REMARK Name = BDB037454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.759 -2.189 -0.993 0.00 0.00 +0.090 A ATOM 2 C LIG 1 -0.902 -1.121 -0.647 0.00 0.00 +0.027 A ATOM 3 C LIG 1 0.582 -1.009 -0.649 0.00 0.00 +0.083 C ATOM 4 C LIG 1 0.980 0.472 -0.480 0.00 0.00 +0.172 C ATOM 5 C LIG 1 0.118 1.177 0.594 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -1.282 1.036 0.491 0.00 0.00 -0.252 N ATOM 7 O LIG 1 0.659 1.868 1.465 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -1.732 -0.109 -0.200 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -3.026 -0.524 -0.516 0.00 0.00 -0.218 N ATOM 10 N LIG 1 -3.045 -1.859 -0.795 0.00 0.00 -0.167 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 1.105 -1.953 0.429 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.691 -1.904 1.774 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.228 -2.781 2.719 0.00 0.00 +0.038 A ATOM 14 C LIG 1 2.187 -3.708 2.332 0.00 0.00 +0.123 A ATOM 15 F LIG 1 2.700 -4.545 3.241 0.00 0.00 -0.205 F ATOM 16 C LIG 1 2.623 -3.773 1.016 0.00 0.00 +0.038 A ATOM 17 C LIG 1 2.088 -2.898 0.070 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 -4.218 0.224 -0.715 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -5.462 -0.420 -0.628 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -6.639 0.300 -0.840 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -6.581 1.656 -1.158 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.346 2.290 -1.282 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.166 1.573 -1.074 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 2.395 0.676 -0.163 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.588 1.256 0.649 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.390 0.354 -1.053 0.00 0.00 +0.245 C ATOM 27 O LIG 1 3.162 -0.140 -2.151 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.785 0.649 -0.627 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.163 0.655 0.722 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.492 0.933 1.088 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.438 1.182 0.081 0.00 0.00 +0.012 A ATOM 32 C LIG 1 7.066 1.159 -1.264 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.744 0.889 -1.618 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 6.910 0.916 2.539 0.00 0.00 +0.417 C ATOM 35 F LIG 1 7.892 1.817 2.820 0.00 0.00 -0.166 F ATOM 36 F LIG 1 5.887 1.204 3.391 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.389 -0.297 2.925 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 1 39 ATOM 38 C LIG 1 -1.563 -4.631 -0.422 0.00 0.00 +0.035 C ATOM 39 C LIG 1 -1.400 -3.565 -1.503 0.00 0.00 +0.128 C BRANCH 39 40 ATOM 40 N LIG 1 -2.314 -3.857 -2.640 0.00 0.00 -0.274 N ATOM 41 H LIG 1 -3.256 -3.494 -2.440 0.00 0.00 +0.158 HD BRANCH 40 42 ATOM 42 C LIG 1 -2.137 -4.851 -3.510 0.00 0.00 +0.167 C ATOM 43 N LIG 1 -1.978 -5.721 -4.255 0.00 0.00 -0.174 NA ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 1 39 BRANCH 6 44 ATOM 44 C LIG 1 -2.090 1.734 1.509 0.00 0.00 +0.144 C BRANCH 44 45 ATOM 45 C LIG 1 -1.961 3.265 1.510 0.00 0.00 +0.192 C BRANCH 45 46 ATOM 46 O LIG 1 -2.353 3.799 0.257 0.00 0.00 -0.285 OA BRANCH 46 47 ATOM 47 P LIG 1 -2.914 5.295 0.248 0.00 0.00 +0.472 P ATOM 48 O LIG 1 -2.045 6.350 0.832 0.00 0.00 -0.228 OA BRANCH 47 49 ATOM 49 O LIG 1 -3.280 5.536 -1.286 0.00 0.00 -0.303 OA ATOM 50 H LIG 1 -2.491 5.793 -1.796 0.00 0.00 +0.222 HD ENDBRANCH 47 49 BRANCH 47 51 ATOM 51 O LIG 1 -4.359 5.186 0.914 0.00 0.00 -0.303 OA ATOM 52 H LIG 1 -4.770 6.064 1.002 0.00 0.00 +0.222 HD ENDBRANCH 47 51 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 6 44 TORSDOF 14