49837921 -OEChem-04272401033D 58 60 0 1 0 0 0 0 0999 V2000 -4.3656 -0.7973 2.2817 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3424 0.2529 1.9627 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4268 2.7910 -0.0807 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6434 -2.3956 -1.5088 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0504 -0.2062 2.0333 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0706 0.6288 0.4583 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 1.1417 -0.1881 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 -0.1171 0.2819 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3992 2.2787 -0.8979 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8974 -0.4838 -1.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1873 0.7724 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4835 0.8897 0.5507 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5921 -0.4808 -3.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3165 -1.7333 -0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1699 0.0865 1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1461 1.6169 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7285 1.1807 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9658 -0.1064 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3512 1.9802 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8214 -1.2662 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 1.5199 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6289 -2.3749 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8383 -1.2751 1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1725 2.8097 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6520 0.6090 -0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4534 -3.4926 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 -2.3927 1.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4705 -3.5013 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4949 3.1363 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9531 1.0341 -1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9806 -1.9119 -2.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3472 -0.1936 3.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8186 -0.5444 -1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2723 0.8678 -0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8889 1.6415 -1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5870 1.9315 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3286 -1.3720 -3.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2932 0.3973 -3.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6812 -0.4564 -2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6430 -1.9274 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2684 -2.6219 -1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3421 -1.6521 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7442 -0.3211 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4177 3.0332 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8401 -1.2778 2.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5204 3.5564 0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 -0.3682 -1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3096 -4.3603 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4580 -2.4067 2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1127 -4.3712 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 4.1277 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 0.3718 -1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2027 -0.8412 -2.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8349 -2.4610 -3.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1201 -2.0685 -3.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2656 -0.2366 3.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6656 -1.0322 3.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 0.7396 3.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 45 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 22 1 0 0 0 0 4 31 1 0 0 0 0 5 23 1 0 0 0 0 5 32 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 43 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 8 17 1 0 0 0 0 8 18 2 0 0 0 0 9 29 2 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 44 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 24 29 1 0 0 0 0 24 46 1 0 0 0 0 25 30 2 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 49837921 > 1 > 1 23 20 19 26 14 29 35 5 34 6 13 32 28 38 17 18 3 36 30 22 27 33 9 15 10 37 12 16 31 11 24 21 4 25 8 7 2 > 38 1 -0.65 12 0.36 15 0.66 16 0.72 17 0.14 18 0.13 19 -0.3 2 -0.57 20 0.05 21 -0.02 22 0.08 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.16 3 -0.57 30 0.16 31 0.28 32 0.28 4 -0.36 43 0.37 44 0.15 45 0.5 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 6 -0.73 7 0.33 8 -0.57 9 -0.62 > 10 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 9 acceptor 3 1 2 15 anion 3 10 13 14 hydrophobe 3 7 8 18 cation 5 7 8 17 18 19 rings 6 20 22 23 26 27 28 rings 6 9 21 24 25 29 30 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 02F8776100000001 > 111.9332 > 66.034 > 10190206 1 18125722537350108980 11135926 11 18335703879119551053 11421498 54 17345497919476241456 11578080 2 16154258392055464886 12553582 1 18342176678903935505 13009979 54 17770507435065466808 140371 6 17547854058097704156 14347424 109 18266195941716388017 14790565 3 18121226642931347380 15250474 111 18271516542569802479 15324884 4 17619880905007500802 15537594 2 18201445774770109725 23559900 14 18118399544900773241 25222932 49 18043262421132083675 3178227 256 18336278924339590696 32027 91 16806710790499969227 404807 78 17755014534446516531 4340502 62 17313107488143409696 5104073 3 18189066313155561769 59755656 215 18187378635609936864 > 609.27 13.28 3.71 2.4 18.81 1.09 0.38 -2.01 -0.86 -5.72 -0.77 1.75 1.04 -1.92 > 1305.295 > 335.8 > 2 5 10 $$$$