REMARK Name = BDB009982 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.875 -1.195 -1.117 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.842 -0.863 -0.254 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.319 -1.424 -0.743 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.085 -2.070 -1.899 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.728 -2.784 -2.690 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.983 -2.825 -2.229 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.465 -2.229 -1.113 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.651 -1.488 -0.339 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.419 -1.907 -2.128 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 4.234 -1.791 -0.498 0.00 0.00 -0.037 A ATOM 11 C LIG 1 3.283 -0.841 -0.919 0.00 0.00 +0.024 A ATOM 12 C LIG 1 3.690 0.481 -1.161 0.00 0.00 +0.057 A ATOM 13 C LIG 1 5.012 0.883 -0.963 0.00 0.00 +0.121 A ATOM 14 C LIG 1 5.946 -0.049 -0.521 0.00 0.00 +0.046 A ATOM 15 C LIG 1 5.561 -1.373 -0.294 0.00 0.00 +0.008 A BRANCH 10 17 ATOM 16 C LIG 1 3.413 -3.465 1.195 0.00 0.00 +0.009 C ATOM 17 C LIG 1 3.886 -3.240 -0.234 0.00 0.00 +0.032 C ENDBRANCH 10 17 BRANCH 13 18 ATOM 18 O LIG 1 5.253 2.203 -1.227 0.00 0.00 -0.495 OA ATOM 19 C LIG 1 6.602 2.642 -1.128 0.00 0.00 +0.277 C ENDBRANCH 13 18 ENDBRANCH 1 11 BRANCH 6 20 ATOM 20 C LIG 1 -2.959 -3.622 -3.055 0.00 0.00 +0.375 C ATOM 21 O LIG 1 -2.723 -4.243 -4.078 0.00 0.00 -0.242 OA BRANCH 20 22 ATOM 22 O LIG 1 -4.221 -3.609 -2.560 0.00 0.00 -0.475 OA ATOM 23 H LIG 1 -4.722 -4.160 -3.194 0.00 0.00 +0.296 HD ENDBRANCH 20 22 ENDBRANCH 6 20 BRANCH 8 24 ATOM 24 N LIG 1 -2.128 -0.847 0.794 0.00 0.00 -0.324 N ATOM 25 H LIG 1 -1.686 0.056 0.918 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 -3.565 -0.780 1.101 0.00 0.00 +0.072 C ATOM 27 C LIG 1 -4.137 -2.153 1.453 0.00 0.00 +0.028 C BRANCH 26 28 ATOM 28 C LIG 1 -4.401 -0.084 0.015 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -5.770 0.495 0.475 0.00 0.00 +0.005 C ATOM 30 C LIG 1 -5.077 1.859 0.654 0.00 0.00 +0.001 C ATOM 31 C LIG 1 -4.011 1.379 -0.346 0.00 0.00 +0.005 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 8 24 BRANCH 2 32 ATOM 32 C LIG 1 1.000 -0.170 1.019 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 0.449 1.241 1.037 0.00 0.00 -0.028 A ATOM 34 C LIG 1 0.079 1.794 2.273 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -0.438 3.090 2.355 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -0.590 3.870 1.202 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -0.195 3.333 -0.030 0.00 0.00 +0.013 A ATOM 38 C LIG 1 0.319 2.035 -0.112 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -1.130 5.277 1.293 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -1.736 5.694 0.146 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -0.157 6.190 1.558 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -2.061 5.424 2.277 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 11