REMARK Name = BDB040918 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.555 2.683 2.109 0.00 0.00 +0.068 C ATOM 2 C LIG 1 -2.643 1.544 1.162 0.00 0.00 +0.066 A ATOM 3 C LIG 1 -1.614 0.686 0.722 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.166 0.632 1.048 0.00 0.00 +0.083 C ATOM 5 C LIG 1 0.412 -0.701 0.529 0.00 0.00 +0.172 C ATOM 6 C LIG 1 -0.090 -1.035 -0.900 0.00 0.00 +0.242 C ATOM 7 N LIG 1 -1.486 -0.960 -1.114 0.00 0.00 -0.251 N ATOM 8 O LIG 1 0.732 -1.401 -1.749 0.00 0.00 -0.273 OA ATOM 9 C LIG 1 -2.201 -0.144 -0.215 0.00 0.00 +0.135 A ATOM 10 N LIG 1 -3.570 0.096 -0.114 0.00 0.00 -0.218 N ATOM 11 N LIG 1 -3.800 1.262 0.554 0.00 0.00 -0.170 NA ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 0.477 1.892 0.477 0.00 0.00 -0.037 A ATOM 13 C LIG 1 1.254 2.693 1.338 0.00 0.00 +0.007 A ATOM 14 C LIG 1 1.893 3.842 0.869 0.00 0.00 +0.038 A ATOM 15 C LIG 1 1.764 4.199 -0.465 0.00 0.00 +0.123 A ATOM 16 F LIG 1 2.377 5.301 -0.916 0.00 0.00 -0.205 F ATOM 17 C LIG 1 1.013 3.427 -1.340 0.00 0.00 +0.038 A ATOM 18 C LIG 1 0.374 2.275 -0.874 0.00 0.00 +0.007 A ENDBRANCH 4 12 BRANCH 10 19 ATOM 19 C LIG 1 -4.679 -0.725 -0.451 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -5.937 -0.136 -0.647 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -7.045 -0.932 -0.944 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -6.908 -2.317 -1.021 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.668 -2.909 -0.789 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -4.555 -2.117 -0.495 0.00 0.00 +0.028 A ENDBRANCH 10 19 BRANCH 5 25 ATOM 25 N LIG 1 1.877 -0.754 0.545 0.00 0.00 -0.299 N ATOM 26 H LIG 1 2.318 -1.005 -0.336 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.592 -0.736 1.716 0.00 0.00 +0.245 C ATOM 28 O LIG 1 2.060 -0.662 2.818 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 4.072 -0.824 1.593 0.00 0.00 +0.037 A ATOM 30 C LIG 1 4.752 -0.341 0.466 0.00 0.00 +0.025 A ATOM 31 C LIG 1 6.152 -0.433 0.386 0.00 0.00 +0.056 A ATOM 32 C LIG 1 6.861 -0.996 1.460 0.00 0.00 +0.012 A ATOM 33 C LIG 1 6.186 -1.461 2.589 0.00 0.00 +0.001 A ATOM 34 C LIG 1 4.796 -1.372 2.658 0.00 0.00 +0.013 A BRANCH 31 35 ATOM 35 C LIG 1 6.886 0.109 -0.817 0.00 0.00 +0.417 C ATOM 36 F LIG 1 8.068 -0.526 -1.054 0.00 0.00 -0.166 F ATOM 37 F LIG 1 6.168 0.000 -1.969 0.00 0.00 -0.166 F ATOM 38 F LIG 1 7.189 1.429 -0.686 0.00 0.00 -0.166 F ENDBRANCH 31 35 ENDBRANCH 27 29 ENDBRANCH 5 25 BRANCH 7 39 ATOM 39 C LIG 1 -2.076 -1.222 -2.422 0.00 0.00 +0.083 C ATOM 40 C LIG 1 -1.409 -1.952 -3.566 0.00 0.00 +0.025 C ATOM 41 C LIG 1 -2.521 -2.611 -2.821 0.00 0.00 +0.025 C ENDBRANCH 7 39 TORSDOF 6