11954042 -OEChem-04192423053D 56 56 0 1 0 0 0 0 0999 V2000 2.1029 1.9752 -1.9085 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7506 3.7614 1.0283 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5400 0.7646 3.4762 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0584 0.6065 1.2608 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9927 1.5383 -2.7029 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8697 2.6875 -1.7449 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4738 0.1770 -2.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0277 2.5220 -0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3023 2.6978 -0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1338 2.5162 0.7071 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9731 -0.9250 -3.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2258 1.4621 0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6711 0.0346 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7266 -1.0437 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6343 -2.0037 -2.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1942 -2.4680 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9578 -2.2443 -1.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2753 -3.4995 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9122 -3.0892 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3765 -2.1646 1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6528 -3.0540 0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6552 -0.8342 1.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3378 0.0770 2.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 0.5060 2.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9882 1.7597 -3.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8422 3.6853 -2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6322 -0.0323 -1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6168 0.2024 -2.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5378 2.2381 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8201 2.9932 -1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5151 2.2412 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 -0.8410 -4.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7236 1.6193 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0088 1.5864 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8481 -0.0951 -0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 -0.1152 1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5695 -0.8948 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1200 -0.9155 -0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9415 -2.7612 -3.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3567 -2.6273 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8139 -2.6104 1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9040 -2.8014 -1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1643 -1.3094 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3635 3.9898 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1180 -3.3855 0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6516 -3.4010 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8737 -4.5108 0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 -3.7961 -1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4100 -1.9960 1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4598 -2.7079 2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1220 -3.7024 1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3518 -1.0545 2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5335 -0.2953 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7385 0.9796 3.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 -0.4539 3.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4332 1.0396 3.1780 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 10 1 0 0 0 0 2 44 1 0 0 0 0 3 24 1 0 0 0 0 3 56 1 0 0 0 0 4 24 2 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 8 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 15 2 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 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 17 43 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 2 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 M END > 11954042 > 1.6 > 1 46 4 84 74 48 68 86 115 102 106 16 93 22 103 75 49 51 23 59 28 82 65 99 78 56 2 47 70 63 37 15 113 53 123 40 122 31 76 19 79 36 3 87 117 42 107 34 20 43 39 72 10 114 90 27 101 45 8 18 17 104 29 112 60 97 91 61 62 119 71 52 26 12 6 105 25 69 85 35 50 120 58 54 5 108 32 55 13 38 88 94 110 64 98 92 118 30 81 83 14 121 116 11 77 33 111 44 7 80 24 9 41 73 96 109 89 100 95 57 66 21 67 > 28 1 -0.3 10 0.42 11 -0.29 15 -0.29 17 0.28 19 -0.29 2 -0.68 20 0.14 21 -0.29 23 0.06 24 0.66 25 0.1 26 0.1 29 0.15 3 -0.65 30 0.15 32 0.15 39 0.15 4 -0.57 44 0.4 48 0.15 5 -0.05 51 0.15 56 0.5 6 0.09 7 0.23 8 -0.19 9 -0.29 > 14.6 > 9 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 12 13 14 16 hydrophobe 4 20 21 22 23 hydrophobe > 24 > 1 > 2 > 3 > 0 > 0 > 1 > 1 > 00B6677A00000001 > 16.9997 > 45.73 > 10816530 145 17030175761789665818 11112662 9 15910216550515776995 11244481 83 17842551838778741144 12156800 1 18411707586514956334 133893 2 16298674966186050873 14114207 22 16446138278991070016 15664445 248 18055650657570799817 20600515 1 17605528030094131379 23419403 2 17632308834758941974 35225 105 15694573625125776077 3524813 1 14945894782290466905 469060 322 17254491427743866810 539174 4 13538196886715285340 58250162 1 18263663787231609887 > 470.43 5.53 4.93 3.74 5.91 0.3 -0.58 -1.91 -2.1 2.89 0.93 -5.19 0.08 -0.29 > 903.693 > 285.8 > 2 5 10 $$$$