REMARK Name = BDB033302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.203 -2.577 1.334 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -1.857 -2.699 1.002 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -1.181 -3.842 1.250 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -1.878 -4.865 1.767 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -3.183 -4.863 2.070 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -3.824 -3.700 1.844 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.154 -1.609 0.430 0.00 0.00 -0.311 N ATOM 8 C LIG 1 0.195 -1.714 -0.064 0.00 0.00 +0.115 C ATOM 9 C LIG 1 -0.124 -0.515 -0.993 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.378 -0.696 -2.422 0.00 0.00 +0.025 C ATOM 11 C LIG 1 1.910 -0.591 -2.443 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.465 0.293 -1.401 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 1.549 1.392 -1.087 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.254 0.871 -0.448 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -1.596 -0.916 -0.754 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.804 0.791 -1.767 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 4.908 -0.299 -1.792 0.00 0.00 +0.132 C ATOM 18 O LIG 1 6.140 0.201 -2.337 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 6.826 1.140 -1.504 0.00 0.00 +0.180 C ATOM 20 C LIG 1 7.153 0.580 -0.112 0.00 0.00 +0.103 C ATOM 21 C LIG 1 5.913 -0.046 0.530 0.00 0.00 +0.025 C ATOM 22 C LIG 1 5.160 -0.962 -0.434 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 8.226 -0.440 -0.244 0.00 0.00 -0.174 NA ATOM 24 H LIG 1 7.893 -1.381 -0.450 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 S LIG 1 9.413 -0.465 0.928 0.00 0.00 +0.097 S ATOM 26 O LIG 1 10.243 -1.618 0.680 0.00 0.00 -0.141 OA ATOM 27 O LIG 1 8.782 -0.244 2.207 0.00 0.00 -0.141 OA BRANCH 25 28 ATOM 28 N LIG 1 10.270 0.927 0.491 0.00 0.00 -0.173 NA ATOM 29 C LIG 1 11.168 1.418 1.559 0.00 0.00 +0.132 C ATOM 30 C LIG 1 10.970 0.836 -0.809 0.00 0.00 +0.132 C ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 31 ATOM 31 O LIG 1 -3.890 -1.409 1.135 0.00 0.00 -0.450 OA BRANCH 31 33 ATOM 32 C LIG 1 -5.659 -0.405 2.391 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -4.313 -0.773 2.282 0.00 0.00 +0.141 A ATOM 34 C LIG 1 -3.417 -0.417 3.297 0.00 0.00 +0.050 A ATOM 35 C LIG 1 -3.882 0.260 4.427 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -5.234 0.581 4.534 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -5.673 1.226 5.621 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -6.133 0.252 3.529 0.00 0.00 +0.055 A BRANCH 32 40 ATOM 39 N LIG 1 -6.904 0.145 0.310 0.00 0.00 -0.290 N ATOM 40 C LIG 1 -6.616 -0.774 1.339 0.00 0.00 +0.251 C ATOM 41 O LIG 1 -7.126 -1.888 1.450 0.00 0.00 -0.270 OA BRANCH 39 42 ATOM 42 C LIG 1 -6.149 1.409 0.167 0.00 0.00 +0.104 C ATOM 43 C LIG 1 -5.793 1.939 -1.218 0.00 0.00 +0.182 C ATOM 44 O LIG 1 -5.498 3.339 -1.052 0.00 0.00 -0.378 OA ATOM 45 C LIG 1 -5.974 3.754 0.237 0.00 0.00 +0.162 C ATOM 46 C LIG 1 -6.807 2.619 0.801 0.00 0.00 +0.053 C ENDBRANCH 39 42 BRANCH 39 48 ATOM 47 C LIG 1 -7.348 -0.914 -1.912 0.00 0.00 +0.028 C ATOM 48 C LIG 1 -7.948 -0.281 -0.654 0.00 0.00 +0.071 C ATOM 49 C LIG 1 -9.011 0.769 -0.968 0.00 0.00 +0.028 C ENDBRANCH 39 48 ENDBRANCH 32 40 ENDBRANCH 31 33 ENDBRANCH 1 31 TORSDOF 11