REMARK Name = BDB046303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.262 0.242 -2.064 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.587 -1.159 -1.759 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 0.014 -1.772 -2.306 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.286 -1.312 -0.788 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.218 0.566 -1.665 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 1.399 0.168 -0.300 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 2.117 0.734 0.059 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 2.232 -0.178 -2.561 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 3.717 0.260 -2.503 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 4.207 0.414 -1.064 0.00 0.00 +0.216 C ATOM 11 N LIG 1 5.062 -0.582 -0.645 0.00 0.00 -0.315 N ATOM 12 H LIG 1 5.381 -1.276 -1.307 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 3.821 1.324 -0.333 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 5.614 -0.627 0.698 0.00 0.00 +0.110 C BRANCH 14 15 ATOM 15 C LIG 1 5.085 -1.813 1.544 0.00 0.00 -0.015 C ATOM 16 C LIG 1 5.498 -3.153 0.902 0.00 0.00 +0.013 C ATOM 17 C LIG 1 3.542 -1.772 1.611 0.00 0.00 +0.013 C BRANCH 15 18 ATOM 18 C LIG 1 5.609 -1.711 3.009 0.00 0.00 +0.043 C BRANCH 18 19 ATOM 19 C LIG 1 7.110 -1.703 3.198 0.00 0.00 -0.044 A ATOM 20 C LIG 1 7.813 -0.491 3.261 0.00 0.00 +0.042 A ATOM 21 C LIG 1 9.193 -0.495 3.439 0.00 0.00 +0.124 A ATOM 22 F LIG 1 9.852 0.670 3.495 0.00 0.00 -0.205 F ATOM 23 C LIG 1 9.899 -1.686 3.560 0.00 0.00 +0.038 A ATOM 24 C LIG 1 9.211 -2.897 3.507 0.00 0.00 +0.003 A ATOM 25 C LIG 1 7.824 -2.905 3.330 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 26 ATOM 26 C LIG 1 4.092 1.462 -3.413 0.00 0.00 -0.005 C ATOM 27 C LIG 1 3.315 2.754 -3.170 0.00 0.00 +0.008 C ATOM 28 C LIG 1 5.599 1.747 -3.362 0.00 0.00 +0.008 C ENDBRANCH 9 26 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 29 ATOM 29 C LIG 1 -1.225 1.185 -1.311 0.00 0.00 +0.025 C BRANCH 29 30 ATOM 30 C LIG 1 -2.758 1.079 -1.555 0.00 0.00 -0.003 C BRANCH 30 31 ATOM 31 C LIG 1 -3.258 1.290 -3.018 0.00 0.00 -0.014 C ATOM 32 C LIG 1 -3.143 0.084 -3.954 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -2.624 2.521 -3.677 0.00 0.00 +0.007 C ENDBRANCH 30 31 BRANCH 30 34 ATOM 34 C LIG 1 -3.371 -0.159 -0.852 0.00 0.00 +0.039 C BRANCH 34 39 ATOM 35 C LIG 1 -6.688 0.988 0.674 0.00 0.00 +0.162 A ATOM 36 C LIG 1 -7.612 0.211 -0.051 0.00 0.00 +0.162 A ATOM 37 C LIG 1 -7.150 -0.687 -1.017 0.00 0.00 +0.049 A ATOM 38 C LIG 1 -5.781 -0.809 -1.273 0.00 0.00 +0.007 A ATOM 39 C LIG 1 -4.855 -0.033 -0.572 0.00 0.00 -0.043 A ATOM 40 C LIG 1 -5.320 0.863 0.404 0.00 0.00 +0.053 A BRANCH 36 41 ATOM 41 O LIG 1 -8.935 0.388 0.273 0.00 0.00 -0.491 OA ATOM 42 C LIG 1 -9.900 -0.308 -0.504 0.00 0.00 +0.277 C ENDBRANCH 36 41 BRANCH 35 43 ATOM 43 O LIG 1 -7.224 1.845 1.601 0.00 0.00 -0.488 OA BRANCH 43 44 ATOM 44 C LIG 1 -6.381 2.425 2.594 0.00 0.00 +0.231 C BRANCH 44 45 ATOM 45 C LIG 1 -6.007 1.429 3.688 0.00 0.00 +0.069 C BRANCH 45 46 ATOM 46 C LIG 1 -7.239 0.819 4.351 0.00 0.00 +0.163 C BRANCH 46 48 ATOM 47 C LIG 1 -6.546 -1.362 4.980 0.00 0.00 +0.193 C ATOM 48 O LIG 1 -6.861 -0.048 5.423 0.00 0.00 -0.383 OA ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 34 39 ENDBRANCH 30 34 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 22