REMARK Name = BDB041693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.319 -1.263 -0.522 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.402 -2.257 -0.154 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.046 -2.051 0.002 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.481 -3.348 -0.033 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -1.429 -4.292 -0.078 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 0.950 -3.744 -0.070 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.459 -0.679 -0.038 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -1.557 0.353 0.303 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -2.604 -3.618 0.058 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -2.879 0.076 -0.463 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -3.567 1.010 -0.890 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.693 -0.628 0.955 0.00 0.00 -0.036 A ATOM 13 C LIG 1 1.946 -0.159 0.514 0.00 0.00 +0.027 A ATOM 14 C LIG 1 3.040 -0.054 1.383 0.00 0.00 +0.034 A ATOM 15 C LIG 1 2.876 -0.425 2.716 0.00 0.00 +0.023 A ATOM 16 C LIG 1 1.639 -0.884 3.175 0.00 0.00 +0.002 A ATOM 17 C LIG 1 0.553 -0.978 2.306 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 4.245 0.435 0.837 0.00 0.00 -0.282 N ATOM 19 H LIG 1 4.214 0.672 -0.144 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 5.451 0.632 1.479 0.00 0.00 +0.244 C ATOM 21 O LIG 1 5.678 0.395 2.659 0.00 0.00 -0.270 OA BRANCH 20 22 ATOM 22 C LIG 1 6.484 1.180 0.559 0.00 0.00 +0.011 C ATOM 23 C LIG 1 7.931 1.543 0.761 0.00 0.00 +0.044 C ATOM 24 C LIG 1 7.925 1.951 -0.727 0.00 0.00 +0.032 C ATOM 25 C LIG 1 6.465 1.541 -0.737 0.00 0.00 -0.018 C ENDBRANCH 20 22 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 26 ATOM 26 C LIG 1 -3.755 -4.316 0.522 0.00 0.00 +0.067 A ATOM 27 C LIG 1 -4.785 -3.647 1.198 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -5.890 -4.359 1.671 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -5.964 -5.739 1.489 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -4.929 -6.415 0.844 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -3.822 -5.709 0.370 0.00 0.00 +0.028 A ENDBRANCH 9 26 BRANCH 8 32 ATOM 32 N LIG 1 -1.190 1.772 0.165 0.00 0.00 -0.299 N ATOM 33 H LIG 1 -1.719 2.412 0.741 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -0.542 2.289 -0.934 0.00 0.00 +0.245 C ATOM 35 O LIG 1 0.043 1.620 -1.777 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -0.545 3.769 -1.053 0.00 0.00 +0.037 A ATOM 37 C LIG 1 0.615 4.403 -1.516 0.00 0.00 +0.025 A ATOM 38 C LIG 1 0.661 5.800 -1.645 0.00 0.00 +0.056 A ATOM 39 C LIG 1 -0.485 6.547 -1.328 0.00 0.00 +0.012 A ATOM 40 C LIG 1 -1.649 5.914 -0.886 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -1.683 4.526 -0.752 0.00 0.00 +0.013 A BRANCH 38 42 ATOM 42 C LIG 1 1.904 6.483 -2.159 0.00 0.00 +0.417 C ATOM 43 F LIG 1 1.870 6.679 -3.505 0.00 0.00 -0.166 F ATOM 44 F LIG 1 2.100 7.713 -1.606 0.00 0.00 -0.166 F ATOM 45 F LIG 1 3.044 5.779 -1.910 0.00 0.00 -0.166 F ENDBRANCH 38 42 ENDBRANCH 34 36 ENDBRANCH 8 32 BRANCH 1 47 ATOM 46 C LIG 1 -4.209 -1.527 -2.822 0.00 0.00 +0.025 C ATOM 47 C LIG 1 -4.517 -1.527 -1.329 0.00 0.00 +0.112 C ENDBRANCH 1 47 TORSDOF 8