REMARK Name = BDB009951 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.729 -1.573 -0.528 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.522 -0.920 -0.316 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.353 -1.302 -1.315 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.358 -2.255 -2.028 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.126 -2.938 -3.074 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.379 -2.589 -3.367 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.156 -1.659 -2.748 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.654 -0.975 -1.698 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.616 -2.418 -1.533 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 14 ATOM 10 C LIG 1 5.224 -1.319 1.809 0.00 0.00 +0.251 A ATOM 11 C LIG 1 4.684 -0.140 1.311 0.00 0.00 +0.185 A ATOM 12 F LIG 1 5.246 1.050 1.569 0.00 0.00 -0.200 F ATOM 13 C LIG 1 3.534 -0.194 0.532 0.00 0.00 +0.056 A ATOM 14 C LIG 1 2.941 -1.431 0.276 0.00 0.00 +0.039 A ATOM 15 C LIG 1 3.573 -2.563 0.790 0.00 0.00 +0.126 A ATOM 16 N LIG 1 4.686 -2.537 1.566 0.00 0.00 -0.218 NA BRANCH 10 18 ATOM 17 C LIG 1 6.885 -2.475 2.987 0.00 0.00 +0.279 C ATOM 18 O LIG 1 6.356 -1.214 2.592 0.00 0.00 -0.478 OA ENDBRANCH 10 18 ENDBRANCH 1 14 BRANCH 6 19 ATOM 19 C LIG 1 -2.051 -3.278 -4.525 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -1.575 -4.156 -5.223 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -3.310 -2.783 -4.705 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -3.478 -2.077 -4.039 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -2.406 0.028 -1.122 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -2.062 0.454 -0.276 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.862 0.005 -1.217 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -4.361 1.447 -1.130 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -4.388 -0.919 -0.144 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -4.247 -0.603 1.329 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -5.612 -0.638 0.697 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 30 ATOM 30 C LIG 1 0.180 -0.168 0.886 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 0.409 1.323 0.788 0.00 0.00 -0.028 A ATOM 32 C LIG 1 0.658 2.036 1.973 0.00 0.00 +0.006 A ATOM 33 C LIG 1 0.852 3.420 1.955 0.00 0.00 +0.013 A ATOM 34 C LIG 1 0.783 4.133 0.751 0.00 0.00 +0.055 A ATOM 35 C LIG 1 0.530 3.428 -0.433 0.00 0.00 +0.013 A ATOM 36 C LIG 1 0.337 2.043 -0.414 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 1.012 5.625 0.728 0.00 0.00 +0.417 C ATOM 38 F LIG 1 2.328 5.944 0.599 0.00 0.00 -0.166 F ATOM 39 F LIG 1 0.370 6.247 -0.301 0.00 0.00 -0.166 F ATOM 40 F LIG 1 0.583 6.246 1.862 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 10