REMARK Name = BDB005971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.651 -0.248 0.061 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -3.596 0.478 -0.507 0.00 0.00 +0.163 A ATOM 3 C LIG 1 -2.270 0.087 -0.318 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -1.974 -1.070 0.413 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -0.545 -1.563 0.577 0.00 0.00 +0.137 C ATOM 6 N LIG 1 -0.329 -2.168 1.904 0.00 0.00 -0.287 N ATOM 7 C LIG 1 -1.351 -2.884 2.533 0.00 0.00 +0.221 C ATOM 8 C LIG 1 -2.676 -3.017 1.794 0.00 0.00 +0.131 C ATOM 9 O LIG 1 -1.205 -3.436 3.626 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -3.021 -1.798 0.989 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -4.353 -1.397 0.799 0.00 0.00 +0.053 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -0.105 -2.458 -0.586 0.00 0.00 -0.023 A ATOM 13 C LIG 1 0.260 -1.860 -1.809 0.00 0.00 +0.007 A ATOM 14 C LIG 1 0.659 -2.636 -2.901 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.702 -4.022 -2.787 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 1.198 -4.980 -4.129 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 0.349 -4.637 -1.590 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.052 -3.860 -0.497 0.00 0.00 +0.007 A ENDBRANCH 5 12 BRANCH 6 19 ATOM 19 C LIG 1 0.925 -1.945 2.659 0.00 0.00 +0.077 C ATOM 20 C LIG 1 2.239 -1.979 1.876 0.00 0.00 +0.023 C ATOM 21 C LIG 1 2.636 -0.688 1.165 0.00 0.00 +0.008 C ATOM 22 C LIG 1 2.448 0.617 1.962 0.00 0.00 +0.021 C ATOM 23 C LIG 1 1.119 0.601 2.761 0.00 0.00 +0.008 C ATOM 24 C LIG 1 0.860 -0.691 3.529 0.00 0.00 +0.023 C BRANCH 22 25 ATOM 25 C LIG 1 2.582 1.920 1.063 0.00 0.00 +0.069 C ATOM 26 C LIG 1 2.336 3.172 1.938 0.00 0.00 +0.042 C BRANCH 25 27 ATOM 27 C LIG 1 3.972 2.011 0.304 0.00 0.00 +0.025 C ATOM 28 C LIG 1 4.371 3.448 -0.101 0.00 0.00 +0.034 C ATOM 29 C LIG 1 5.714 3.507 -0.831 0.00 0.00 +0.160 C ATOM 30 O LIG 1 5.986 2.375 -1.649 0.00 0.00 -0.380 OA ATOM 31 C LIG 1 4.809 1.746 -2.124 0.00 0.00 +0.160 C ATOM 32 C LIG 1 4.072 1.104 -0.956 0.00 0.00 +0.034 C ENDBRANCH 25 27 BRANCH 25 33 ATOM 33 O LIG 1 1.521 1.896 0.092 0.00 0.00 -0.388 OA ATOM 34 H LIG 1 1.500 2.761 -0.353 0.00 0.00 +0.210 HD ENDBRANCH 25 33 ENDBRANCH 22 25 ENDBRANCH 6 19 BRANCH 1 36 ATOM 35 C LIG 1 -6.965 -0.320 0.613 0.00 0.00 +0.277 C ATOM 36 O LIG 1 -5.912 0.229 -0.169 0.00 0.00 -0.491 OA ENDBRANCH 1 36 BRANCH 2 37 ATOM 37 O LIG 1 -3.828 1.636 -1.206 0.00 0.00 -0.486 OA BRANCH 37 38 ATOM 38 C LIG 1 -4.066 1.369 -2.600 0.00 0.00 +0.167 C ATOM 39 C LIG 1 -2.898 1.951 -3.394 0.00 0.00 +0.051 C ATOM 40 C LIG 1 -5.370 2.053 -3.001 0.00 0.00 +0.051 C ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 8