445713 -OEChem-05092405183D 52 51 0 1 0 0 0 0 0999 V2000 2.6343 -1.3772 -0.2394 P 0 0 2 0 0 0 0 0 0 0 0 0 4.6647 0.5375 0.6905 P 0 0 0 0 0 0 0 0 0 0 0 0 1.4256 -0.3092 -0.1443 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9693 -0.4736 -0.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4891 -2.0244 -1.7150 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6703 -2.3812 0.8761 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1546 -0.4402 1.8806 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0404 0.9489 -0.0514 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8006 1.6866 1.1191 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9070 2.8989 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5263 3.3822 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4811 -0.3636 2.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6533 0.7325 1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7911 1.7471 0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5330 -1.7847 1.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7131 2.2685 -1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9328 0.6678 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3785 -2.0844 0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4488 1.8020 -0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3056 1.6617 -2.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4143 -2.4478 -0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2862 0.6926 -1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7325 -2.6068 -1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2153 -2.7331 -1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5089 2.6337 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4134 3.7289 0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9877 3.8113 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6442 4.1961 -1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5353 -0.2260 2.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2753 -0.2599 2.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9157 1.7741 1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4666 -2.4898 2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5137 -1.9625 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7533 0.3001 0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2571 1.6436 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8219 -0.0067 -0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3969 -1.9939 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8379 2.2686 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9313 2.3938 -2.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5492 1.3549 -3.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9327 0.8006 -2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 0.2137 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 1.0931 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7528 -3.5698 -1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6194 -2.5930 -0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8440 -1.8170 -2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2846 -2.6285 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1753 -2.0368 -2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2546 -3.7557 -1.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0382 -2.8031 -1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5444 -0.0454 2.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6124 1.6344 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 2 0 0 0 0 3 22 1 0 0 0 0 5 50 1 0 0 0 0 7 51 1 0 0 0 0 8 52 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 16 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 21 2 0 0 0 0 18 37 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 M END > 445713 > 1.4 > 1 71 41 10 32 22 60 54 63 5 18 50 46 33 37 70 11 75 43 76 35 45 27 15 77 66 72 55 2 56 23 49 44 39 9 3 42 26 73 28 4 59 13 47 12 68 51 31 79 40 57 14 61 19 78 16 80 25 34 62 38 58 74 67 21 69 65 24 64 53 36 29 6 7 52 30 8 48 17 20 > 30 1 1.51 10 0.14 11 0.14 12 0.14 13 -0.28 14 -0.29 15 0.14 16 -0.28 17 0.14 18 -0.29 19 -0.29 2 1.51 20 0.14 21 -0.28 22 0.42 23 0.14 24 0.14 3 -0.55 31 0.15 37 0.15 38 0.15 4 -0.54 5 -0.77 50 0.5 51 0.5 52 0.5 6 -0.7 7 -0.77 8 -0.77 9 -0.7 > 11 > 11 1 17 hydrophobe 1 20 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 21 23 24 hydrophobe 4 10 11 14 16 hydrophobe 4 12 13 15 18 hydrophobe 4 2 7 8 9 anion > 24 > 0 > 0 > 2 > 0 > 0 > 1 > 1 > 0006CD1100000001 > -24.0895 > 55.913 > 11014199 57 17908145730259178190 11370993 144 17916600721214994376 11552529 35 18202562890798945257 11595378 159 18113616781353022866 12553582 1 18192731131011987119 12633257 1 17917162696506563857 13583140 156 16630805542957699754 13994607 96 16056599884702362601 14081887 123 18411699868089720240 19026451 147 17765147667809543815 21202864 24 18272371979273659940 339767 52 17894633660155761897 3459 110 18200301238694624312 581034 39 18058459866661575702 > 460.52 10.52 3.99 1.93 12.89 0.25 -0.04 -0.76 4.97 -3.27 -1.35 -0.72 -0.37 -0.01 > 855.896 > 290 > 2 5 10 $$$$