5287986 -OEChem-04242416533D 64 65 0 1 0 0 0 0 0999 V2000 -0.4144 -0.7001 1.7740 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1752 -0.1711 -1.8075 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6191 0.9564 -0.0927 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 -1.9893 -0.0971 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4559 -0.7995 0.1511 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8668 0.1461 -0.2485 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7599 -2.4816 1.7372 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9055 1.0326 -1.3152 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5447 -0.5315 -0.7517 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0617 -0.4714 0.3741 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2525 -1.7438 0.5831 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4878 -1.8307 -0.0673 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2173 -3.0223 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5663 0.3150 -0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9238 -4.3853 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7896 -1.4034 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5164 1.4765 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8134 -0.5485 -0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3435 1.4180 -0.7423 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6336 -5.5401 -0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3429 -4.3474 1.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2671 -0.0356 -0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2224 2.5038 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7946 1.2808 -1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8103 3.0107 0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3608 4.0959 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9555 2.3934 1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 4.5640 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3487 2.8615 1.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 3.9468 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9971 0.1740 1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3466 -2.3941 -0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7960 -1.7019 0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9433 -3.0868 -1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 -2.8325 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5235 -0.3349 -1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5569 0.7065 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8462 -4.5851 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3443 -2.4951 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8740 -1.5431 0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1888 1.9935 -2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4866 2.2076 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 1.7051 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3404 -0.2511 0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3288 -5.5934 -1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3872 -6.4982 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7212 -5.4153 -0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7190 -3.6618 2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2331 -5.3370 1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3889 -4.0421 1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7071 -2.8086 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2015 -3.3240 1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8575 3.3619 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5983 2.1408 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8922 0.4831 -1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1547 2.2172 -1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8238 -1.3678 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2472 -0.0737 -1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0161 4.5835 -0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2956 1.5500 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5294 0.8787 -0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2938 5.4080 -0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 2.3799 2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8141 4.3098 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 18 2 0 0 0 0 3 24 1 0 0 0 0 3 61 1 0 0 0 0 4 12 1 0 0 0 0 4 16 1 0 0 0 0 4 39 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 0 0 0 0 5 40 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 44 1 0 0 0 0 7 11 1 0 0 0 0 7 51 1 0 0 0 0 7 52 1 0 0 0 0 8 17 1 0 0 0 0 8 22 2 0 0 0 0 9 22 1 0 0 0 0 9 57 1 0 0 0 0 9 58 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 11 16 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 38 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 43 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 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 27 29 2 0 0 0 0 27 60 1 0 0 0 0 28 30 2 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 M END > 5287986 > 1.2 > 1 72 44 61 56 54 75 63 112 17 101 116 131 31 95 87 67 68 85 134 57 127 14 130 25 6 18 105 118 102 91 103 119 12 84 123 73 22 41 94 121 99 93 106 42 120 35 74 69 128 114 113 109 11 2 77 19 66 98 117 82 132 27 53 64 51 115 79 76 28 45 21 71 62 100 38 39 32 3 83 65 129 37 96 23 26 111 122 58 104 4 86 59 81 133 48 97 49 43 36 40 110 10 88 16 33 52 9 34 29 50 78 55 47 8 124 108 90 92 126 13 89 5 24 125 107 7 80 70 20 46 60 15 30 > 38 1 -0.57 10 0.37 11 0.33 12 0.36 16 0.57 17 0.25 18 0.57 19 0.3 2 -0.57 22 0.55 23 0.14 24 0.28 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 39 0.37 4 -0.73 40 0.4 44 0.37 5 -0.82 51 0.36 52 0.36 57 0.4 58 0.4 59 0.15 6 -0.73 60 0.15 61 0.4 62 0.15 63 0.15 64 0.15 7 -0.99 8 -0.7 9 -0.85 > 12.8 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 1 7 cation 1 7 donor 1 9 donor 3 15 20 21 hydrophobe 4 5 8 9 22 cation 6 25 26 27 28 29 30 rings 6 5 8 10 14 17 22 rings > 30 > 4 > 0 > 0 > 0 > 0 > 1 > 12 > 0050B03200000001 > 61.701 > 71.106 > 11014199 57 17907576926270048519 12596602 18 14707491459711221861 12769317 202 18410289250532095599 12788726 201 17905613198445207910 13402501 40 18337106886269719357 13636023 20 18201432584308755318 13911987 19 18265634232522938772 140371 6 18192712242026004738 14114211 80 17833861595489826421 14466204 15 18337386145253749584 17357779 13 18059591208165738364 20764821 26 18194690486629471173 21033648 29 18122623018488025696 21968339 14 18264749048321538823 23559900 14 18337104696200096365 238 59 17838876480835006061 3298306 158 18337669831685092783 3524813 1 18262797487970008813 508706 21 17977660136747791749 7471813 234 18125711288577883926 > 569.89 9.3 7.28 1.45 10.11 2.12 0.26 2.19 -3.91 -7.51 1.37 0.23 0.1 0.2 > 1159.938 > 327.7 > 2 5 10 $$$$