REMARK Name = BDB008720 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.002 -1.618 0.378 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.694 -1.779 0.828 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.393 -2.791 1.718 0.00 0.00 +0.184 A ATOM 4 N LIG 1 0.922 -2.775 2.065 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 1.478 -1.772 1.393 0.00 0.00 +0.162 A ATOM 6 N LIG 1 -1.278 -3.686 2.181 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -2.503 -3.498 1.668 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.528 -1.182 0.564 0.00 0.00 -0.314 N ATOM 9 N LIG 1 -2.893 -2.524 0.810 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.895 -1.395 1.549 0.00 0.00 +0.107 A ATOM 11 N LIG 1 3.348 -0.350 0.815 0.00 0.00 -0.244 NA ATOM 12 C LIG 1 4.634 0.055 0.986 0.00 0.00 +0.072 A ATOM 13 C LIG 1 5.491 -0.585 1.885 0.00 0.00 +0.028 A ATOM 14 C LIG 1 5.020 -1.666 2.626 0.00 0.00 +0.004 A ATOM 15 C LIG 1 3.701 -2.072 2.460 0.00 0.00 +0.031 A BRANCH 12 16 ATOM 16 C LIG 1 5.057 1.212 0.166 0.00 0.00 +0.000 A ATOM 17 C LIG 1 5.929 2.198 0.668 0.00 0.00 +0.010 A ATOM 18 C LIG 1 6.344 3.275 -0.127 0.00 0.00 +0.001 A ATOM 19 C LIG 1 5.886 3.397 -1.435 0.00 0.00 +0.000 A ATOM 20 C LIG 1 5.006 2.447 -1.949 0.00 0.00 +0.001 A ATOM 21 C LIG 1 4.596 1.371 -1.154 0.00 0.00 +0.010 A ENDBRANCH 12 16 ENDBRANCH 5 10 BRANCH 1 22 ATOM 22 N LIG 1 -2.369 -0.596 -0.485 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -1.946 0.282 -0.201 0.00 0.00 +0.148 HD BRANCH 22 25 ATOM 24 C LIG 1 -4.674 0.035 0.192 0.00 0.00 +0.028 C ATOM 25 C LIG 1 -3.754 -0.415 -0.941 0.00 0.00 +0.072 C BRANCH 25 26 ATOM 26 C LIG 1 -4.328 -1.625 -1.681 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -3.504 -2.155 -2.892 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -4.845 -2.429 -3.598 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -5.461 -1.332 -2.705 0.00 0.00 +0.005 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 7 30 ATOM 30 C LIG 1 -3.579 -4.474 2.074 0.00 0.00 +0.375 C ATOM 31 O LIG 1 -4.729 -4.505 1.665 0.00 0.00 -0.242 OA BRANCH 30 32 ATOM 32 O LIG 1 -3.169 -5.384 2.991 0.00 0.00 -0.475 OA ATOM 33 H LIG 1 -3.959 -5.944 3.148 0.00 0.00 +0.296 HD ENDBRANCH 30 32 ENDBRANCH 7 30 BRANCH 8 34 ATOM 34 C LIG 1 0.768 -0.232 -0.518 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 C LIG 1 0.457 1.206 -0.164 0.00 0.00 -0.028 A ATOM 36 C LIG 1 -0.079 2.051 -1.149 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -0.368 3.392 -0.868 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -0.111 3.925 0.402 0.00 0.00 +0.055 A ATOM 39 C LIG 1 0.450 3.091 1.381 0.00 0.00 +0.013 A ATOM 40 C LIG 1 0.737 1.752 1.099 0.00 0.00 +0.006 A BRANCH 38 41 ATOM 41 C LIG 1 -0.436 5.368 0.701 0.00 0.00 +0.417 C ATOM 42 F LIG 1 -1.767 5.635 0.585 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -0.087 5.757 1.962 0.00 0.00 -0.166 F ATOM 44 F LIG 1 0.190 6.236 -0.144 0.00 0.00 -0.166 F ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 10