REMARK Name = BDB005208 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.753 -0.207 0.561 0.00 0.00 +0.000 A ATOM 2 C LIG 1 -1.650 -0.363 -0.574 0.00 0.00 +0.037 A ATOM 3 C LIG 1 -2.885 0.267 -0.327 0.00 0.00 +0.032 A ATOM 4 C LIG 1 -3.921 0.231 -1.280 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -3.634 -0.428 -2.462 0.00 0.00 +0.122 A ATOM 6 N LIG 1 -2.463 -1.028 -2.739 0.00 0.00 -0.239 NA ATOM 7 S LIG 1 -2.884 1.048 1.219 0.00 0.00 -0.095 S ATOM 8 C LIG 1 -1.472 -1.017 -1.824 0.00 0.00 +0.125 A ATOM 9 C LIG 1 -1.311 0.531 1.581 0.00 0.00 +0.055 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 3.195 -1.772 1.030 0.00 0.00 +0.035 A ATOM 11 C LIG 1 2.086 -2.626 1.014 0.00 0.00 +0.024 A ATOM 12 C LIG 1 0.793 -2.116 0.854 0.00 0.00 +0.010 A ATOM 13 C LIG 1 0.593 -0.740 0.725 0.00 0.00 -0.017 A ATOM 14 C LIG 1 1.695 0.120 0.770 0.00 0.00 +0.010 A ATOM 15 C LIG 1 2.987 -0.394 0.930 0.00 0.00 +0.024 A BRANCH 10 19 ATOM 16 N LIG 1 5.874 -0.813 0.229 0.00 0.00 -0.269 N ATOM 17 H LIG 1 5.119 -0.695 -0.429 0.00 0.00 +0.156 HD ATOM 18 C LIG 1 5.730 -1.884 1.067 0.00 0.00 +0.308 C ATOM 19 N LIG 1 4.456 -2.368 1.213 0.00 0.00 -0.269 N ATOM 20 H LIG 1 4.464 -3.298 1.614 0.00 0.00 +0.156 HD ATOM 21 O LIG 1 6.641 -2.487 1.631 0.00 0.00 -0.252 OA BRANCH 16 25 ATOM 22 C LIG 1 10.555 0.533 1.320 0.00 0.00 +0.044 C ATOM 23 C LIG 1 9.309 0.664 0.493 0.00 0.00 -0.049 A ATOM 24 C LIG 1 8.191 -0.138 0.772 0.00 0.00 +0.026 A ATOM 25 C LIG 1 7.037 -0.055 -0.011 0.00 0.00 +0.035 A ATOM 26 C LIG 1 7.005 0.848 -1.079 0.00 0.00 +0.023 A ATOM 27 C LIG 1 8.117 1.639 -1.373 0.00 0.00 +0.002 A ATOM 28 C LIG 1 9.268 1.543 -0.594 0.00 0.00 +0.003 A ENDBRANCH 16 25 ENDBRANCH 10 19 ENDBRANCH 1 13 BRANCH 4 29 ATOM 29 C LIG 1 -5.202 0.860 -1.069 0.00 0.00 +0.022 A ATOM 30 C LIG 1 -6.064 0.578 -0.032 0.00 0.00 +0.117 A ATOM 31 N LIG 1 -7.164 1.364 -0.226 0.00 0.00 -0.268 N ATOM 32 N LIG 1 -7.098 2.107 -1.348 0.00 0.00 -0.179 NA ATOM 33 C LIG 1 -5.901 1.800 -1.857 0.00 0.00 +0.143 A BRANCH 31 34 ATOM 34 C LIG 1 -8.342 1.441 0.621 0.00 0.00 +0.174 C BRANCH 34 35 ATOM 35 C LIG 1 -9.543 0.730 -0.006 0.00 0.00 +0.133 C ATOM 36 C LIG 1 -10.814 1.034 0.777 0.00 0.00 +0.039 C BRANCH 35 37 ATOM 37 O LIG 1 -9.357 -0.689 0.024 0.00 0.00 -0.390 OA ATOM 38 H LIG 1 -8.735 -0.910 -0.693 0.00 0.00 +0.210 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 4 29 BRANCH 8 39 ATOM 39 N LIG 1 -0.306 -1.656 -2.220 0.00 0.00 -0.343 N ATOM 40 H LIG 1 0.546 -1.265 -1.843 0.00 0.00 +0.144 HD ATOM 41 H LIG 1 -0.321 -1.808 -3.223 0.00 0.00 +0.144 HD ENDBRANCH 8 39 TORSDOF 8