1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4585 4.0253 1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5621 2.6790 2.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8449 4.2756 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6075 4.2357 -0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7541 3.0728 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8351 -2.3109 1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2598 -2.0027 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2933 -4.3640 2.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -5.5836 2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0828 -5.6576 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0975 -3.8915 -2.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0256 -5.2930 -2.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4912 -5.2209 -1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8589 -6.5585 0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 33 1 0 0 0 0 2 66 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 41 1 0 0 0 0 4 16 1 0 0 0 0 4 19 1 0 0 0 0 4 23 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 50 1 0 0 0 0 6 19 2 0 0 0 0 6 25 1 0 0 0 0 7 21 2 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 14 18 2 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 25 2 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 20 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 25 51 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 30 32 2 0 0 0 0 30 59 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 M END > 57381663 > 1 > 1 23 20 52 42 39 60 36 37 8 56 35 45 13 50 44 49 55 19 6 9 22 7 54 16 15 28 59 17 47 25 46 51 32 26 18 40 11 21 12 41 3 33 57 34 29 24 38 2 14 58 48 4 30 10 43 53 31 27 5 > 48 1 -0.57 10 -0.2 11 0.54 12 0.09 13 -0.15 14 -0.15 15 0.05 16 -0.2 17 -0.15 18 -0.15 19 0.1 2 -0.53 21 0.58 22 0.37 23 -0.18 24 0.14 25 0.08 26 0.03 29 -0.15 3 -0.58 30 -0.15 31 -0.14 32 -0.14 33 0.08 34 0.14 35 0.14 36 0.1 37 0.1 38 0.1 39 0.1 4 0.33 40 0.1 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.82 50 0.4 51 0.15 58 0.15 59 0.15 6 -0.57 66 0.45 7 -0.62 8 0.05 9 -0.2 > 8.6 > 11 1 1 acceptor 1 2 donor 1 3 donor 1 5 donor 3 20 27 28 hydrophobe 3 4 6 19 cation 3 5 7 21 cation 5 4 6 16 19 25 rings 6 12 13 14 15 17 18 rings 6 26 29 30 31 32 33 rings 6 4 7 19 21 23 24 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 036B931F00000001 > 99.0993 > 55.974 > 10050765 1 18195808458169545429 10074138 170 17978762904900003008 10169797 241 18115882814451671715 102385 1 17979350859742395632 10258939 38 17822279163535050889 10622 236 17914866831066802951 11135926 11 18339911710498942765 117089 54 17551801322296181343 11719270 70 18409724088876706488 11991303 11 18189053269708752244 12202916 173 17895754122966246353 13692114 37 18124308565306968400 14068700 686 18334569106122381908 14118638 360 18131350787745735809 17492 89 18267302024363953437 18365409 1 18124032596657686190 19315958 150 18409735046103000665 19319366 153 18342448253875605836 20028762 73 18269833292824490559 21703447 108 18193830440908344040 22149856 69 18412553089398347865 22224240 67 18341611580839534800 22311459 1 18340486759365271369 22956985 138 18046053871007389202 23559900 14 17833538003884352668 25222932 49 18342452660580415767 3178227 256 18341050830051988601 4073 2 18334858299719253825 4461854 278 18191313877904152203 50009960 94 17897423031468220619 6376802 90 17752189609970561925 6669772 16 18411699889443263454 6673363 416 17477771183767413110 6700243 42 16550325407085138030 7970288 3 17834394523790887639 9831232 110 18260272950171247413 > 683.64 18.95 7.99 1.36 35.08 13.1 -0.08 -9.95 3.35 -14.61 -0.27 -0.4 0.97 3.95 > 1488.195 > 376 > 2 5 10 $$$$