24944713 -OEChem-05072404283D 70 69 0 1 0 0 0 0 0999 V2000 1.2334 1.4382 0.6755 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7523 2.2458 -0.8573 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4823 2.5865 0.1958 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3828 1.5191 -0.8573 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1615 2.2802 -1.0696 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1913 3.6312 -0.3912 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8610 -1.0703 -0.3241 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2641 0.2378 0.4457 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8019 0.5670 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5554 -1.7454 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 -3.2808 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7324 -0.7193 -1.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5593 -0.6279 1.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3662 0.7617 -0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1501 1.8183 1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 1.4290 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 -3.6159 -1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6223 -3.9863 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1373 -3.8590 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4364 -1.1194 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9852 -0.0719 1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6219 0.6252 0.8297 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2917 -0.3922 -1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2186 -1.7340 -0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2811 -2.2439 0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6581 1.7140 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0898 1.1912 2.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 2.4210 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6816 -1.7758 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9854 0.0760 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6805 -1.2250 -0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4973 -1.5866 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7062 -0.4285 -2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9869 -1.5822 -2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 0.0869 -2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5741 -1.5113 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1171 -0.9126 2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6091 -0.3711 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8939 1.5720 -1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4307 1.0266 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3360 -0.1603 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7192 2.7235 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7659 1.7305 2.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2333 1.9733 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 -2.9845 -2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3128 -3.5075 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0388 -4.6590 -1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7996 -3.6656 1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4747 -5.0732 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5371 -3.8170 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 -3.6754 1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0535 -4.9406 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7692 -3.3925 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7679 0.6812 1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9083 -0.6086 2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8694 -0.1188 0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1669 0.0817 -0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6645 -1.1007 -1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7439 0.3789 -1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5327 -2.2029 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6644 -1.0102 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5405 -2.5224 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7022 -2.8135 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6316 -2.9469 -0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1617 -1.8388 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4018 2.4756 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9536 1.3052 -1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7434 1.9854 2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0320 0.4091 2.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0825 1.6046 2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 2 16 2 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 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 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 28 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 M END > 24944713 > 1.8 > 1 25 31 17 30 22 24 16 23 20 12 6 28 4 26 19 33 5 27 11 10 7 21 14 8 13 15 29 3 2 32 18 9 > 8 1 -0.15 16 0.66 2 -0.57 26 0.06 28 0.66 4 -0.15 6 -0.57 8 0.06 > 14 > 9 1 12 hydrophobe 1 2 acceptor 1 27 hydrophobe 1 6 acceptor 4 11 17 18 19 hydrophobe 4 20 21 22 26 hydrophobe 4 20 23 24 25 hydrophobe 4 9 13 14 15 hydrophobe 5 7 8 9 10 11 hydrophobe > 28 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 017CA04900000001 > 80.1527 > 46.005 > 11136131 41 18188201001968475626 11421498 54 17131838629501586312 12596602 18 17275107240816239513 13402501 40 18336264634661305547 13583140 156 17846489306146435009 20028762 73 18342739666958181398 20764821 26 18046087092183920775 21033648 29 12180135327528184700 21197605 99 18340769354996007082 21315764 371 18271817825429097825 21673915 165 18413108368359972535 23559900 14 17904475208721943576 3737641 26 18270127807485500423 373842 8 18263367043657374339 463206 1 18267868466226227555 469060 322 18261398866524761957 484989 97 18269287768551071134 5309563 4 18337954597308177317 59755656 215 18408600370717914935 6433294 58 18266459798146250023 > 541.01 14.24 4.79 1.44 10.92 3.25 0.07 0.6 2.06 -0.91 -0.35 -0.09 -0.03 0.34 > 1035.505 > 334.2 > 2 5 10 $$$$