REMARK Name = BDB010606 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.594 0.508 -0.882 0.00 0.00 -0.308 N ATOM 2 C LIG 1 0.562 1.776 -0.343 0.00 0.00 +0.115 A ATOM 3 C LIG 1 1.781 1.884 0.313 0.00 0.00 +0.184 A ATOM 4 N LIG 1 2.167 2.949 1.032 0.00 0.00 -0.202 NA ATOM 5 C LIG 1 1.249 3.918 1.066 0.00 0.00 +0.220 A ATOM 6 N LIG 1 0.046 3.922 0.450 0.00 0.00 -0.221 NA ATOM 7 N LIG 1 2.557 0.782 0.126 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -0.319 2.849 -0.288 0.00 0.00 +0.102 A ATOM 9 C LIG 1 1.837 -0.035 -0.601 0.00 0.00 +0.201 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 1.593 5.118 1.857 0.00 0.00 +0.287 A ATOM 11 O LIG 1 0.653 6.099 1.877 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 1.205 7.066 2.656 0.00 0.00 +0.436 A ATOM 13 O LIG 1 0.693 8.134 2.939 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 2.428 6.597 3.044 0.00 0.00 -0.208 N ATOM 15 H LIG 1 3.087 7.089 3.633 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 2.675 5.361 2.538 0.00 0.00 -0.127 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.591 2.957 -0.979 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -1.668 3.101 -2.371 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -2.910 3.212 -2.989 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -3.023 3.365 -4.694 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -4.048 3.185 -2.199 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -4.020 3.064 -0.851 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -2.796 2.973 -0.276 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 2.190 -1.266 -1.066 0.00 0.00 -0.289 N ATOM 25 C LIG 1 2.923 -2.180 -0.122 0.00 0.00 +0.135 C ATOM 26 C LIG 1 4.415 -1.776 0.013 0.00 0.00 +0.187 C ATOM 27 O LIG 1 5.065 -1.780 -1.276 0.00 0.00 -0.376 OA ATOM 28 C LIG 1 4.411 -0.857 -2.162 0.00 0.00 +0.179 C ATOM 29 C LIG 1 2.927 -1.221 -2.361 0.00 0.00 +0.136 C BRANCH 25 30 ATOM 30 C LIG 1 2.193 -2.404 1.189 0.00 0.00 +0.010 A ATOM 31 C LIG 1 1.314 -3.488 1.312 0.00 0.00 +0.128 A ATOM 32 F LIG 1 1.119 -4.314 0.273 0.00 0.00 -0.205 F ATOM 33 C LIG 1 0.621 -3.740 2.494 0.00 0.00 +0.039 A ATOM 34 C LIG 1 0.793 -2.898 3.588 0.00 0.00 +0.003 A ATOM 35 C LIG 1 1.658 -1.810 3.492 0.00 0.00 +0.000 A ATOM 36 C LIG 1 2.354 -1.566 2.304 0.00 0.00 +0.008 A ENDBRANCH 25 30 ENDBRANCH 9 24 BRANCH 1 37 ATOM 37 C LIG 1 -0.464 -0.199 -1.585 0.00 0.00 +0.128 C BRANCH 37 42 ATOM 38 C LIG 1 -4.345 -3.655 1.126 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -3.650 -2.562 0.317 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -2.861 -3.169 -0.849 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -2.114 -2.099 -1.642 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -1.185 -1.269 -0.744 0.00 0.00 +0.009 C ATOM 43 C LIG 1 -1.977 -0.660 0.423 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -2.733 -1.724 1.216 0.00 0.00 +0.003 C ENDBRANCH 37 42 ENDBRANCH 1 37 TORSDOF 6