REMARK Name = BDB041014 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.163 1.962 -0.494 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.882 0.759 -0.639 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.696 -0.138 -1.675 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.865 -0.934 -1.673 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.649 -0.645 -0.630 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -3.309 -1.953 -2.660 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.558 0.009 -2.630 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.550 0.880 -1.994 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -2.947 0.259 0.105 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.091 2.158 -1.404 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.362 3.273 -1.669 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.085 -1.367 -3.074 0.00 0.00 -0.037 A ATOM 13 C LIG 1 0.178 -2.420 -2.177 0.00 0.00 +0.007 A ATOM 14 C LIG 1 0.632 -3.657 -2.638 0.00 0.00 +0.038 A ATOM 15 C LIG 1 0.836 -3.850 -3.997 0.00 0.00 +0.123 A ATOM 16 F LIG 1 1.270 -5.038 -4.438 0.00 0.00 -0.205 F ATOM 17 C LIG 1 0.597 -2.828 -4.905 0.00 0.00 +0.038 A ATOM 18 C LIG 1 0.142 -1.590 -4.446 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -3.284 0.451 1.473 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -4.576 0.132 1.916 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -4.917 0.296 3.260 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.968 0.757 4.170 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -2.672 1.043 3.742 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -2.326 0.882 2.398 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 1.289 0.236 -0.894 0.00 0.00 -0.299 N ATOM 26 H LIG 1 0.751 -0.008 -0.073 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.645 0.429 -0.744 0.00 0.00 +0.245 C ATOM 28 O LIG 1 3.343 1.009 -1.565 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 3.244 -0.081 0.520 0.00 0.00 +0.037 A ATOM 30 C LIG 1 4.386 0.563 1.022 0.00 0.00 +0.019 A ATOM 31 C LIG 1 4.984 0.130 2.214 0.00 0.00 -0.015 A ATOM 32 C LIG 1 6.218 0.794 2.743 0.00 0.00 +0.047 C ATOM 33 C LIG 1 4.438 -0.974 2.873 0.00 0.00 +0.126 A ATOM 34 F LIG 1 5.002 -1.423 4.003 0.00 0.00 -0.205 F ATOM 35 C LIG 1 3.315 -1.631 2.378 0.00 0.00 +0.039 A ATOM 36 C LIG 1 2.715 -1.188 1.198 0.00 0.00 +0.016 A ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 38 ATOM 37 C LIG 1 -0.825 3.854 1.111 0.00 0.00 +0.025 C ATOM 38 C LIG 1 -1.742 3.175 0.101 0.00 0.00 +0.112 C ENDBRANCH 1 38 TORSDOF 5