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-0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6296 1.6844 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8946 -0.3897 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2950 0.3133 0.4178 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6991 1.7474 0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2090 0.3581 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4564 -0.5063 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8106 0.1658 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5227 -0.4081 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9911 -0.7858 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9827 1.3955 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9295 -0.1335 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9597 -0.9256 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2212 0.9161 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2814 -0.6680 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5430 1.1736 -0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5730 0.3815 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0880 -1.1656 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7641 -0.7367 -1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0105 0.1345 1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2947 -0.3689 1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 1.2046 1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9696 2.3207 0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7538 -3.1305 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8937 -2.3295 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5634 2.4223 0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9915 2.0529 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8986 -2.4320 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0406 -1.8773 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1036 -2.4876 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2204 -2.9273 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6314 0.8217 -1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7504 -0.1816 -2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7383 1.5278 -1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2400 0.7085 -2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6937 2.5830 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9654 1.2464 1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 -2.8250 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 2.2346 -1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3839 1.2886 -2.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7809 0.6188 -2.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9043 -0.3137 -1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1307 -1.6273 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8390 2.1770 -0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0766 2.3332 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8870 -1.2270 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9162 -0.8166 1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1617 -0.0843 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8553 2.4141 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5717 2.3625 0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7512 1.4867 1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2192 0.7560 -1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2747 1.2073 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3736 -1.3997 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4517 -0.8677 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8148 0.4983 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8918 -1.6619 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9370 -0.2919 -0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0492 -1.1371 1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2583 2.1777 0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8697 1.1384 1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9781 1.8337 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7536 -1.7480 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4512 1.5576 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0836 -1.2846 0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7709 1.9907 -1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6021 0.5821 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 28 1 0 0 0 0 2 28 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 38 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 39 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 40 1 0 0 0 0 8 11 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 18 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 22 1 0 0 0 0 14 24 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 23 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 23 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 25 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 25 26 1 0 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 26 27 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 75 1 0 0 0 0 28 31 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 30 81 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 82 1 0 0 0 0 33 35 2 0 0 0 0 33 83 1 0 0 0 0 34 36 2 0 0 0 0 34 84 1 0 0 0 0 35 36 1 0 0 0 0 35 85 1 0 0 0 0 36 86 1 0 0 0 0 M END > 2723613 > 1 > 1 49 51 11 56 65 10 63 21 48 12 37 44 58 3 19 15 13 7 33 30 61 45 5 66 46 50 8 43 59 53 40 20 39 54 35 62 47 60 26 31 17 57 18 32 22 24 52 36 28 55 4 16 14 25 2 29 64 9 23 42 34 38 6 27 41 > 21 1 -0.43 13 0.14 16 -0.28 18 -0.29 2 -0.57 20 0.14 23 0.28 28 0.63 31 0.09 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 57 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 9 0.14 > 10 > 9 1 2 acceptor 1 24 hydrophobe 3 27 29 30 hydrophobe 5 14 22 25 26 27 hydrophobe 5 3 4 7 10 12 rings 6 3 4 5 6 8 11 rings 6 31 32 33 34 35 36 rings 6 5 6 9 13 16 18 rings 6 9 16 17 20 21 23 rings > 36 > 8 > 0 > 0 > 0 > 0 > 1 > 1 > 00298F1D00000001 > 110.9766 > 45.769 > 10 15 18334295366059101658 10076449 9 12757147982901965719 10165383 225 18412262835550103631 10299344 5 18334011701777763002 10580692 12 18343584023084251970 10883706 142 16415479355201848713 11409948 35 17346043260792061414 12013929 2 18409730659743555186 12144603 126 18260829297657589314 12522641 33 17346884446572956310 12664476 115 18413387636035112713 12741549 16 15574714698978288911 14251764 18 18408321099581452062 14251764 46 18410292510190577741 15061470 23 17676485039247905789 15064986 266 18190462847362168131 15247644 1 14851607670063024833 15347591 1 18121220045581479651 15461852 350 17346594213883180383 15840311 113 17749112236017126268 15890870 6 18412545409637723331 16067689 302 18341895139466435526 16087824 20 18413108342748775065 16728433 110 17022904570519108141 21781055 127 17560540446892370696 232437 2 18408885144371719281 23559900 14 18199176468939219432 24771293 8 18200882785898732457 24893992 56 18130503124198642659 3092352 35 18408040690004947258 335352 9 18341893012823711748 5381727 24 17418091044818275031 6691757 9 18060426832850260347 67123 10 18040434390903643032 9663363 56 15574713604151835524 > 729.12 40.2 1.83 1.02 16.88 0.29 -0.2 -2.59 5.33 0.59 0.04 -0.62 -0.16 -1.48 > 1535.201 > 409.2 > 2 5 10 $$$$