REMARK Name = BDB037345 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.641 -0.375 -1.475 0.00 0.00 +0.105 A ATOM 2 C LIG 1 -1.550 -0.005 -0.643 0.00 0.00 +0.030 A ATOM 3 C LIG 1 -0.078 -0.198 -0.780 0.00 0.00 +0.084 C ATOM 4 C LIG 1 0.656 0.654 0.277 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -0.036 0.592 1.661 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -1.433 0.782 1.697 0.00 0.00 -0.254 N ATOM 7 O LIG 1 0.645 0.440 2.683 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -2.122 0.536 0.495 0.00 0.00 +0.136 A ATOM 9 N LIG 1 -3.475 0.673 0.197 0.00 0.00 -0.217 N ATOM 10 N LIG 1 -3.806 -0.109 -0.864 0.00 0.00 -0.164 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 0.181 -1.701 -0.704 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.231 -2.506 0.374 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.053 -3.874 0.391 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.756 -4.445 -0.661 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.030 -5.756 -0.639 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.185 -3.674 -1.732 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.901 -2.308 -1.753 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 -4.455 1.545 0.743 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -5.815 1.246 0.580 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -6.788 2.105 1.096 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -6.409 3.272 1.757 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.059 3.592 1.889 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.081 2.737 1.375 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 2.069 0.306 0.453 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.366 0.143 1.411 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.996 0.485 -0.544 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.708 0.916 -1.654 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.405 0.145 -0.210 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.431 0.802 -0.903 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.778 0.516 -0.629 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.081 -0.456 0.337 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.061 -1.123 1.018 0.00 0.00 +0.001 A ATOM 33 C LIG 1 4.725 -0.827 0.745 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.871 1.227 -1.389 0.00 0.00 +0.417 C ATOM 35 F LIG 1 7.653 2.567 -1.495 0.00 0.00 -0.166 F ATOM 36 F LIG 1 8.004 0.765 -2.662 0.00 0.00 -0.166 F ATOM 37 F LIG 1 9.100 1.097 -0.814 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 1 39 ATOM 38 C LIG 1 -3.232 -2.195 -2.983 0.00 0.00 +0.026 C ATOM 39 C LIG 1 -2.558 -1.055 -2.741 0.00 0.00 +0.079 C BRANCH 39 40 ATOM 40 C LIG 1 -1.742 -0.431 -3.818 0.00 0.00 +0.338 C ATOM 41 O LIG 1 -1.260 0.690 -3.791 0.00 0.00 -0.245 OA BRANCH 40 42 ATOM 42 O LIG 1 -1.539 -1.226 -4.886 0.00 0.00 -0.477 OA ATOM 43 H LIG 1 -0.998 -0.671 -5.486 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 1 39 BRANCH 6 44 ATOM 44 C LIG 1 -2.071 0.721 3.020 0.00 0.00 +0.112 C ATOM 45 C LIG 1 -1.751 1.915 3.911 0.00 0.00 +0.025 C ENDBRANCH 6 44 TORSDOF 9