REMARK Name = BDB037587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.120 -2.053 -0.740 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.825 -1.145 -0.234 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.582 0.207 -0.061 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.757 0.768 0.514 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.678 -0.197 0.666 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.723 0.842 -0.429 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.809 -0.244 -0.226 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.132 -1.325 0.164 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.426 -1.557 -0.952 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.278 -2.170 -1.609 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.972 2.186 0.897 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.196 2.582 1.425 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -4.371 1.797 1.670 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -5.513 2.744 1.941 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -4.969 4.146 1.815 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -5.563 1.812 0.759 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -3.429 3.986 1.802 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -1.085 3.026 0.733 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -2.867 4.287 3.137 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -2.456 4.538 4.195 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -2.937 -2.539 0.238 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -4.450 -2.316 0.026 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -5.264 -3.483 0.576 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -4.477 -4.670 0.584 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -3.432 -4.617 1.559 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -2.697 -3.279 1.555 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 3.156 0.147 -0.648 0.00 0.00 -0.299 N ATOM 28 H LIG 1 3.605 -0.486 -1.308 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 3.922 0.998 0.106 0.00 0.00 +0.245 C ATOM 30 O LIG 1 3.513 1.556 1.118 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 5.327 1.179 -0.344 0.00 0.00 +0.038 A ATOM 32 C LIG 1 6.311 1.409 0.626 0.00 0.00 +0.028 A ATOM 33 C LIG 1 7.649 1.554 0.249 0.00 0.00 +0.017 A ATOM 34 C LIG 1 7.989 1.511 -1.111 0.00 0.00 +0.015 A ATOM 35 C LIG 1 7.007 1.306 -2.079 0.00 0.00 +0.002 A ATOM 36 C LIG 1 5.676 1.136 -1.698 0.00 0.00 +0.013 A BRANCH 33 37 ATOM 37 S LIG 1 8.885 1.821 1.506 0.00 0.00 -0.016 S BRANCH 37 38 ATOM 38 C LIG 1 9.810 0.290 1.338 0.00 0.00 +0.448 C ATOM 39 F LIG 1 9.008 -0.802 1.408 0.00 0.00 -0.160 F ATOM 40 F LIG 1 10.471 0.233 0.160 0.00 0.00 -0.160 F ATOM 41 F LIG 1 10.739 0.172 2.322 0.00 0.00 -0.160 F ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 42 ATOM 42 C LIG 1 0.815 1.473 -1.814 0.00 0.00 -0.001 C ATOM 43 C LIG 1 0.245 0.836 -3.060 0.00 0.00 +0.004 C ATOM 44 C LIG 1 -0.364 2.100 -2.521 0.00 0.00 +0.004 C ENDBRANCH 6 42 BRANCH 1 46 ATOM 45 C LIG 1 -0.714 -3.393 -2.643 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -0.139 -3.400 -1.235 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 9