REMARK Name = BDB035322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.480 1.480 1.546 0.00 0.00 +0.122 A ATOM 2 N LIG 1 2.766 0.440 2.107 0.00 0.00 -0.337 N ATOM 3 H LIG 1 3.059 -0.154 2.872 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 1.589 0.342 1.423 0.00 0.00 +0.133 A ATOM 5 C LIG 1 1.646 1.336 0.488 0.00 0.00 +0.108 A ATOM 6 C LIG 1 0.571 1.504 -0.407 0.00 0.00 +0.099 A ATOM 7 C LIG 1 -0.492 0.679 -0.291 0.00 0.00 +0.110 A ATOM 8 N LIG 1 -0.578 -0.344 0.683 0.00 0.00 -0.266 N ATOM 9 C LIG 1 0.490 -0.571 1.605 0.00 0.00 +0.282 A ATOM 10 O LIG 1 0.522 -1.385 2.521 0.00 0.00 -0.265 OA ATOM 11 N LIG 1 2.796 2.048 0.561 0.00 0.00 -0.230 NA ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -1.710 -1.227 0.733 0.00 0.00 +0.141 A ATOM 13 N LIG 1 -1.513 -2.510 1.096 0.00 0.00 -0.234 NA ATOM 14 C LIG 1 -2.535 -3.399 1.071 0.00 0.00 +0.047 A ATOM 15 C LIG 1 -3.809 -2.986 0.682 0.00 0.00 +0.032 A ATOM 16 C LIG 1 -4.058 -1.653 0.335 0.00 0.00 -0.012 A ATOM 17 C LIG 1 -2.975 -0.769 0.369 0.00 0.00 +0.055 A BRANCH 16 18 ATOM 18 C LIG 1 -5.425 -1.211 -0.025 0.00 0.00 -0.005 A ATOM 19 C LIG 1 -5.744 -0.494 -1.202 0.00 0.00 +0.047 A ATOM 20 C LIG 1 -7.067 -0.121 -1.491 0.00 0.00 +0.052 A ATOM 21 C LIG 1 -8.078 -0.438 -0.597 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -9.337 -0.074 -0.870 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -7.801 -1.121 0.577 0.00 0.00 +0.039 A ATOM 24 C LIG 1 -6.487 -1.505 0.858 0.00 0.00 +0.012 A BRANCH 19 25 ATOM 25 C LIG 1 -4.707 -0.126 -2.197 0.00 0.00 +0.247 C ATOM 26 N LIG 1 -4.620 1.208 -2.526 0.00 0.00 -0.292 N ATOM 27 C LIG 1 -4.993 2.396 -1.767 0.00 0.00 +0.146 C ATOM 28 C LIG 1 -3.583 2.932 -2.069 0.00 0.00 +0.200 C ATOM 29 F LIG 1 -2.698 2.813 -1.047 0.00 0.00 -0.242 F ATOM 30 C LIG 1 -3.486 1.862 -3.171 0.00 0.00 +0.146 C ATOM 31 O LIG 1 -3.985 -0.989 -2.681 0.00 0.00 -0.270 OA ENDBRANCH 19 25 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 -2.203 -4.822 1.475 0.00 0.00 +0.038 C ATOM 33 C LIG 1 -3.204 -5.724 2.157 0.00 0.00 +0.010 C ATOM 34 C LIG 1 -2.784 -6.007 0.743 0.00 0.00 +0.010 C ENDBRANCH 14 32 ENDBRANCH 8 12 BRANCH 6 35 ATOM 35 C LIG 1 0.726 2.566 -1.441 0.00 0.00 +0.421 C ATOM 36 F LIG 1 1.835 2.410 -2.212 0.00 0.00 -0.166 F ATOM 37 F LIG 1 0.767 3.818 -0.916 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -0.323 2.569 -2.316 0.00 0.00 -0.166 F ENDBRANCH 6 35 BRANCH 1 39 ATOM 39 C LIG 1 4.840 1.872 2.047 0.00 0.00 +0.158 C BRANCH 39 43 ATOM 40 C LIG 1 8.220 3.092 -0.439 0.00 0.00 +0.009 C ATOM 41 C LIG 1 7.321 1.909 -0.805 0.00 0.00 +0.000 C ATOM 42 C LIG 1 5.930 2.024 -0.144 0.00 0.00 +0.088 C ATOM 43 N LIG 1 5.966 1.454 1.203 0.00 0.00 -0.295 NA ATOM 44 C LIG 1 6.200 0.006 1.192 0.00 0.00 +0.085 C ATOM 45 C LIG 1 7.021 -0.473 -0.014 0.00 0.00 +0.016 C ATOM 46 C LIG 1 8.026 0.584 -0.454 0.00 0.00 +0.006 C ENDBRANCH 39 43 ENDBRANCH 1 39 TORSDOF 7