REMARK Name = BDB011914 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.409 -0.143 -0.947 0.00 0.00 +0.238 C ATOM 2 N LIG 1 0.346 0.539 -1.878 0.00 0.00 -0.280 N ATOM 3 C LIG 1 1.595 -0.061 -2.420 0.00 0.00 +0.193 C ATOM 4 C LIG 1 1.788 0.683 -3.720 0.00 0.00 -0.014 A ATOM 5 C LIG 1 0.783 1.639 -3.889 0.00 0.00 -0.025 A ATOM 6 C LIG 1 0.739 2.447 -5.015 0.00 0.00 +0.005 A ATOM 7 C LIG 1 1.725 2.279 -5.989 0.00 0.00 +0.000 A ATOM 8 C LIG 1 2.730 1.314 -5.828 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.764 0.505 -4.690 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -0.160 1.613 -2.736 0.00 0.00 +0.144 C ATOM 11 O LIG 1 0.016 -1.201 -0.467 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 12 ATOM 12 C LIG 1 2.824 0.035 -1.464 0.00 0.00 +0.242 C ATOM 13 N LIG 1 2.559 -0.389 -0.172 0.00 0.00 -0.279 N ATOM 14 H LIG 1 1.707 -0.944 -0.045 0.00 0.00 +0.155 HD ATOM 15 O LIG 1 3.955 0.296 -1.872 0.00 0.00 -0.273 OA BRANCH 13 16 ATOM 16 C LIG 1 3.451 -0.386 0.923 0.00 0.00 +0.105 A ATOM 17 C LIG 1 3.181 -1.275 1.970 0.00 0.00 +0.147 A ATOM 18 F LIG 1 2.125 -2.099 1.888 0.00 0.00 -0.203 F ATOM 19 C LIG 1 3.994 -1.349 3.102 0.00 0.00 +0.040 A ATOM 20 C LIG 1 5.099 -0.510 3.211 0.00 0.00 +0.006 A ATOM 21 C LIG 1 5.370 0.403 2.193 0.00 0.00 +0.040 A ATOM 22 C LIG 1 4.547 0.468 1.065 0.00 0.00 +0.147 A ATOM 23 F LIG 1 4.797 1.445 0.183 0.00 0.00 -0.203 F ENDBRANCH 13 16 ENDBRANCH 3 12 BRANCH 1 24 ATOM 24 C LIG 1 -1.754 0.469 -0.472 0.00 0.00 +0.166 C BRANCH 24 26 ATOM 25 C LIG 1 -3.396 -1.392 -0.504 0.00 0.00 +0.230 C ATOM 26 N LIG 1 -2.509 -0.593 0.186 0.00 0.00 -0.302 N ATOM 27 H LIG 1 -2.065 -1.067 0.971 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 -3.792 -1.123 -1.635 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 -3.780 -2.688 0.258 0.00 0.00 +0.137 C ATOM 30 C LIG 1 -5.163 -3.162 -0.182 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 -3.625 -3.668 2.490 0.00 0.00 +0.101 C ATOM 32 N LIG 1 -3.702 -2.436 1.719 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 -4.524 -1.902 2.005 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 24 26 BRANCH 24 34 ATOM 34 C LIG 1 -1.562 1.719 0.424 0.00 0.00 +0.045 C ATOM 35 C LIG 1 -2.916 2.367 0.759 0.00 0.00 +0.015 C BRANCH 34 36 ATOM 36 C LIG 1 -0.726 1.495 1.677 0.00 0.00 -0.042 A ATOM 37 C LIG 1 -1.222 0.812 2.797 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -0.430 0.634 3.934 0.00 0.00 +0.000 A ATOM 39 C LIG 1 0.864 1.146 3.973 0.00 0.00 +0.000 A ATOM 40 C LIG 1 1.369 1.834 2.873 0.00 0.00 +0.000 A ATOM 41 C LIG 1 0.584 2.000 1.730 0.00 0.00 +0.004 A ENDBRANCH 34 36 ENDBRANCH 24 34 ENDBRANCH 1 24 TORSDOF 8