REMARK Name = BDB038331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.342 -2.134 0.896 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.031 -1.898 0.706 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -0.649 -0.947 -0.177 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -1.578 -0.201 -0.888 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -2.947 -0.425 -0.694 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -3.317 -1.419 0.217 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.737 -0.752 -0.324 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.387 0.169 -1.131 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.951 1.017 -1.888 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.827 -0.035 -0.923 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.887 0.635 -1.505 0.00 0.00 +0.018 A ATOM 12 C LIG 1 5.188 0.263 -1.135 0.00 0.00 -0.032 A ATOM 13 C LIG 1 5.367 -0.792 -0.206 0.00 0.00 +0.017 A ATOM 14 C LIG 1 4.276 -1.467 0.379 0.00 0.00 +0.061 A ATOM 15 C LIG 1 3.000 -1.062 0.000 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.664 -1.574 0.438 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 4.474 -2.582 1.372 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.939 -3.756 0.939 0.00 0.00 -0.166 F ATOM 19 F LIG 1 5.780 -2.841 1.649 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.880 -2.318 2.568 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.388 0.957 -1.750 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.959 2.140 -1.104 0.00 0.00 -0.293 NA ATOM 23 C LIG 1 7.242 2.008 0.339 0.00 0.00 +0.123 C ATOM 24 C LIG 1 6.809 3.489 0.494 0.00 0.00 +0.194 C ATOM 25 F LIG 1 6.094 3.794 1.601 0.00 0.00 -0.243 F ATOM 26 C LIG 1 5.998 3.222 -0.801 0.00 0.00 +0.123 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 27 ATOM 27 C LIG 1 -3.958 0.367 -1.429 0.00 0.00 -0.007 A ATOM 28 C LIG 1 -5.011 1.072 -0.797 0.00 0.00 +0.027 A ATOM 29 C LIG 1 -5.961 1.757 -1.577 0.00 0.00 +0.012 A ATOM 30 C LIG 1 -5.868 1.781 -2.967 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -4.829 1.111 -3.598 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -3.889 0.410 -2.839 0.00 0.00 +0.009 A BRANCH 28 33 ATOM 33 C LIG 1 -5.186 1.118 0.655 0.00 0.00 +0.164 A ATOM 34 N LIG 1 -4.324 1.673 1.569 0.00 0.00 -0.317 N ATOM 35 C LIG 1 -3.095 2.380 1.327 0.00 0.00 +0.152 C ATOM 36 C LIG 1 -4.881 1.468 2.795 0.00 0.00 +0.225 A ATOM 37 N LIG 1 -6.033 0.858 2.658 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -6.232 0.650 1.314 0.00 0.00 -0.129 NA ENDBRANCH 28 33 ENDBRANCH 5 27 BRANCH 1 39 ATOM 39 N LIG 1 -2.630 -3.087 1.857 0.00 0.00 -0.329 N ATOM 40 H LIG 1 -1.752 -3.523 2.124 0.00 0.00 +0.147 HD BRANCH 39 42 ATOM 41 C LIG 1 -4.892 -3.677 2.548 0.00 0.00 +0.024 C ATOM 42 C LIG 1 -3.723 -4.021 1.639 0.00 0.00 +0.099 C ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 8