REMARK Name = BDB013396 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.778 -3.421 0.364 0.00 0.00 +0.044 C ATOM 2 C LIG 1 1.376 -3.136 -0.103 0.00 0.00 -0.046 A ATOM 3 C LIG 1 1.107 -2.124 -1.045 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.227 -1.876 -1.416 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -1.303 -2.578 -0.844 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -1.014 -3.597 0.070 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.308 -3.877 0.428 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.197 -1.226 -1.609 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 2.595 -0.147 -0.655 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 4.129 0.498 -0.980 0.00 0.00 +0.065 S ATOM 11 O LIG 1 5.011 -0.621 -1.257 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 3.966 1.567 -1.944 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 4.700 1.214 0.538 0.00 0.00 +0.147 A ATOM 14 C LIG 1 3.867 1.646 1.568 0.00 0.00 +0.147 A ATOM 15 C LIG 1 4.443 2.069 2.776 0.00 0.00 +0.047 A ATOM 16 C LIG 1 5.826 2.097 2.947 0.00 0.00 +0.004 A ATOM 17 C LIG 1 6.655 1.689 1.911 0.00 0.00 +0.002 A ATOM 18 O LIG 1 2.504 1.695 1.578 0.00 0.00 -0.486 OA ATOM 19 C LIG 1 1.902 2.089 0.344 0.00 0.00 +0.186 C ATOM 20 C LIG 1 0.664 2.915 0.695 0.00 0.00 +0.053 C ATOM 21 C LIG 1 6.096 1.242 0.714 0.00 0.00 +0.032 A ATOM 22 C LIG 1 1.487 0.841 -0.431 0.00 0.00 +0.154 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 -2.725 -2.124 -1.193 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 -2.992 -0.726 -0.593 0.00 0.00 -0.034 A ATOM 25 C LIG 1 -3.266 0.401 -1.421 0.00 0.00 -0.017 A ATOM 26 C LIG 1 -3.378 0.289 -2.916 0.00 0.00 +0.046 C ATOM 27 C LIG 1 -3.403 1.655 -0.782 0.00 0.00 +0.116 A ATOM 28 N LIG 1 -3.611 2.902 -1.319 0.00 0.00 -0.129 NA ATOM 29 N LIG 1 -3.636 3.784 -0.329 0.00 0.00 -0.065 NA ATOM 30 N LIG 1 -3.477 3.103 0.819 0.00 0.00 -0.247 N ATOM 31 C LIG 1 -3.424 3.816 2.068 0.00 0.00 +0.175 C ATOM 32 C LIG 1 -3.311 1.762 0.601 0.00 0.00 +0.089 A ATOM 33 C LIG 1 -3.080 0.672 1.437 0.00 0.00 +0.030 A ATOM 34 C LIG 1 -2.915 -0.566 0.812 0.00 0.00 +0.007 A ENDBRANCH 23 24 BRANCH 23 35 ATOM 35 C LIG 1 -3.838 -3.109 -0.804 0.00 0.00 +0.133 C BRANCH 35 36 ATOM 36 C LIG 1 -5.123 -2.760 -1.507 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -5.382 -3.107 -2.653 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -5.963 -2.002 -0.773 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -5.592 -1.677 0.073 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 23 35 ENDBRANCH 5 23 TORSDOF 7