REMARK Name = BDB045163 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.431 1.725 1.427 0.00 0.00 +0.121 A ATOM 2 C LIG 1 1.661 1.416 0.087 0.00 0.00 +0.046 A ATOM 3 C LIG 1 0.606 1.440 -0.833 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -0.693 1.771 -0.427 0.00 0.00 -0.047 A ATOM 5 C LIG 1 -0.918 2.084 0.918 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.137 2.059 1.833 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.358 1.734 2.430 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 3.720 1.446 2.104 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 3.980 -0.058 2.124 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 6.485 -1.150 4.096 0.00 0.00 +0.088 C ATOM 11 C LIG 1 6.396 -0.825 2.662 0.00 0.00 +0.126 A ATOM 12 C LIG 1 5.396 -0.381 1.824 0.00 0.00 +0.086 A ATOM 13 N LIG 1 5.892 -0.248 0.546 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 7.157 -0.617 0.646 0.00 0.00 +0.228 A ATOM 15 O LIG 1 7.529 -0.982 1.915 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 8.184 -0.683 -0.389 0.00 0.00 +0.037 A ATOM 17 C LIG 1 9.494 -1.104 -0.112 0.00 0.00 +0.013 A ATOM 18 C LIG 1 10.457 -1.156 -1.124 0.00 0.00 +0.001 A ATOM 19 C LIG 1 10.123 -0.788 -2.425 0.00 0.00 +0.000 A ATOM 20 C LIG 1 8.828 -0.367 -2.718 0.00 0.00 +0.001 A ATOM 21 C LIG 1 7.866 -0.316 -1.706 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 -1.829 1.781 -1.417 0.00 0.00 +0.035 C BRANCH 22 23 ATOM 23 C LIG 1 -2.224 0.387 -1.926 0.00 0.00 +0.010 C BRANCH 23 24 ATOM 24 C LIG 1 -2.673 -0.611 -0.834 0.00 0.00 +0.022 C ATOM 25 C LIG 1 -3.054 -1.970 -1.464 0.00 0.00 +0.119 C ATOM 26 C LIG 1 -4.526 -1.814 -1.829 0.00 0.00 +0.126 C ATOM 27 N LIG 1 -5.024 -0.777 -0.945 0.00 0.00 -0.266 N ATOM 28 C LIG 1 -6.367 -0.498 -0.834 0.00 0.00 +0.408 C ATOM 29 O LIG 1 -7.221 -1.052 -1.518 0.00 0.00 -0.226 OA ATOM 30 C LIG 1 -3.971 -0.195 -0.135 0.00 0.00 +0.115 C BRANCH 25 31 ATOM 31 C LIG 1 -2.886 -3.118 -0.497 0.00 0.00 +0.310 C ATOM 32 O LIG 1 -2.618 -3.053 0.690 0.00 0.00 -0.251 OA BRANCH 31 33 ATOM 33 O LIG 1 -3.047 -4.315 -1.095 0.00 0.00 -0.480 OA ATOM 34 H LIG 1 -2.910 -4.965 -0.374 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 25 31 BRANCH 28 35 ATOM 35 O LIG 1 -6.612 0.471 0.134 0.00 0.00 -0.411 OA BRANCH 35 36 ATOM 36 C LIG 1 -7.956 0.823 0.299 0.00 0.00 +0.133 A ATOM 37 C LIG 1 -8.622 1.561 -0.678 0.00 0.00 +0.046 A ATOM 38 C LIG 1 -9.944 1.945 -0.456 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -10.580 1.603 0.740 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -9.896 0.880 1.719 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -8.574 0.493 1.503 0.00 0.00 +0.046 A ENDBRANCH 35 36 ENDBRANCH 28 35 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 12