REMARK Name = BDB022811 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.328 2.582 -0.016 0.00 0.00 +0.014 C ATOM 2 C LIG 1 -0.296 1.095 0.386 0.00 0.00 -0.001 C ATOM 3 C LIG 1 -0.894 0.848 1.791 0.00 0.00 +0.151 C ATOM 4 C LIG 1 -2.423 0.864 1.609 0.00 0.00 +0.166 C ATOM 5 C LIG 1 -2.657 0.506 0.127 0.00 0.00 +0.119 C ATOM 6 C LIG 1 -1.258 0.260 -0.480 0.00 0.00 +0.037 C ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -3.637 -0.562 -0.032 0.00 0.00 -0.339 N ATOM 8 C LIG 1 -5.006 -0.361 -0.093 0.00 0.00 +0.090 A ATOM 9 C LIG 1 -5.613 -1.607 -0.295 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -7.019 -1.685 -0.428 0.00 0.00 +0.126 A ATOM 11 N LIG 1 -7.764 -0.560 -0.338 0.00 0.00 -0.237 NA ATOM 12 C LIG 1 -7.151 0.626 -0.125 0.00 0.00 +0.153 A ATOM 13 C LIG 1 -4.564 -2.568 -0.303 0.00 0.00 +0.031 A ATOM 14 C LIG 1 -5.785 0.790 0.010 0.00 0.00 +0.165 A ATOM 15 F LIG 1 -5.254 1.994 0.258 0.00 0.00 -0.202 F ATOM 16 C LIG 1 -3.374 -1.906 -0.102 0.00 0.00 +0.087 A BRANCH 10 17 ATOM 17 N LIG 1 -7.704 -2.875 -0.620 0.00 0.00 -0.343 N ATOM 18 H LIG 1 -8.688 -2.749 -0.413 0.00 0.00 +0.144 HD ATOM 19 H LIG 1 -7.261 -3.689 -0.218 0.00 0.00 +0.144 HD ENDBRANCH 10 17 ENDBRANCH 5 7 BRANCH 3 20 ATOM 20 O LIG 1 -0.465 1.801 2.750 0.00 0.00 -0.389 OA ATOM 21 H LIG 1 -1.176 2.475 2.780 0.00 0.00 +0.210 HD ENDBRANCH 3 20 BRANCH 4 22 ATOM 22 O LIG 1 -2.917 2.177 1.915 0.00 0.00 -0.387 OA ATOM 23 H LIG 1 -3.869 2.192 1.692 0.00 0.00 +0.210 HD ENDBRANCH 4 22 BRANCH 2 24 ATOM 24 C LIG 1 1.159 0.561 0.331 0.00 0.00 +0.014 C BRANCH 24 25 ATOM 25 C LIG 1 1.822 0.636 -1.051 0.00 0.00 +0.036 C BRANCH 25 26 ATOM 26 C LIG 1 3.182 -0.019 -1.047 0.00 0.00 -0.045 A ATOM 27 C LIG 1 4.313 0.699 -0.624 0.00 0.00 +0.032 A ATOM 28 C LIG 1 5.581 0.132 -0.592 0.00 0.00 +0.073 A ATOM 29 C LIG 1 5.717 -1.211 -0.997 0.00 0.00 +0.001 A ATOM 30 C LIG 1 6.996 -1.776 -0.965 0.00 0.00 +0.013 A ATOM 31 C LIG 1 8.074 -1.007 -0.540 0.00 0.00 +0.044 A ATOM 32 C LIG 1 7.844 0.301 -0.153 0.00 0.00 +0.117 A ATOM 33 C LIG 1 4.595 -1.944 -1.417 0.00 0.00 +0.010 A ATOM 34 N LIG 1 6.628 0.871 -0.180 0.00 0.00 -0.232 NA ATOM 35 C LIG 1 3.334 -1.350 -1.440 0.00 0.00 +0.004 A BRANCH 32 36 ATOM 36 N LIG 1 8.898 1.111 0.264 0.00 0.00 -0.343 N ATOM 37 H LIG 1 9.410 0.686 1.028 0.00 0.00 +0.144 HD ATOM 38 H LIG 1 8.490 2.003 0.534 0.00 0.00 +0.144 HD ENDBRANCH 32 36 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 2 24 TORSDOF 8