51750912 -OEChem-05082418593D 62 64 0 1 0 0 0 0 0999 V2000 -1.2392 -0.6570 1.4455 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 0.3305 1.3801 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9386 -2.3670 1.4375 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2024 -2.0884 -1.2199 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 -0.8270 -0.4997 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6537 -2.7174 1.0647 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 1.7085 -0.3065 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7032 -2.4742 0.0168 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4110 0.5606 -0.6594 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5656 -2.2822 -1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9514 -1.2386 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8942 -1.7600 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7552 1.4839 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7326 2.1091 0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 -1.7818 -1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5840 0.8473 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9435 -2.3187 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6469 1.8247 -1.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9338 1.9967 0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5828 0.8657 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3908 2.8164 1.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5084 3.0629 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0049 -2.3159 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7171 2.6784 -1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0039 2.8505 1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8956 3.1912 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4758 1.2881 -2.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1774 -3.0141 0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0393 4.1046 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5704 -3.2292 0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1498 -2.6473 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0429 -3.3425 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7608 0.7168 -1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1488 -1.6237 -1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7402 -3.2576 -1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9008 -0.6671 -0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7429 -2.1106 -1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4085 -3.1016 1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1682 -2.6311 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0814 -1.3004 -2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3080 2.0914 -1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2709 1.7674 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1155 0.1768 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7804 0.3090 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5523 1.1487 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9294 2.1528 2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6987 3.6500 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2943 3.2261 2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7521 2.5830 -1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9186 3.9585 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4469 3.3871 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4126 2.9492 -1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1313 3.2455 2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2668 0.2168 -2.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3844 1.4283 -3.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6617 1.8147 -3.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 -3.3296 1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7558 5.1399 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9119 3.8454 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3492 4.0358 1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0876 -3.7431 1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1685 -2.5489 -0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 4 23 1 0 0 0 0 4 31 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 38 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 41 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 12 17 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 18 24 1 0 0 0 0 18 27 1 0 0 0 0 19 25 2 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 28 2 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 29 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 31 2 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 M END > 51750912 > 1 > 1 101 37 43 32 35 36 96 94 62 44 38 64 3 5 7 113 10 63 80 74 111 72 76 86 2 41 106 82 9 110 17 83 60 81 90 75 102 18 103 13 71 87 88 51 115 22 78 20 31 107 47 93 6 61 49 11 40 48 53 77 54 19 33 46 91 57 15 21 85 66 114 79 105 67 12 14 27 92 34 97 70 28 26 50 8 69 58 112 52 4 68 109 100 99 39 73 30 59 95 56 65 84 42 23 25 98 16 89 45 108 24 29 55 104 > 35 1 -0.57 11 0.57 12 0.06 13 -0.14 14 0.3 15 0.48 16 0.57 17 0.57 18 -0.14 19 -0.15 2 -0.57 23 -0.04 24 -0.15 25 -0.15 26 -0.14 27 0.14 28 -0.15 29 0.14 3 -0.57 30 -0.15 31 -0.01 38 0.37 4 -0.28 41 0.37 42 0.15 5 -0.66 52 0.15 53 0.15 57 0.15 6 -0.73 61 0.15 62 0.15 7 -0.73 8 0.36 9 0.5 > 9.8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 4 14 20 21 22 hydrophobe 5 4 23 28 30 31 rings 5 6 8 10 12 17 rings 6 13 18 19 24 25 26 rings > 31 > 2 > 0 > 0 > 0 > 0 > 1 > 6 > 0315A80000000001 > 88.5112 > 50.747 > 10006869 2 18201725050665620433 10190108 129 18192176951181278779 10930396 42 17406234083049542440 1100329 8 18123468272014036224 11578080 2 18337687325366600852 12035758 1 18049721819721089066 12058002 1 17387150842808727952 12422481 6 18338535070622619993 12788726 201 18121785190786065236 12930653 34 18340482352723050788 13140716 1 18266459810756526874 13149001 5 18194678159962107398 13692114 37 18197488529643124725 13911987 19 17831294269913384772 13965767 371 17697083293971278307 140371 6 18043541718290881677 14068700 675 16692437799495775591 14223421 5 18409728482495881178 14790565 3 17834402597764823669 14955137 171 17688605169877986803 15420108 30 17845101851299978199 16112460 7 18200041634182112529 20600515 1 16878786169997663839 20739085 24 17830744518653231417 21330990 113 18196652019488815553 21421861 104 18408888455628468450 23558518 356 18409443652980796935 23559900 14 18270389474384103002 266924 87 18339358672950063156 283562 15 18194679495771042580 3027735 51 18338515360437592352 3178227 256 17834689197175537265 3380486 145 18267860782519491127 3383291 50 16894270188626045491 350125 39 18411987983523408420 4340502 62 17547580280097624125 460360 51 18187356580889399730 469060 322 18192443076219647913 59755656 215 18339644546469228582 81228 2 18040441009611724477 9981440 41 17482784139611220096 > 599.55 8.51 5.71 1.62 2.66 0.74 -0.51 0.54 1.42 -1.2 0.93 -0.71 0.27 1.15 > 1276.41 > 336.5 > 2 5 10 $$$$