REMARK Name = BDB013447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.005 -3.269 -0.787 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -0.034 -3.878 -2.038 0.00 0.00 +0.128 A ATOM 3 F LIG 1 -0.927 -4.846 -2.286 0.00 0.00 -0.205 F ATOM 4 C LIG 1 0.834 -3.490 -3.054 0.00 0.00 +0.039 A ATOM 5 C LIG 1 1.769 -2.476 -2.827 0.00 0.00 +0.007 A ATOM 6 C LIG 1 1.854 -1.853 -1.572 0.00 0.00 -0.039 A ATOM 7 C LIG 1 0.967 -2.270 -0.562 0.00 0.00 +0.012 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -0.946 -3.681 0.309 0.00 0.00 +0.147 C BRANCH 8 19 ATOM 9 C LIG 1 -3.420 -0.807 0.964 0.00 0.00 +0.189 C ATOM 10 O LIG 1 -2.414 0.208 0.894 0.00 0.00 -0.486 OA ATOM 11 C LIG 1 -1.684 0.379 2.036 0.00 0.00 +0.147 A ATOM 12 C LIG 1 -1.218 -0.601 2.914 0.00 0.00 +0.147 A ATOM 13 C LIG 1 -0.477 -0.228 4.051 0.00 0.00 +0.032 A ATOM 14 C LIG 1 -0.190 1.113 4.305 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -0.626 2.087 3.415 0.00 0.00 +0.004 A ATOM 16 S LIG 1 -1.364 -2.345 2.622 0.00 0.00 +0.065 S ATOM 17 O LIG 1 -0.078 -2.919 2.966 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 -2.581 -2.804 3.254 0.00 0.00 -0.153 OA ATOM 19 N LIG 1 -1.552 -2.497 0.958 0.00 0.00 -0.169 NA ATOM 20 C LIG 1 -1.364 1.719 2.288 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -2.854 -2.099 0.361 0.00 0.00 +0.154 C BRANCH 9 23 ATOM 22 C LIG 1 -5.267 0.922 0.724 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -4.627 -0.332 0.138 0.00 0.00 +0.042 C ENDBRANCH 9 23 ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 6 24 ATOM 24 C LIG 1 2.832 -0.716 -1.257 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 2.127 0.649 -1.273 0.00 0.00 -0.034 A ATOM 26 C LIG 1 2.010 1.447 -0.096 0.00 0.00 -0.017 A ATOM 27 C LIG 1 2.570 1.015 1.230 0.00 0.00 +0.046 C ATOM 28 C LIG 1 1.339 2.687 -0.212 0.00 0.00 +0.116 A ATOM 29 N LIG 1 1.079 3.645 0.738 0.00 0.00 -0.129 NA ATOM 30 N LIG 1 0.408 4.633 0.164 0.00 0.00 -0.065 NA ATOM 31 N LIG 1 0.270 4.319 -1.137 0.00 0.00 -0.247 N ATOM 32 C LIG 1 -0.388 5.247 -2.017 0.00 0.00 +0.175 C ATOM 33 C LIG 1 0.820 3.101 -1.432 0.00 0.00 +0.089 A ATOM 34 C LIG 1 0.922 2.345 -2.597 0.00 0.00 +0.030 A ATOM 35 C LIG 1 1.581 1.117 -2.489 0.00 0.00 +0.007 A ENDBRANCH 24 25 BRANCH 24 36 ATOM 36 C LIG 1 4.100 -0.731 -2.129 0.00 0.00 +0.133 C BRANCH 36 37 ATOM 37 C LIG 1 5.170 0.168 -1.568 0.00 0.00 +0.306 C ATOM 38 O LIG 1 5.438 1.272 -2.016 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 5.835 -0.370 -0.521 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 5.560 -1.272 -0.275 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 24 36 ENDBRANCH 6 24 TORSDOF 8