70507913 -OEChem-04252407463D 55 58 0 1 0 0 0 0 0999 V2000 0.9756 3.0161 -1.5363 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 2.6624 0.7460 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3218 1.7099 2.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8163 -0.6718 0.0771 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8210 0.4483 0.3298 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9794 2.6803 -0.2534 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4395 1.3748 0.4077 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6207 1.6680 1.3328 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2816 1.7690 -0.3965 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7816 1.6622 -0.0768 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6268 2.1323 -1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3629 2.2704 0.9023 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8943 1.7160 1.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5178 0.9748 -2.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 3.1230 -2.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6129 0.4332 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8428 1.9281 0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9886 1.1767 1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4856 -1.9228 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6987 0.2418 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4814 -3.0341 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7857 0.6966 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2695 -1.0793 0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8223 -3.4751 1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2074 -3.6262 -1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4435 -0.1698 -1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9271 -1.9456 -0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8890 -4.5084 1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2742 -4.6593 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0141 -1.4908 -1.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 -5.1005 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 0.9112 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4173 3.3633 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 0.4364 -2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7501 0.2431 -2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2816 1.3408 -3.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7211 4.0324 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6901 2.6644 -1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5297 3.4321 -3.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6162 1.0270 2.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2906 2.7974 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6917 1.9256 1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6519 0.6167 2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9769 -1.9364 1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -2.0475 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1286 1.7240 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4224 -1.4444 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0254 -3.0199 2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 -3.2894 -1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2895 0.1844 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5924 -2.9740 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3751 -4.8513 2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 -5.1198 -2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5260 -2.1653 -2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 -5.9046 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 41 1 0 0 0 0 3 13 2 0 0 0 0 4 16 1 0 0 0 0 4 19 1 0 0 0 0 5 16 2 0 0 0 0 6 17 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 40 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 46 1 0 0 0 0 23 27 2 0 0 0 0 23 47 1 0 0 0 0 24 28 1 0 0 0 0 24 48 1 0 0 0 0 25 29 2 0 0 0 0 25 49 1 0 0 0 0 26 30 2 0 0 0 0 26 50 1 0 0 0 0 27 30 1 0 0 0 0 27 51 1 0 0 0 0 28 31 2 0 0 0 0 28 52 1 0 0 0 0 29 31 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 70507913 > 1.2 > 1 23 30 39 29 73 83 75 28 41 12 63 84 5 18 91 78 35 7 68 66 49 55 50 47 86 14 64 58 54 48 24 40 62 92 45 3 4 80 19 74 70 37 31 44 27 82 76 57 6 79 51 56 13 32 25 60 26 42 87 67 85 71 46 20 15 59 43 88 72 61 77 2 17 34 81 9 11 89 22 53 38 36 33 16 21 52 8 65 90 10 69 > 41 1 -0.45 10 0.64 11 0.23 12 0.28 13 0.58 16 0.66 17 0.57 18 0.2 19 0.42 2 -0.68 20 -0.14 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 4 -0.43 40 0.37 41 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.57 7 -0.59 8 -0.65 9 0.44 > 8.8 > 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 3 11 14 15 hydrophobe 4 7 9 12 13 rings 6 20 22 23 26 27 30 rings 6 21 24 25 28 29 31 rings 7 1 7 9 10 11 12 13 rings > 31 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 0433DD8900000001 > 86.4188 > 59.512 > 10928967 22 17114401238136874747 11069576 57 18340765949218433783 11513181 2 17916309325217862423 11796584 16 17917156000874315665 14068700 675 18199188378582902634 14863182 85 18338246972864477448 15250474 111 18342176635885482961 16114785 44 15185675878570696384 17138139 8 18058448875291430615 20028762 73 18343580716582341902 20764821 26 18193559093565127675 20775530 9 17832157025616502266 21133410 52 18265601105826352226 21133410 62 18119503648582773711 25222932 49 17632282506335507325 46194498 28 17822008709849876477 463206 1 18413392055456155907 6433294 58 18340485556605188395 66674814 147 18334016055857016234 86090 222 17841711009258807307 > 602.51 11.54 6.59 1.92 22.14 9.47 -0.11 -0.38 -3.53 -6.34 -0.66 -0.8 -0.97 -1.99 > 1282.301 > 337.5 > 2 5 10 $$$$