53236148 -OEChem-04242421273D 56 59 0 1 0 0 0 0 0999 V2000 4.7644 0.4746 -0.4881 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8181 -1.3545 0.2418 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0574 -1.7977 -0.2909 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 -2.0286 0.0158 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9581 1.8698 -1.1859 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7947 -0.1137 -0.5729 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9394 -2.0977 0.2095 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0669 -2.8326 -0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4978 -0.9344 0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7607 -2.4020 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4130 -2.1784 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8580 -0.3255 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6362 -1.4193 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7574 2.5737 -1.5221 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8528 -1.3806 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9628 0.5424 -0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1516 -0.1054 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1087 -1.4207 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0726 3.0706 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 3.6935 -2.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4124 -1.9313 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8327 3.4436 0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3188 3.1553 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3994 -1.0063 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2015 3.9012 1.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9501 3.6129 0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7009 -3.2328 0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 3.9858 2.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9306 -3.7619 1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 -3.4419 -1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1655 -3.4962 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5784 -1.5146 1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7914 -0.1164 0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -3.2815 -0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7077 -2.7672 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1790 -2.9482 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3774 -1.5779 -1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8040 0.3386 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2151 0.2686 1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6657 -1.1333 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7478 -0.5077 0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3351 -2.9847 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0766 1.8912 -2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8535 2.3427 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7768 4.4258 -2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5717 3.2934 -3.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1872 4.2300 -2.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9185 3.4084 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9223 2.8679 -1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4706 -1.1005 0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7932 4.1958 2.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0336 3.6784 0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8559 -3.9017 0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6817 4.3428 2.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8536 -3.2051 1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9997 -4.7826 1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 24 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 4 42 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 5 44 1 0 0 0 0 6 15 1 0 0 0 0 6 16 2 0 0 0 0 7 15 2 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 24 2 0 0 0 0 21 27 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 23 26 2 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 28 2 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 53236148 > 1 > 1 16 24 45 54 41 42 29 17 36 11 10 38 50 39 7 35 27 56 43 31 15 46 34 28 30 20 8 33 22 53 47 49 37 26 4 52 23 21 18 55 44 12 6 19 9 40 25 3 32 48 51 13 57 2 14 5 > 39 1 -0.08 10 0.27 11 0.28 12 0.28 13 0.37 14 0.51 15 0.72 16 0.41 17 0.04 18 0.26 19 -0.14 2 -0.56 21 -0.05 22 -0.15 23 -0.15 24 -0.11 25 -0.15 26 -0.15 27 -0.1 28 -0.15 29 -0.3 3 -0.81 4 -0.87 42 0.4 44 0.4 48 0.15 49 0.15 5 -0.87 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.62 7 -0.57 8 0.27 9 0.27 > 9.2 > 10 1 2 acceptor 1 29 hydrophobe 1 3 cation 1 4 donor 1 5 donor 4 4 6 7 15 cation 5 1 17 18 21 24 rings 6 19 22 23 25 26 28 rings 6 2 3 8 9 11 12 rings 6 6 7 15 16 17 18 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 6 > 032C51B400000001 > 73.1252 > 50.824 > 10006869 2 18272083920734680396 10675989 125 18047199823847985772 11331351 85 18273217478041113878 11456790 92 18335147480067364659 11552529 35 18124316008817829200 12166972 35 18335702771471539223 12539745 222 18127681635892431322 12788726 201 18340503204799562654 13004483 165 18410848841990266850 13540713 5 18189625939262860974 14068700 675 18411702066901686632 14150022 121 18269824347341355162 14464042 87 18410864256274009580 15042514 8 18192147092980184310 15347590 135 18336807755389136218 15475509 84 18413671292343415984 17868525 174 18337107990086285687 17980427 26 17552626363537044845 18336668 15 18335424577786890045 18681886 176 18129378370389464163 19319366 153 17977394059208148124 20642791 178 17393888788136215612 21304303 172 18342179912497422650 21344244 78 18340471353074656890 21478907 32 18261387785594053974 23559900 14 18115019848696270211 23845131 108 17404298503901756320 25147074 1 18043547027672605462 345986 75 18188755168112045562 3504750 166 18122329195296424458 392239 28 17986112911639017480 4015057 19 18264766748378202603 44317340 157 18121491630420438599 5104073 3 18121761852693551834 513532 50 17415576559745304372 57124632 79 17622158392509121249 7471813 234 18341332283700626805 > 569.88 13.24 6.52 1.5 10.75 5.39 0.1 -19.71 -1.32 0.2 -1.61 -0.22 2.11 -3.14 > 1202.772 > 322.1 > 2 5 10 $$$$