40469838 -OEChem-05052423543D 54 53 0 1 0 0 0 0 0999 V2000 -3.4566 -3.2091 -0.3952 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1294 2.1004 2.0568 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0254 2.6503 2.5774 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4225 -0.9415 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1946 -0.3774 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5761 -2.1742 0.0537 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0308 0.8369 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4844 -2.0339 -0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7566 1.4366 -1.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1890 -1.7571 -0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3947 -1.5348 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0038 2.3041 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3201 2.1312 -1.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4761 2.0824 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4115 -2.5859 0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7623 2.4243 -1.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4862 0.0445 -1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 -1.1062 1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7278 1.4935 -1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7049 -2.4058 1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6793 -0.5834 -0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6629 -1.0972 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9103 2.3021 1.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7715 -0.1682 0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1437 -1.2161 1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8530 -1.1462 -1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4922 -0.0842 -1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 -2.5607 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7641 0.5471 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3848 1.6023 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7942 -2.1442 -2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0470 1.7692 -2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3494 2.3020 -1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4343 0.7066 -2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4773 -1.6688 -1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8349 -0.5392 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3617 -1.5256 1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6143 1.6269 0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2830 3.3207 0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1077 -3.3696 0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0294 1.1323 -1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 2.8285 -2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 2.7722 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7715 1.0716 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0265 3.4520 -1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0424 -3.6110 0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3442 -0.4769 -2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5675 -0.1140 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8201 -0.2279 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -1.0089 2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7372 1.8030 -1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2818 -3.2993 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6034 -0.6344 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5707 -1.5501 0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 40 1 0 0 0 0 2 23 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 2 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 23 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 20 2 0 0 0 0 15 46 1 0 0 0 0 16 19 2 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 22 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 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 M CHG 1 2 -1 M END > 40469838 > 1.6 > 2 41 83 72 23 22 58 69 4 39 5 71 67 66 44 10 7 56 1 9 79 53 75 52 59 78 8 65 42 68 64 36 17 55 13 20 18 19 61 48 63 25 60 85 28 62 35 82 30 54 86 21 76 16 46 14 33 77 57 40 47 38 12 51 34 26 80 50 29 3 70 74 15 6 45 11 37 43 49 32 84 81 24 31 27 73 > 27 1 -0.68 10 -0.29 11 0.28 13 0.14 14 -0.11 15 -0.29 16 -0.29 17 0.28 18 0.28 19 -0.29 2 -0.9 20 -0.29 21 -0.29 22 -0.29 23 0.91 3 -0.9 31 0.15 35 0.15 40 0.4 45 0.15 46 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.42 8 -0.29 > 14 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 9 hydrophobe 3 2 3 23 anion 4 12 13 14 16 hydrophobe > 23 > 1 > 0 > 4 > 0 > 0 > 1 > 1 > 0269854E00000002 > 17.976 > 35.575 > 12035759 4 18409457976712670224 12788726 201 18131080298525046545 1361 2 16461347350464795692 13947920 75 18199769002452886620 14117953 113 17471569928155489277 14251757 17 18056485186406060725 14464042 87 18341050722566165778 15297060 5 17773603702163000930 15322687 12 18114172030551401557 15420108 30 17690856562086646624 23557571 272 17917149390919244426 2803657 2 18187093871189125798 445580 8 18055948478486229131 > 455.72 10.12 4.07 2.02 6.7 0.08 0.89 0.18 -4.11 0.06 0.53 -0.32 -1.6 -2.13 > 863.67 > 278.7 > 2 5 10 $$$$