70167614 -OEChem-04262413063D 68 71 0 0 0 0 0 0 0999 V2000 5.4477 -0.1623 1.2067 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5490 0.6352 -1.2225 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7543 1.5645 0.3055 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 -1.2211 -0.1806 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4376 3.3077 -0.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3928 1.2802 -0.3626 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9369 2.2939 0.3285 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1655 1.8255 -0.0761 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4632 1.1349 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1134 -0.2359 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3235 2.2216 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6868 2.8973 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9494 0.8688 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7540 2.2405 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0999 -2.5486 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1076 1.5106 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9228 3.5662 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0267 -3.5824 -0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0848 2.9037 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3649 0.7855 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 3.1277 1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 1.3710 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3512 -4.9626 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7306 0.7325 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8114 3.1458 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8792 1.3889 -0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5424 2.2764 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6208 -5.8055 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6733 -5.3961 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7513 1.8287 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8449 -0.3969 -1.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 -7.0819 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0235 -6.6724 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0513 -7.5153 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8447 1.5013 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3081 1.1725 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9128 -0.2536 1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7527 -0.5243 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8932 -0.1679 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3688 -0.9655 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5614 -2.8327 1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1272 -2.5553 0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 4.6100 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0533 -3.5984 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6110 -3.3054 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0099 3.4504 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8628 3.8111 1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9895 0.6816 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9268 0.3181 0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2017 1.9841 -1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3152 3.8421 1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3745 0.6890 -1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -5.4783 0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4399 -4.7478 -0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7712 1.4319 -0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6734 2.6279 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5939 2.2812 -1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8501 -0.8308 -1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1301 -1.1969 -1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6345 -0.0403 -2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3503 2.9663 0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0274 -7.7381 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0530 -7.0098 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3240 -8.5090 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3340 2.5832 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5827 1.7192 -1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1350 1.2010 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0679 0.1373 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 35 2 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 4 40 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 20 1 0 0 0 0 6 24 1 0 0 0 0 6 50 1 0 0 0 0 7 27 1 0 0 0 0 7 35 1 0 0 0 0 7 61 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 8 65 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 12 17 1 0 0 0 0 13 16 2 0 0 0 0 13 39 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 17 43 1 0 0 0 0 18 23 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 21 25 1 0 0 0 0 21 47 1 0 0 0 0 22 26 2 0 0 0 0 22 48 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 24 31 1 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 28 32 1 0 0 0 0 28 53 1 0 0 0 0 29 33 2 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 34 2 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 M END > 70167614 > 1.2 > 1 30 13 37 3 20 31 22 28 40 34 5 19 26 18 14 6 33 2 25 15 23 17 27 9 11 7 38 12 4 39 36 21 8 29 32 24 41 10 16 35 > 50 1 -0.57 10 0.45 11 0.17 12 0.14 13 -0.18 14 0.05 15 0.27 16 0.01 17 -0.11 18 0.14 19 -0.15 2 -0.57 20 0.62 21 -0.15 22 -0.15 23 -0.14 24 0.3 25 -0.15 26 -0.15 27 0.12 28 -0.15 29 -0.15 3 0.33 32 -0.15 33 -0.15 34 -0.15 35 0.69 36 0.3 39 0.15 4 -0.9 40 0.36 43 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.73 61 0.37 62 0.15 63 0.15 64 0.15 65 0.37 7 -0.55 8 -0.73 9 -0.33 > 12 > 13 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 1 6 donor 1 7 donor 1 8 donor 3 24 30 31 hydrophobe 3 3 5 12 cation 5 3 5 9 11 12 rings 6 14 21 22 25 26 27 rings 6 23 28 29 32 33 34 rings 6 3 12 13 16 17 19 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 042EAC3E00000001 > 81.8165 > 66.135 > 10050765 1 18122906701642811992 102385 1 17834113422175722832 10319688 140 18266175021004132003 11062273 19 17758949334174048020 11135926 11 18411128114302882709 11719270 70 18411130312856691657 11991303 11 18187649158082277182 1361 2 18339923693383728210 13692114 37 18341036515341793715 15131766 46 15070342418082114028 15400415 2 18410570722016478269 15890870 6 18410854369971366381 16090146 7 18271260356334436592 16993438 75 18118403084909049171 18365409 1 18337674225610703902 18681886 176 18408598188569496305 19319366 153 18342728595170496957 20028762 73 18271803493128908805 22956985 138 17762048848583414786 335352 9 18409171013391085708 3383291 50 18411983572439359408 3418910 222 16681483885683895306 4017518 198 18409172094999423542 44426701 170 18055907951951271727 6679774 75 18264750138927026651 > 699.24 19.75 11.13 0.95 2.5 37.43 0.01 -23.95 6.51 -8.07 -1.48 0.09 -0.05 -0.36 > 1498.615 > 388.2 > 2 5 10 $$$$