REMARK Name = BDB053020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.262 -0.630 -0.862 0.00 0.00 +0.163 A ATOM 2 C LIG 1 -0.448 -1.570 -0.098 0.00 0.00 +0.170 A ATOM 3 C LIG 1 0.212 -2.393 0.819 0.00 0.00 +0.050 A ATOM 4 C LIG 1 1.584 -2.252 1.016 0.00 0.00 +0.012 A ATOM 5 C LIG 1 2.303 -1.299 0.287 0.00 0.00 -0.020 A ATOM 6 C LIG 1 1.642 -0.508 -0.666 0.00 0.00 +0.057 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 3.750 -1.186 0.496 0.00 0.00 +0.028 C ATOM 8 C LIG 1 4.402 -0.114 0.969 0.00 0.00 +0.081 C ATOM 9 C LIG 1 3.842 1.212 1.411 0.00 0.00 +0.277 C ATOM 10 O LIG 1 2.655 1.496 1.391 0.00 0.00 -0.267 OA ATOM 11 N LIG 1 4.834 2.068 1.838 0.00 0.00 -0.135 NA ATOM 12 C LIG 1 5.996 1.529 1.769 0.00 0.00 +0.247 C ATOM 13 S LIG 1 6.120 -0.093 1.179 0.00 0.00 -0.029 S BRANCH 12 14 ATOM 14 O LIG 1 7.102 2.192 2.140 0.00 0.00 -0.489 OA ATOM 15 H LIG 1 7.882 1.629 2.021 0.00 0.00 +0.294 HD ENDBRANCH 12 14 ENDBRANCH 5 7 BRANCH 1 17 ATOM 16 C LIG 1 0.144 1.282 -2.271 0.00 0.00 +0.277 C ATOM 17 O LIG 1 -0.453 0.085 -1.787 0.00 0.00 -0.491 OA ENDBRANCH 1 17 BRANCH 2 18 ATOM 18 O LIG 1 -1.804 -1.778 -0.237 0.00 0.00 -0.452 OA BRANCH 18 19 ATOM 19 C LIG 1 -2.637 -0.706 0.008 0.00 0.00 +0.140 A ATOM 20 C LIG 1 -3.764 -0.565 -0.816 0.00 0.00 +0.098 A ATOM 21 C LIG 1 -4.646 0.508 -0.582 0.00 0.00 +0.035 A ATOM 22 C LIG 1 -4.415 1.412 0.462 0.00 0.00 +0.053 A ATOM 23 C LIG 1 -3.300 1.246 1.287 0.00 0.00 +0.022 A ATOM 24 C LIG 1 -2.418 0.186 1.066 0.00 0.00 +0.048 A BRANCH 20 25 ATOM 25 C LIG 1 -4.015 -1.537 -1.939 0.00 0.00 +0.421 C ATOM 26 F LIG 1 -4.112 -2.829 -1.516 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -5.187 -1.289 -2.597 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -3.053 -1.517 -2.900 0.00 0.00 -0.166 F ENDBRANCH 20 25 BRANCH 22 29 ATOM 29 C LIG 1 -5.321 2.501 0.686 0.00 0.00 +0.099 C ATOM 30 N LIG 1 -6.057 3.380 0.866 0.00 0.00 -0.191 NA ENDBRANCH 22 29 ENDBRANCH 18 19 ENDBRANCH 2 18 TORSDOF 7