REMARK Name = BDB041708 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.876 0.407 0.966 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.028 -0.180 0.129 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.207 0.829 0.017 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.375 0.428 0.091 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.895 2.168 -0.283 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.586 2.595 -0.018 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.006 3.861 -0.124 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.649 3.745 -0.191 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.403 2.525 0.291 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.582 1.780 0.469 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.193 -1.639 -0.159 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.000 -0.898 -0.191 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.575 -0.372 0.979 0.00 0.00 -0.037 A ATOM 14 C LIG 1 0.091 -0.585 2.197 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.275 -1.320 2.245 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.817 -1.854 1.077 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 1.713 -2.251 -1.439 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 3.830 -1.165 -2.071 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.155 -2.231 -1.534 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.671 -2.948 -1.047 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 3.295 -0.170 -2.545 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 5.944 -2.428 -2.200 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.319 -1.259 -1.970 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 5.990 0.060 -1.655 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 7.379 -0.050 -1.166 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 7.449 -0.505 0.241 0.00 0.00 +0.113 C ATOM 27 C LIG 1 7.730 0.626 1.244 0.00 0.00 +0.175 C ATOM 28 O LIG 1 8.961 1.313 0.983 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 9.309 1.336 -0.409 0.00 0.00 +0.175 C ATOM 30 C LIG 1 8.083 1.242 -1.329 0.00 0.00 +0.113 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 31 ATOM 31 C LIG 1 -2.570 5.156 0.039 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -3.741 5.345 0.787 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -4.253 6.631 0.970 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -3.592 7.732 0.426 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.408 7.553 -0.288 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -1.889 6.271 -0.472 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -3.562 -1.431 0.690 0.00 0.00 -0.299 N ATOM 38 H LIG 1 -4.469 -1.346 1.141 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -3.244 -2.653 0.139 0.00 0.00 +0.245 C ATOM 40 O LIG 1 -2.437 -2.796 -0.773 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -3.973 -3.836 0.680 0.00 0.00 +0.037 A ATOM 42 C LIG 1 -4.057 -4.986 -0.119 0.00 0.00 +0.025 A ATOM 43 C LIG 1 -4.719 -6.136 0.343 0.00 0.00 +0.056 A ATOM 44 C LIG 1 -5.308 -6.111 1.616 0.00 0.00 +0.012 A ATOM 45 C LIG 1 -5.212 -4.975 2.422 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -4.540 -3.842 1.960 0.00 0.00 +0.013 A BRANCH 43 47 ATOM 47 C LIG 1 -4.827 -7.359 -0.533 0.00 0.00 +0.417 C ATOM 48 F LIG 1 -3.737 -7.545 -1.330 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -4.967 -8.514 0.177 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -5.899 -7.303 -1.370 0.00 0.00 -0.166 F ENDBRANCH 43 47 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 51 ATOM 51 C LIG 1 -4.914 2.921 -1.016 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -5.083 2.410 -2.443 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 11