REMARK Name = BDB048598 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.978 -0.271 0.448 0.00 0.00 +0.109 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.527 -0.244 0.345 0.00 0.00 -0.037 A ATOM 3 C LIG 1 -1.206 0.954 0.082 0.00 0.00 +0.008 A ATOM 4 C LIG 1 -2.602 0.978 -0.024 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -3.337 -0.198 0.124 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -2.664 -1.394 0.380 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -1.271 -1.421 0.486 0.00 0.00 +0.008 A BRANCH 5 8 ATOM 8 O LIG 1 -4.697 -0.316 0.045 0.00 0.00 -0.487 OA BRANCH 8 9 ATOM 9 C LIG 1 -5.431 0.859 -0.284 0.00 0.00 +0.264 C BRANCH 9 10 ATOM 10 C LIG 1 -6.892 0.487 -0.374 0.00 0.00 -0.010 A ATOM 11 C LIG 1 -7.383 -0.170 -1.510 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -8.730 -0.530 -1.595 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -9.610 -0.253 -0.539 0.00 0.00 +0.055 A ATOM 14 C LIG 1 -9.116 0.401 0.599 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -7.768 0.761 0.684 0.00 0.00 +0.007 A BRANCH 13 16 ATOM 16 C LIG 1 -11.069 -0.624 -0.638 0.00 0.00 +0.417 C ATOM 17 F LIG 1 -11.636 -0.896 0.572 0.00 0.00 -0.166 F ATOM 18 F LIG 1 -11.292 -1.727 -1.407 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -11.819 0.371 -1.186 0.00 0.00 -0.166 F ENDBRANCH 13 16 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 S LIG 1 1.743 -0.589 -1.177 0.00 0.00 -0.117 S BRANCH 20 28 ATOM 21 C LIG 1 6.119 0.625 -0.402 0.00 0.00 +0.128 A ATOM 22 C LIG 1 5.566 -0.413 0.373 0.00 0.00 +0.037 A ATOM 23 C LIG 1 6.409 -1.102 1.417 0.00 0.00 +0.046 C ATOM 24 C LIG 1 5.775 -2.406 1.871 0.00 0.00 +0.046 C ATOM 25 C LIG 1 4.299 -2.166 2.106 0.00 0.00 +0.229 C ATOM 26 O LIG 1 3.633 -1.802 0.896 0.00 0.00 -0.490 OA ATOM 27 C LIG 1 4.222 -0.789 0.178 0.00 0.00 +0.140 A ATOM 28 C LIG 1 3.445 -0.161 -0.811 0.00 0.00 +0.050 A ATOM 29 C LIG 1 4.020 0.851 -1.587 0.00 0.00 +0.022 A ATOM 30 C LIG 1 5.342 1.250 -1.378 0.00 0.00 +0.047 A BRANCH 21 31 ATOM 31 O LIG 1 7.418 0.951 -0.115 0.00 0.00 -0.480 OA BRANCH 31 32 ATOM 32 C LIG 1 8.087 1.849 -0.987 0.00 0.00 +0.349 C BRANCH 32 34 ATOM 33 O LIG 1 10.095 1.450 0.359 0.00 0.00 -0.247 OA ATOM 34 C LIG 1 9.552 1.998 -0.589 0.00 0.00 +0.343 C BRANCH 34 35 ATOM 35 O LIG 1 10.236 2.833 -1.415 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 9.710 3.209 -2.144 0.00 0.00 +0.295 HD ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 21 31 ENDBRANCH 20 28 ENDBRANCH 1 20 TORSDOF 11