REMARK Name = BDB010241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.475 -0.894 -0.990 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.206 -0.496 -1.392 0.00 0.00 +0.128 A ATOM 3 C LIG 1 0.407 -1.117 -2.465 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.629 -0.571 -2.721 0.00 0.00 -0.210 NA ATOM 5 C LIG 1 1.822 0.351 -1.796 0.00 0.00 +0.139 A ATOM 6 N LIG 1 -0.137 -2.121 -3.166 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -1.341 -2.479 -2.698 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.724 0.424 -0.955 0.00 0.00 -0.317 N ATOM 9 N LIG 1 -2.019 -1.922 -1.666 0.00 0.00 -0.205 NA ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -2.163 -0.261 0.046 0.00 0.00 -0.324 N ATOM 11 H LIG 1 -2.167 0.740 -0.139 0.00 0.00 +0.148 HD BRANCH 10 13 ATOM 12 C LIG 1 -4.283 0.369 1.047 0.00 0.00 +0.028 C ATOM 13 C LIG 1 -3.512 -0.764 0.361 0.00 0.00 +0.072 C BRANCH 13 14 ATOM 14 C LIG 1 -3.419 -2.022 1.237 0.00 0.00 +0.009 C ATOM 15 C LIG 1 -2.791 -1.945 2.659 0.00 0.00 +0.005 C ATOM 16 C LIG 1 -3.747 -3.089 3.059 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -4.684 -2.607 1.930 0.00 0.00 +0.005 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 7 18 ATOM 18 C LIG 1 -2.045 -3.616 -3.392 0.00 0.00 +0.375 C ATOM 19 O LIG 1 -3.146 -4.067 -3.118 0.00 0.00 -0.242 OA BRANCH 18 20 ATOM 20 O LIG 1 -1.336 -4.149 -4.413 0.00 0.00 -0.475 OA ATOM 21 H LIG 1 -1.908 -4.864 -4.757 0.00 0.00 +0.296 HD ENDBRANCH 18 20 ENDBRANCH 7 18 BRANCH 5 22 ATOM 22 C LIG 1 3.046 1.209 -1.691 0.00 0.00 +0.234 C BRANCH 22 23 ATOM 23 O LIG 1 4.156 0.401 -1.307 0.00 0.00 -0.368 OA BRANCH 23 24 ATOM 24 C LIG 1 4.228 0.144 0.091 0.00 0.00 +0.195 C BRANCH 24 25 ATOM 25 C LIG 1 5.418 -0.733 0.385 0.00 0.00 -0.022 A ATOM 26 C LIG 1 5.664 -1.880 -0.383 0.00 0.00 +0.006 A ATOM 27 C LIG 1 6.744 -2.714 -0.090 0.00 0.00 +0.000 A ATOM 28 C LIG 1 7.584 -2.416 0.980 0.00 0.00 +0.000 A ATOM 29 C LIG 1 7.345 -1.284 1.758 0.00 0.00 +0.000 A ATOM 30 C LIG 1 6.266 -0.448 1.465 0.00 0.00 +0.006 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 5 22 BRANCH 8 31 ATOM 31 C LIG 1 0.609 1.236 0.250 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 -0.250 2.469 0.075 0.00 0.00 -0.028 A ATOM 33 C LIG 1 -1.024 2.910 1.161 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -1.821 4.053 1.056 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -1.858 4.789 -0.136 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -1.065 4.367 -1.211 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -0.267 3.223 -1.107 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -2.701 6.037 -0.241 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -2.038 7.145 0.187 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -3.841 5.972 0.501 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -3.102 6.306 -1.515 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 8 31 TORSDOF 12