REMARK Name = BDB036761 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.119 0.847 0.748 0.00 0.00 +0.235 C ATOM 2 C LIG 1 -1.429 0.698 -0.065 0.00 0.00 +0.179 C ATOM 3 C LIG 1 -2.378 -0.289 0.631 0.00 0.00 +0.171 C ATOM 4 C LIG 1 -1.653 -1.619 0.919 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -0.421 -1.301 1.786 0.00 0.00 +0.175 C ATOM 6 O LIG 1 0.460 -0.409 1.091 0.00 0.00 -0.357 OA ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -3.624 -0.465 -0.105 0.00 0.00 -0.243 N ATOM 8 N LIG 1 -3.836 -1.541 -0.885 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 -5.069 -1.454 -1.363 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 -5.643 -0.306 -0.876 0.00 0.00 +0.113 A ATOM 11 C LIG 1 -4.737 0.328 -0.055 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 -6.994 0.119 -1.196 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.828 -0.732 -1.935 0.00 0.00 +0.048 A ATOM 14 C LIG 1 -9.125 -0.340 -2.248 0.00 0.00 +0.124 A ATOM 15 F LIG 1 -9.912 -1.165 -2.952 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -9.621 0.893 -1.844 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -8.804 1.752 -1.114 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -7.497 1.366 -0.791 0.00 0.00 +0.010 A ENDBRANCH 10 12 ENDBRANCH 3 7 BRANCH 1 21 ATOM 19 C LIG 1 2.642 1.308 1.700 0.00 0.00 +0.132 C ATOM 20 N LIG 1 2.177 1.863 0.436 0.00 0.00 -0.301 N ATOM 21 C LIG 1 0.894 1.681 -0.073 0.00 0.00 +0.247 C ATOM 22 O LIG 1 0.554 2.209 -1.139 0.00 0.00 -0.273 OA BRANCH 20 23 ATOM 23 C LIG 1 3.208 2.341 -0.492 0.00 0.00 +0.126 C BRANCH 23 24 ATOM 24 C LIG 1 3.599 1.333 -1.597 0.00 0.00 +0.123 C BRANCH 24 25 ATOM 25 N LIG 1 4.104 0.054 -1.066 0.00 0.00 -0.331 N ATOM 26 C LIG 1 3.154 -1.063 -1.055 0.00 0.00 +0.129 C BRANCH 25 27 ATOM 27 C LIG 1 5.390 -0.103 -0.564 0.00 0.00 +0.030 A ATOM 28 C LIG 1 6.352 0.922 -0.616 0.00 0.00 +0.026 A ATOM 29 C LIG 1 7.649 0.765 -0.103 0.00 0.00 +0.047 A ATOM 30 C LIG 1 8.013 -0.438 0.477 0.00 0.00 +0.117 A ATOM 31 C LIG 1 7.104 -1.478 0.547 0.00 0.00 +0.047 A ATOM 32 C LIG 1 5.813 -1.308 0.029 0.00 0.00 +0.026 A BRANCH 30 33 ATOM 33 O LIG 1 9.259 -0.638 0.989 0.00 0.00 -0.507 OA ATOM 34 H LIG 1 9.788 0.161 0.832 0.00 0.00 +0.292 HD ENDBRANCH 30 33 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 21 BRANCH 2 35 ATOM 35 O LIG 1 -2.068 1.985 -0.154 0.00 0.00 -0.387 OA ATOM 36 H LIG 1 -1.519 2.504 -0.784 0.00 0.00 +0.210 HD ENDBRANCH 2 35 BRANCH 4 37 ATOM 37 O LIG 1 -1.252 -2.247 -0.303 0.00 0.00 -0.387 OA ATOM 38 H LIG 1 -2.065 -2.450 -0.812 0.00 0.00 +0.210 HD ENDBRANCH 4 37 BRANCH 5 39 ATOM 39 C LIG 1 0.377 -2.540 2.236 0.00 0.00 +0.190 C BRANCH 39 40 ATOM 40 O LIG 1 1.005 -3.230 1.164 0.00 0.00 -0.392 OA ATOM 41 H LIG 1 1.460 -4.003 1.536 0.00 0.00 +0.210 HD ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 12