REMARK Name = BDB030454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.639 -0.907 -0.021 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -1.213 0.226 -0.808 0.00 0.00 +0.256 A ATOM 3 O LIG 1 -0.567 0.708 -1.735 0.00 0.00 -0.267 OA ATOM 4 N LIG 1 -2.473 0.681 -0.416 0.00 0.00 -0.299 N ATOM 5 C LIG 1 -2.977 1.881 -1.079 0.00 0.00 +0.154 C ATOM 6 C LIG 1 -3.257 0.065 0.575 0.00 0.00 +0.118 A ATOM 7 C LIG 1 -2.720 -0.988 1.244 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -1.385 -1.460 0.946 0.00 0.00 +0.025 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -3.513 -1.642 2.330 0.00 0.00 +0.245 C ATOM 10 O LIG 1 -4.216 -1.011 3.112 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -3.446 -3.002 2.372 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -3.087 -3.546 1.601 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -4.071 -3.464 3.023 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -4.537 0.552 0.862 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -4.764 0.425 1.863 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 -5.702 0.165 0.133 0.00 0.00 +0.068 A ATOM 17 C LIG 1 -6.965 0.481 0.663 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -7.046 1.065 1.868 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -8.146 0.190 -0.015 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -8.075 -0.418 -1.264 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -9.821 -0.865 -2.298 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -6.837 -0.724 -1.830 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -5.657 -0.426 -1.137 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 0.750 -1.371 -0.368 0.00 0.00 +0.078 C BRANCH 24 28 ATOM 25 C LIG 1 3.851 0.845 -0.607 0.00 0.00 +0.084 A ATOM 26 C LIG 1 2.810 -0.032 -0.935 0.00 0.00 +0.149 A ATOM 27 F LIG 1 2.741 -0.516 -2.186 0.00 0.00 -0.203 F ATOM 28 C LIG 1 1.847 -0.403 0.009 0.00 0.00 -0.006 A ATOM 29 C LIG 1 1.961 0.113 1.310 0.00 0.00 +0.007 A ATOM 30 C LIG 1 2.995 0.995 1.640 0.00 0.00 +0.002 A ATOM 31 C LIG 1 3.941 1.362 0.682 0.00 0.00 +0.027 A BRANCH 25 32 ATOM 32 N LIG 1 4.854 1.182 -1.582 0.00 0.00 -0.204 N ATOM 33 H LIG 1 4.410 1.335 -2.494 0.00 0.00 +0.175 HD BRANCH 32 34 ATOM 34 S LIG 1 6.003 -0.023 -1.884 0.00 0.00 +0.109 S ATOM 35 O LIG 1 6.238 0.015 -3.309 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 5.689 -1.240 -1.178 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 7.344 0.680 -1.185 0.00 0.00 -0.177 NA ATOM 38 H LIG 1 7.687 1.472 -1.728 0.00 0.00 +0.149 HD BRANCH 37 40 ATOM 39 C LIG 1 8.899 0.715 0.676 0.00 0.00 +0.022 C ATOM 40 C LIG 1 7.436 0.790 0.270 0.00 0.00 +0.104 C ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 9