REMARK Name = BDB010029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.529 -2.239 -0.714 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.853 -1.078 -1.059 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.450 -1.416 -1.357 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.468 -2.796 -1.234 0.00 0.00 +0.184 A ATOM 5 N LIG 1 1.540 -3.567 -1.470 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 2.602 -2.836 -1.856 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.680 -1.498 -1.997 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.605 -0.733 -1.738 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -0.740 -3.288 -0.844 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -5.109 -1.357 2.670 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -4.688 -1.838 1.313 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -3.336 -1.820 0.942 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -2.932 -2.297 -0.312 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -3.884 -2.838 -1.181 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -5.229 -2.874 -0.814 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.629 -2.375 0.427 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 3.841 -3.641 -2.140 0.00 0.00 +0.375 C ATOM 18 O LIG 1 4.919 -3.196 -2.494 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 3.612 -4.972 -1.948 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 2.678 -5.118 -1.670 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 1.670 0.646 -1.852 0.00 0.00 -0.324 N ATOM 22 H LIG 1 1.062 1.130 -1.205 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 2.950 1.352 -2.021 0.00 0.00 +0.072 C ATOM 24 C LIG 1 3.609 1.052 -3.365 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 3.919 1.135 -0.859 0.00 0.00 +0.009 C ATOM 26 C LIG 1 5.065 2.176 -0.706 0.00 0.00 +0.005 C ATOM 27 C LIG 1 4.890 2.039 0.820 0.00 0.00 +0.001 C ATOM 28 C LIG 1 3.436 1.610 0.542 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 -1.477 0.228 -1.227 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 -1.599 1.013 0.059 0.00 0.00 -0.025 A ATOM 31 C LIG 1 -0.601 1.032 1.044 0.00 0.00 +0.047 A ATOM 32 C LIG 1 -0.752 1.803 2.201 0.00 0.00 +0.165 A ATOM 33 F LIG 1 0.242 1.762 3.097 0.00 0.00 -0.202 F ATOM 34 C LIG 1 -1.889 2.580 2.410 0.00 0.00 +0.165 A ATOM 35 C LIG 1 -2.885 2.567 1.429 0.00 0.00 +0.049 A ATOM 36 C LIG 1 -2.740 1.802 0.266 0.00 0.00 +0.009 A BRANCH 34 37 ATOM 37 O LIG 1 -2.171 3.379 3.479 0.00 0.00 -0.403 OA BRANCH 37 38 ATOM 38 C LIG 1 -1.187 3.520 4.492 0.00 0.00 +0.575 C ATOM 39 F LIG 1 -0.970 2.348 5.123 0.00 0.00 -0.133 F ATOM 40 F LIG 1 -1.652 4.402 5.407 0.00 0.00 -0.133 F ATOM 41 F LIG 1 -0.037 4.015 3.994 0.00 0.00 -0.133 F ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 10