REMARK Name = BDB039994 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.429 -0.740 0.117 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -3.881 -1.004 1.397 0.00 0.00 +0.018 A ATOM 3 C LIG 1 -2.497 -0.919 1.646 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -1.675 -0.566 0.580 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.191 -0.396 0.533 0.00 0.00 +0.150 C ATOM 6 N LIG 1 0.069 -0.025 -0.852 0.00 0.00 -0.263 N ATOM 7 C LIG 1 -1.117 0.031 -1.593 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -1.318 0.292 -2.765 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -2.212 -0.310 -0.676 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -3.568 -0.388 -0.936 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.381 0.238 -1.333 0.00 0.00 +0.037 A ATOM 12 C LIG 1 2.495 0.137 -0.476 0.00 0.00 +0.028 A ATOM 13 C LIG 1 3.837 0.386 -0.877 0.00 0.00 -0.032 A ATOM 14 C LIG 1 4.002 0.746 -2.227 0.00 0.00 +0.004 A ATOM 15 C LIG 1 2.919 0.855 -3.101 0.00 0.00 +0.002 A ATOM 16 C LIG 1 1.622 0.604 -2.656 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 5.084 0.242 0.212 0.00 0.00 +0.080 C ATOM 18 C LIG 1 4.791 0.870 1.610 0.00 0.00 +0.177 C ATOM 19 O LIG 1 4.426 -0.433 2.143 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.082 -1.083 1.023 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 6.440 0.591 -0.418 0.00 0.00 +0.248 C ATOM 22 F LIG 1 6.649 -0.290 -1.445 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 7.635 0.609 0.477 0.00 0.00 +0.168 A ATOM 24 N LIG 1 8.642 -0.325 0.498 0.00 0.00 -0.318 N ATOM 25 C LIG 1 8.781 -1.506 -0.311 0.00 0.00 +0.151 C ATOM 26 C LIG 1 9.528 0.095 1.442 0.00 0.00 +0.224 A ATOM 27 N LIG 1 9.112 1.224 1.963 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 7.933 1.556 1.345 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 -1.919 -1.199 3.008 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -1.033 -2.231 2.988 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.239 -0.132 3.508 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -2.854 -1.522 3.943 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 34 ATOM 33 C LIG 1 -6.227 -2.089 -0.967 0.00 0.00 +0.029 C ATOM 34 C LIG 1 -5.938 -0.851 -0.103 0.00 0.00 +0.084 C BRANCH 34 35 ATOM 35 N LIG 1 -6.480 0.357 -0.750 0.00 0.00 -0.290 NA ATOM 36 C LIG 1 -7.964 0.400 -0.685 0.00 0.00 +0.126 C ATOM 37 C LIG 1 -7.866 1.899 -0.299 0.00 0.00 +0.134 C ATOM 38 F LIG 1 -7.949 2.777 -1.331 0.00 0.00 -0.240 F ATOM 39 C LIG 1 -8.806 2.352 0.802 0.00 0.00 +0.050 C ATOM 40 C LIG 1 -6.431 1.533 0.159 0.00 0.00 +0.126 C ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 7