REMARK Name = BDB011840 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.259 2.383 -1.218 0.00 0.00 +0.180 C ATOM 2 C LIG 1 1.528 1.715 -0.669 0.00 0.00 +0.108 C ATOM 3 C LIG 1 2.775 2.428 -1.215 0.00 0.00 +0.031 C ATOM 4 N LIG 1 1.554 0.222 -0.828 0.00 0.00 -0.261 N ATOM 5 C LIG 1 2.679 -0.521 -0.402 0.00 0.00 +0.251 C ATOM 6 O LIG 1 3.825 -0.066 -0.371 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 0.539 -0.387 -1.648 0.00 0.00 +0.058 A ATOM 8 C LIG 1 -0.850 -0.210 -1.412 0.00 0.00 +0.058 A ATOM 9 C LIG 1 -1.759 -0.913 -2.219 0.00 0.00 +0.025 A ATOM 10 C LIG 1 -1.320 -1.752 -3.248 0.00 0.00 +0.002 A ATOM 11 C LIG 1 0.041 -1.914 -3.486 0.00 0.00 +0.002 A ATOM 12 N LIG 1 -1.342 0.652 -0.378 0.00 0.00 -0.264 N ATOM 13 C LIG 1 0.964 -1.241 -2.690 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -0.866 1.964 -0.270 0.00 0.00 +0.242 C ATOM 15 O LIG 1 -1.291 2.753 0.583 0.00 0.00 -0.273 OA ENDROOT BRANCH 5 16 ATOM 16 C LIG 1 2.498 -1.921 0.076 0.00 0.00 +0.037 A ATOM 17 C LIG 1 3.603 -2.779 0.082 0.00 0.00 +0.014 A ATOM 18 C LIG 1 3.511 -4.077 0.622 0.00 0.00 +0.012 A ATOM 19 C LIG 1 2.300 -4.528 1.157 0.00 0.00 +0.017 A ATOM 20 C LIG 1 1.193 -3.667 1.144 0.00 0.00 +0.012 A ATOM 21 C LIG 1 1.294 -2.372 0.622 0.00 0.00 +0.014 A BRANCH 19 22 ATOM 22 C LIG 1 2.153 -5.875 1.787 0.00 0.00 +0.160 C ATOM 23 O LIG 1 1.038 -6.296 2.087 0.00 0.00 -0.292 OA ATOM 24 C LIG 1 3.385 -6.681 2.055 0.00 0.00 +0.091 C ENDBRANCH 19 22 ENDBRANCH 5 16 BRANCH 1 26 ATOM 25 C LIG 1 -0.616 4.531 -2.064 0.00 0.00 +0.230 C ATOM 26 N LIG 1 0.273 3.845 -1.238 0.00 0.00 -0.301 N ATOM 27 H LIG 1 0.533 4.351 -0.410 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 -1.283 3.971 -2.921 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 -0.724 6.047 -1.755 0.00 0.00 +0.137 C ATOM 30 C LIG 1 -1.344 6.756 -2.949 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 0.590 7.929 -0.873 0.00 0.00 +0.101 C ATOM 32 N LIG 1 0.620 6.562 -1.381 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 1.224 6.511 -2.199 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 1 26 BRANCH 12 34 ATOM 34 C LIG 1 -2.555 0.295 0.395 0.00 0.00 +0.153 C BRANCH 34 35 ATOM 35 C LIG 1 -2.427 -0.953 1.266 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -1.614 -0.959 2.447 0.00 0.00 -0.010 A ATOM 37 C LIG 1 -1.541 -2.143 3.227 0.00 0.00 -0.016 A ATOM 38 C LIG 1 -0.735 -2.197 4.372 0.00 0.00 +0.023 A ATOM 39 C LIG 1 -0.011 -1.083 4.777 0.00 0.00 +0.018 A ATOM 40 C LIG 1 -0.065 0.091 4.045 0.00 0.00 +0.016 A ATOM 41 BR LIG 1 1.058 -1.175 6.327 0.00 0.00 -0.050 Br ATOM 42 C LIG 1 -2.264 -3.275 2.847 0.00 0.00 +0.012 A ATOM 43 C LIG 1 -3.069 -3.259 1.712 0.00 0.00 +0.046 A ATOM 44 C LIG 1 -0.856 0.147 2.897 0.00 0.00 +0.010 A ATOM 45 C LIG 1 -3.157 -2.114 0.922 0.00 0.00 +0.125 A BRANCH 45 46 ATOM 46 O LIG 1 -3.980 -2.018 -0.171 0.00 0.00 -0.495 OA ATOM 47 C LIG 1 -4.344 -3.233 -0.819 0.00 0.00 +0.277 C ENDBRANCH 45 46 ENDBRANCH 34 35 ENDBRANCH 12 34 TORSDOF 8