REMARK Name = BDB041685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.710 -1.001 -0.990 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.956 -1.332 0.144 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.802 -0.689 0.533 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.594 -1.069 1.878 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -1.524 -1.942 2.278 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 0.454 -0.607 2.822 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.081 0.272 -0.332 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -1.054 0.950 -1.313 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -2.167 -2.298 1.131 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -2.304 0.126 -1.728 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -3.010 0.580 -2.642 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 1.024 -0.561 -0.980 0.00 0.00 -0.036 A ATOM 13 C LIG 1 2.309 -0.548 -0.396 0.00 0.00 +0.027 A ATOM 14 C LIG 1 3.360 -1.305 -0.919 0.00 0.00 +0.034 A ATOM 15 C LIG 1 3.130 -2.072 -2.064 0.00 0.00 +0.023 A ATOM 16 C LIG 1 1.869 -2.100 -2.659 0.00 0.00 +0.002 A ATOM 17 C LIG 1 0.820 -1.355 -2.119 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 4.656 -1.345 -0.365 0.00 0.00 -0.282 N ATOM 19 H LIG 1 5.333 -1.894 -0.873 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 5.091 -0.772 0.815 0.00 0.00 +0.244 C ATOM 21 O LIG 1 4.391 -0.159 1.611 0.00 0.00 -0.270 OA BRANCH 20 22 ATOM 22 C LIG 1 6.542 -1.008 1.042 0.00 0.00 +0.011 C ATOM 23 C LIG 1 7.457 -0.671 2.189 0.00 0.00 +0.044 C ATOM 24 C LIG 1 8.573 -1.327 1.350 0.00 0.00 +0.032 C ATOM 25 C LIG 1 7.513 -1.556 0.290 0.00 0.00 -0.018 C ENDBRANCH 20 22 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 26 ATOM 26 C LIG 1 -2.788 -3.573 1.067 0.00 0.00 +0.067 A ATOM 27 C LIG 1 -3.284 -4.160 2.239 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -3.876 -5.423 2.192 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -3.952 -6.114 0.983 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -3.421 -5.552 -0.177 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -2.829 -4.288 -0.135 0.00 0.00 +0.028 A ENDBRANCH 9 26 BRANCH 8 32 ATOM 32 N LIG 1 -1.599 2.229 -0.809 0.00 0.00 -0.299 N ATOM 33 H LIG 1 -2.570 2.410 -1.042 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -0.783 3.332 -0.673 0.00 0.00 +0.245 C ATOM 35 O LIG 1 0.431 3.289 -0.828 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -1.456 4.623 -0.357 0.00 0.00 +0.037 A ATOM 37 C LIG 1 -0.805 5.815 -0.704 0.00 0.00 +0.025 A ATOM 38 C LIG 1 -1.393 7.060 -0.427 0.00 0.00 +0.056 A ATOM 39 C LIG 1 -2.636 7.092 0.223 0.00 0.00 +0.012 A ATOM 40 C LIG 1 -3.281 5.907 0.583 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -2.692 4.674 0.297 0.00 0.00 +0.013 A BRANCH 38 42 ATOM 42 C LIG 1 -0.678 8.339 -0.788 0.00 0.00 +0.417 C ATOM 43 F LIG 1 0.045 8.241 -1.938 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -1.526 9.390 -0.973 0.00 0.00 -0.166 F ATOM 45 F LIG 1 0.198 8.733 0.176 0.00 0.00 -0.166 F ENDBRANCH 38 42 ENDBRANCH 34 36 ENDBRANCH 8 32 BRANCH 1 47 ATOM 46 C LIG 1 -4.205 -2.213 -2.595 0.00 0.00 +0.025 C ATOM 47 C LIG 1 -4.067 -1.492 -1.259 0.00 0.00 +0.112 C ENDBRANCH 1 47 TORSDOF 8