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-1.9310 -1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9396 -1.7757 0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6949 0.7275 1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3976 -0.5500 1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6105 -0.2035 0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9830 0.2509 1.3180 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1824 -0.5653 0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1219 1.7650 1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5160 -0.1193 1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0300 -2.0809 0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1564 0.8553 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9422 1.1833 -1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1945 -0.4257 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9893 -0.0242 0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1847 -1.5630 0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 -2.2697 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4084 3.0570 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2327 2.7479 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7801 -1.6246 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8870 -2.4819 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4472 2.1646 -1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5756 2.2128 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1047 3.1299 -0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3054 2.0770 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 -0.1136 -2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7987 0.9381 -2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8635 -0.8195 -3.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6771 -0.0074 -2.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1886 2.3461 -1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4690 2.9281 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9604 -1.8317 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1372 -2.6368 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9726 -1.4628 -2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3784 -0.4492 -1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8430 0.2931 -2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2159 -0.4529 -1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5526 1.1267 -0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8651 -2.4138 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2045 -2.2991 -1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6255 -2.2852 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2063 -2.6601 1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4736 -1.8285 -0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1404 1.6216 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8533 0.3403 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4502 -1.2619 0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9505 0.0808 2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2595 -0.3628 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2011 2.2939 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3728 2.0085 0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9161 2.1725 1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7411 0.9232 1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3444 -0.7233 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5028 -0.2225 2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9306 -2.6023 0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8591 -2.3537 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1967 -2.4633 0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 31 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 32 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 7 10 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 11 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 16 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 22 2 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 21 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 24 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 23 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 23 1 0 0 0 0 22 62 1 0 0 0 0 24 25 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 65 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 M END > 14537343 > 0.8 > 7 1 6 3 5 4 2 > 8 1 -0.57 15 -0.28 16 0.14 21 0.06 22 -0.14 23 0.49 62 0.15 9 0.14 > 6.8 > 9 1 1 acceptor 1 20 hydrophobe 1 27 hydrophobe 3 26 28 29 hydrophobe 5 13 19 24 25 26 hydrophobe 5 2 3 6 8 11 rings 6 2 3 4 5 7 10 rings 6 4 5 9 12 15 16 rings 6 9 15 17 21 22 23 rings > 29 > 8 > 0 > 0 > 0 > 0 > 1 > 5 > 00DDD27F00000007 > 89.6608 > 45.804 > 10 15 18273215318004398792 10533779 47 17845943931816490498 10693767 8 12324505568026543616 10906281 52 18269283511836755044 11297750 10 17342121225241921214 12035758 1 18273218603221843937 12166972 35 16877948260464218804 12236239 1 17675930893085741644 12596602 18 18334290968429491352 12838862 33 18412543185983718233 13140716 1 18196377141924646055 13540713 4 17983585108504470701 13540713 5 17981606275379331357 13668630 136 16443346472711963914 13673619 4 16370722643044253070 13685833 64 16370725950084635466 13782708 43 16877662391577617266 14251764 18 18187087282097331516 14849402 71 18268993266432324632 15510800 12 17241061928303477138 15961568 22 13183029509506084267 16994733 274 14189579611176311915 17349148 13 17676783027961983925 17980427 23 17703224126178393965 1813 80 17385450899105967996 20105231 36 18272091579305337566 2026 5 16298382453011833851 20567600 247 15430029959457611584 21033648 29 17560809792395711885 21150785 3 9079113358337925451 21267235 1 18338815441365558446 21637258 2 16153423965144662972 21756936 100 13901900129073036124 21792934 111 18341334396824906533 22122407 14 15554449647395805362 2215653 11 12035448341929002368 22224240 67 17346882247591547431 23522609 53 17679618642227580405 23559900 14 18198358255729979566 23569914 152 12399899063062535139 23569943 247 16953925429626390410 24771293 8 17774715480913998176 2838139 119 15267335228490978202 3383291 50 17967817166875237019 392239 28 17775565346908077848 397830 11 18342738494790617118 4093350 32 15625953006263958124 4340502 62 18202285797221944734 437815 12 13479133484540632902 5104073 3 18199755738808029274 59682541 35 18201999966678819826 59682541 52 11169912788870912970 6328613 192 10664104454075083162 6608658 132 11959743654626500299 9953998 17 17989203754682641707 > 590.94 20.44 2.17 1.65 19.27 0.39 -0.25 -5.03 14.86 -0.31 0.02 -0.27 -0.27 0.4 > 1228.104 > 336.4 > 2 5 10 $$$$