REMARK Name = BDB017535 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.862 -1.945 0.837 0.00 0.00 +0.056 A ATOM 2 C LIG 1 -0.265 -2.797 0.986 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -1.203 -2.870 -0.075 0.00 0.00 +0.026 A ATOM 4 C LIG 1 -2.300 -3.752 0.040 0.00 0.00 +0.012 A ATOM 5 C LIG 1 -2.500 -4.522 1.185 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.606 -4.427 2.241 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.008 -2.052 -1.210 0.00 0.00 +0.130 A ATOM 8 C LIG 1 0.124 -1.252 -1.353 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -0.502 -3.579 2.143 0.00 0.00 +0.010 A ATOM 10 C LIG 1 1.056 -1.196 -0.326 0.00 0.00 +0.029 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 1.820 -1.782 1.883 0.00 0.00 -0.216 N ATOM 12 H LIG 1 2.163 -2.622 2.347 0.00 0.00 +0.174 HD BRANCH 11 13 ATOM 13 S LIG 1 1.575 -0.523 2.989 0.00 0.00 +0.073 S ATOM 14 O LIG 1 2.453 -0.797 4.109 0.00 0.00 -0.150 OA ATOM 15 O LIG 1 0.154 -0.384 3.221 0.00 0.00 -0.150 OA BRANCH 13 21 ATOM 16 C LIG 1 3.876 4.333 0.038 0.00 0.00 +0.044 C ATOM 17 C LIG 1 3.304 3.131 0.729 0.00 0.00 -0.050 A ATOM 18 C LIG 1 4.144 2.142 1.241 0.00 0.00 +0.008 A ATOM 19 C LIG 1 3.632 1.020 1.918 0.00 0.00 -0.023 A ATOM 20 C LIG 1 4.636 0.020 2.433 0.00 0.00 +0.046 C ATOM 21 C LIG 1 2.229 0.908 2.106 0.00 0.00 +0.114 A ATOM 22 C LIG 1 1.366 1.914 1.604 0.00 0.00 -0.023 A ATOM 23 C LIG 1 -0.132 1.903 1.746 0.00 0.00 +0.046 C ATOM 24 C LIG 1 1.927 3.014 0.925 0.00 0.00 +0.008 A ENDBRANCH 13 21 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 7 25 ATOM 25 O LIG 1 -1.922 -2.030 -2.238 0.00 0.00 -0.472 OA BRANCH 25 26 ATOM 26 C LIG 1 -2.979 -1.087 -1.974 0.00 0.00 +0.311 C BRANCH 26 27 ATOM 27 C LIG 1 -2.618 0.267 -2.572 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -2.401 0.409 -3.951 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -2.082 1.656 -4.489 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -1.971 2.768 -3.658 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -2.173 2.637 -2.285 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -2.494 1.393 -1.742 0.00 0.00 +0.008 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 -4.315 -1.638 -2.519 0.00 0.00 +0.351 C ATOM 34 O LIG 1 -4.528 -2.817 -2.776 0.00 0.00 -0.246 OA BRANCH 33 35 ATOM 35 O LIG 1 -5.306 -0.715 -2.640 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 -5.032 0.205 -2.455 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 26 33 ENDBRANCH 25 26 ENDBRANCH 7 25 TORSDOF 8