52091270 -OEChem-04262405303D 46 49 0 0 0 0 0 0 0999 V2000 -1.1577 -0.5653 -0.7836 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2764 1.2128 1.7248 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3005 1.5306 -1.9390 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6295 -2.6694 0.2498 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4271 3.4361 1.6684 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4443 3.6574 -0.7525 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1585 -0.1527 0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 -1.1300 -1.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7961 -0.4070 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2456 -0.8773 -1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4545 0.0723 -1.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8624 -1.1213 0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1794 -0.1628 -1.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5872 -1.3563 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2525 0.8360 -0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9444 -1.4537 0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1256 0.6944 1.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0879 -1.4850 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3002 1.5494 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3942 2.9345 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4177 -1.0980 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3546 2.3758 2.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3924 2.8793 -1.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3360 -1.9837 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5512 -3.5044 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9026 -3.2119 0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7368 0.4225 -0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 -0.7122 -2.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2466 -2.2138 -1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1694 0.6314 -1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1072 -1.5042 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9269 0.2178 -2.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8808 -1.9195 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9963 -2.0589 -0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9697 -1.2283 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4838 -2.0656 1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1427 0.9418 2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5877 1.6343 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6331 0.1680 2.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2105 0.2787 2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7689 -0.1483 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3535 2.3789 3.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.4049 -2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3880 -1.7190 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1622 -4.4490 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6008 -3.9181 1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 22 1 0 0 0 0 2 40 1 0 0 0 0 3 15 2 0 0 0 0 3 23 1 0 0 0 0 4 18 1 0 0 0 0 4 25 2 0 0 0 0 5 20 1 0 0 0 0 5 22 2 0 0 0 0 6 20 1 0 0 0 0 6 23 2 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 14 2 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 19 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 21 2 0 0 0 0 19 20 2 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 52091270 > 0.8 > 1 75 24 89 85 57 41 97 70 49 67 2 92 94 47 83 15 30 71 101 8 48 61 14 10 18 87 78 56 17 86 32 59 84 82 21 26 50 13 103 65 96 77 98 74 31 69 9 73 33 107 60 79 28 63 11 42 12 99 93 95 37 81 55 88 19 76 44 40 90 51 43 29 102 105 5 3 53 64 80 23 100 58 72 66 36 62 91 39 6 16 54 35 25 34 46 52 38 45 7 104 106 4 20 22 68 27 > 35 1 -0.57 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.41 18 0.41 19 -0.15 2 0.03 20 0.48 21 -0.15 22 0.04 23 0.47 24 -0.15 25 0.16 26 -0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.62 40 0.27 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.57 7 0.14 8 0.51 9 -0.14 > 5 > 10 1 2 donor 1 4 acceptor 3 1 3 15 cation 3 2 5 22 cation 3 3 6 23 cation 3 7 16 17 hydrophobe 5 2 5 19 20 22 rings 6 3 6 15 19 20 23 rings 6 4 18 21 24 25 26 rings 6 9 10 11 12 13 14 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 031AD98600000001 > 84.3072 > 50.991 > 10165383 225 17189024082906474981 10930396 42 17981572109146931706 11578080 2 17389360921679573959 11582403 64 15723032031664759605 12156800 1 15116824206777647448 12160290 23 18269847432094121919 12549972 3 17558286323432982094 12596602 18 17969204768651752096 12788726 201 18336845172300056078 13004483 165 18260832647827142623 13583140 156 18200294556205474718 14081887 123 18341903977917656619 14178342 30 18261956237474460582 14955137 171 17482021185794302463 15131766 46 15912184594904304170 15338160 23 18131081432612626048 17980427 23 17058372724636521695 20510252 161 18411416176867797143 20600515 1 18267316485281956263 21304303 282 17973415755909108965 21344244 78 17485955195971285531 229495 10 15912214088149443031 22956985 138 17326604208038711978 23366157 5 17324369991931640159 23419403 2 18198888400834105957 23557571 272 18341898489218399918 23845131 108 17835813997591662689 3178227 256 18262257586003192115 3187 122 18343299301254956880 3380486 145 17988638636172013839 3380486 77 18042141997060675583 350125 39 17905907880778507399 3886686 26 17831008036388099874 392239 28 18266455584941517338 469060 322 18334020505553599360 56638632 33 17976537530975513443 57527585 21 17418084404403910640 59025328 239 12256461311430249521 7288768 16 17770788909509758672 81228 2 18195838230866309263 9981440 41 17487033588906938022 > 505.18 8.98 4.31 1.97 13.45 2.09 0.08 -6.43 3.43 -6.09 1.16 0.19 1.39 0.51 > 1109.107 > 267.5 > 2 5 10 $$$$