10019801 -OEChem-04252409243D 54 54 0 1 0 0 0 0 0999 V2000 -5.1453 0.0310 0.8378 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7992 -0.0896 0.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3733 1.6537 0.3688 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9733 2.4327 -0.2663 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6148 -0.3470 -0.4627 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4774 -1.0666 0.2021 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9746 -0.9348 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0875 0.0753 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1290 -0.9365 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4835 -0.5492 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0285 -0.5433 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5618 0.4702 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0189 0.2136 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6416 0.1834 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0366 -0.7262 0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7277 -0.4361 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5803 1.0629 -0.3098 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4389 -0.7215 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2225 0.9474 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3895 -1.7173 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4254 -0.0549 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1262 0.5541 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7272 0.0525 -0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8224 0.4463 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4342 0.3378 -1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6707 -2.0524 0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1638 -1.3773 -1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0352 -1.7592 0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0389 0.9025 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9042 0.5211 0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0492 -1.1952 -1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6765 -0.9783 -1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5497 -1.3415 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0975 -0.2878 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9085 -0.0636 -1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4129 1.2367 -0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2842 -0.8538 0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7679 0.5113 1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6404 -1.7491 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1197 -0.4676 1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6986 -0.6990 -1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5302 0.7811 -1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8653 0.2852 -0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3645 -0.9479 -1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1519 1.2093 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5153 -1.5013 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3734 -1.6684 -0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0117 -2.7396 0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3961 0.2080 1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5044 0.5667 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3107 2.9480 -0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2019 0.2979 -1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7878 -0.2042 -1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7535 0.7013 1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 12 1 0 0 0 0 2 50 1 0 0 0 0 3 12 2 0 0 0 0 4 17 1 0 0 0 0 4 51 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 2 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 21 2 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 22 2 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 M END > 10019801 > 1.2 > 1 73 25 44 80 61 83 41 38 47 23 59 2 72 77 91 69 70 78 51 37 58 63 84 14 97 68 101 95 105 5 48 6 86 30 79 75 3 57 81 22 45 104 92 52 96 11 33 98 56 93 76 94 65 8 34 88 71 39 90 16 102 19 43 17 24 85 36 66 46 53 18 15 55 64 62 10 7 67 28 42 87 21 13 99 74 35 40 12 9 54 103 60 49 20 100 27 82 29 50 26 31 32 4 89 > 30 1 -0.3 10 0.06 11 -0.15 12 0.66 16 -0.15 17 0.42 19 -0.29 2 -0.65 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.1 26 0.1 3 -0.57 31 0.15 34 0.15 4 -0.68 41 0.15 45 0.15 49 0.15 5 -0.05 50 0.5 51 0.4 52 0.15 53 0.15 54 0.15 6 0.09 7 0.09 9 -0.19 > 13.6 > 8 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 donor 3 2 3 12 anion 4 13 14 15 18 hydrophobe > 24 > 0 > 3 > 4 > 0 > 0 > 1 > 1 > 0098E3D900000001 > 19.4009 > 40.655 > 106641 1 9223234048488400986 10883706 142 18040154029162232103 12013929 2 18334858316381599786 12559415 90 17988922267264543713 14251764 46 18131069342168443223 14251920 1 18409166615776233535 14344974 52 9655568613484227446 15061470 23 18343300388235246880 15510794 2 18186525423071566955 21362267 2 16845276268255968153 21792934 111 17560796655056481784 232437 2 18260546735996227727 23581129 1 18409448089539582310 3092352 35 18410572912639307103 33684 2 18202846560519729174 4874694 18 16200435775160244439 57303763 39 11963688728459395953 67123 10 18410855486873892207 9663363 56 14692571017864987291 > 470.43 54.57 1.33 0.72 6.49 0.36 0 -5.89 2.54 2.13 0 0.06 -0.02 -0.97 > 905.067 > 285.6 > 2 5 10 $$$$