965 -OEChem-04162400133D 54 53 0 0 0 0 0 0 0999 V2000 -6.3094 -0.9359 -1.3357 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1506 0.3643 0.5250 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5736 -2.0952 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8753 -1.2849 -1.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1443 -2.6456 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3128 2.1103 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1370 1.9513 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3285 -0.8007 -1.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1232 2.9473 1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9408 1.0884 -0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 -3.5378 0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7867 0.0956 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5761 3.1547 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3828 0.9035 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 -2.8676 2.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0163 1.3813 -0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3472 1.8695 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2205 0.0679 -0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -1.6499 2.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6470 -0.1167 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 -1.4666 0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2809 -2.9303 -0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 -1.9056 -2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1918 -0.4298 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4332 -1.8130 -0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -3.2385 -1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 1.1169 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3343 2.5887 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1557 1.4923 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6053 2.9389 0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4669 -0.2663 -2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9900 -1.6752 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1008 2.4681 2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6507 3.9306 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4635 0.1067 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9419 1.5573 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2089 -3.9271 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -4.4087 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8424 0.3483 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -0.4501 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0751 3.8038 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 3.6823 -0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8534 1.8860 0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3807 0.4242 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6162 -3.6036 2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9335 -2.5812 2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0176 1.9806 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3597 1.2772 1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2420 0.5542 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7669 -0.9241 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 -1.8926 2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 -1.2857 3.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3297 -0.8311 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2374 -1.0852 -1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 54 1 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 19 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 2 3 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 M END > 965 > 1.4 > 1 24 29 35 8 87 69 18 52 97 81 22 46 19 80 41 49 38 17 2 51 57 75 93 66 48 90 7 4 89 25 67 6 32 54 61 14 96 79 39 65 44 50 95 64 55 11 30 16 36 63 91 42 45 77 26 28 21 5 53 62 34 3 60 27 86 13 56 78 92 88 98 20 73 58 59 43 84 82 47 15 33 40 72 68 74 76 23 70 83 85 9 31 71 37 94 12 10 > 11 1 -0.65 12 0.14 13 0.14 16 -0.29 17 -0.29 18 0.06 2 -0.57 20 0.66 47 0.15 48 0.15 54 0.5 > 15 > 4 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 3 1 2 20 anion > 20 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 000003C500000001 > -0.0629 > 20.354 > 10316853 100 18263650713446249031 11186622 123 18267020553371610313 114674 6 18412823607791679592 13402501 40 18337960090196886932 13533116 47 17846500382782532673 13617811 41 17458343053394206461 14931854 50 18338528439066469118 15110567 62 18411702071307436861 15324115 91 17385721348849076627 19026451 147 18266452118665779002 20567600 347 18114177519213767746 20645477 70 18341045306713431236 21197605 99 17984418813127919710 238 59 18337116683221392778 437795 51 18262533554330519803 444735 86 18338784655414565893 57359948 33 16227425432413496039 59755656 215 18333724711667918789 > 399.85 11.71 4.32 1.77 20.9 0.99 0.54 -0.81 -6.25 -3.83 2.22 -0.71 1.34 0.49 > 734.299 > 252.2 > 2 5 10 $$$$