REMARK Name = BDB013406 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.946 0.794 3.062 0.00 0.00 +0.044 C ATOM 2 C LIG 1 0.885 0.175 2.195 0.00 0.00 -0.046 A ATOM 3 C LIG 1 0.575 0.672 0.914 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.410 0.012 0.153 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -1.078 -1.135 0.618 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -0.752 -1.611 1.892 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.218 -0.968 2.665 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.265 1.881 0.309 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 2.695 1.638 0.000 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 3.013 1.054 -1.560 0.00 0.00 +0.065 S ATOM 11 O LIG 1 1.931 0.173 -1.950 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 3.367 2.186 -2.391 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 4.460 0.048 -1.376 0.00 0.00 +0.147 A ATOM 14 C LIG 1 5.410 0.226 -0.367 0.00 0.00 +0.147 A ATOM 15 C LIG 1 6.461 -0.695 -0.257 0.00 0.00 +0.047 A ATOM 16 C LIG 1 6.584 -1.763 -1.149 0.00 0.00 +0.004 A ATOM 17 C LIG 1 5.642 -1.931 -2.158 0.00 0.00 +0.002 A ATOM 18 O LIG 1 5.448 1.198 0.595 0.00 0.00 -0.486 OA ATOM 19 C LIG 1 5.064 2.505 0.159 0.00 0.00 +0.186 C ATOM 20 C LIG 1 5.920 3.502 0.941 0.00 0.00 +0.053 C ATOM 21 C LIG 1 4.580 -1.035 -2.267 0.00 0.00 +0.032 A ATOM 22 C LIG 1 3.581 2.741 0.467 0.00 0.00 +0.154 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 -2.126 -1.792 -0.284 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 -3.471 -1.046 -0.213 0.00 0.00 -0.034 A ATOM 25 C LIG 1 -4.028 -0.401 -1.355 0.00 0.00 -0.017 A ATOM 26 C LIG 1 -3.349 -0.414 -2.699 0.00 0.00 +0.046 C ATOM 27 C LIG 1 -5.260 0.275 -1.186 0.00 0.00 +0.116 A ATOM 28 N LIG 1 -6.013 0.982 -2.094 0.00 0.00 -0.129 NA ATOM 29 N LIG 1 -7.094 1.436 -1.476 0.00 0.00 -0.065 NA ATOM 30 N LIG 1 -7.026 1.031 -0.195 0.00 0.00 -0.247 N ATOM 31 C LIG 1 -8.084 1.388 0.711 0.00 0.00 +0.175 C ATOM 32 C LIG 1 -5.897 0.293 0.049 0.00 0.00 +0.089 A ATOM 33 C LIG 1 -5.379 -0.332 1.181 0.00 0.00 +0.030 A ATOM 34 C LIG 1 -4.157 -0.994 1.023 0.00 0.00 +0.007 A ENDBRANCH 23 24 BRANCH 23 35 ATOM 35 C LIG 1 -2.311 -3.299 -0.028 0.00 0.00 +0.133 C BRANCH 35 36 ATOM 36 C LIG 1 -3.033 -3.959 -1.176 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -2.609 -3.987 -2.324 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -4.196 -4.558 -0.821 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -4.454 -4.443 0.117 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 23 35 ENDBRANCH 5 23 TORSDOF 7