REMARK Name = BDB061835 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.841 -4.347 -1.004 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.688 -3.154 -0.775 0.00 0.00 +0.244 C ATOM 3 N LIG 1 -0.536 -2.519 -0.831 0.00 0.00 -0.307 N ATOM 4 H LIG 1 -0.623 -1.650 -0.318 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.844 -2.307 -0.374 0.00 0.00 +0.037 A ATOM 6 C LIG 1 2.901 -2.914 0.318 0.00 0.00 +0.023 A ATOM 7 C LIG 1 4.008 -2.138 0.711 0.00 0.00 +0.001 A ATOM 8 C LIG 1 5.207 -2.436 1.412 0.00 0.00 +0.027 A ATOM 9 C LIG 1 5.938 -1.275 1.504 0.00 0.00 +0.087 A ATOM 10 N LIG 1 5.223 -0.272 0.893 0.00 0.00 -0.342 N ATOM 11 C LIG 1 4.037 -0.776 0.391 0.00 0.00 +0.049 A ATOM 12 C LIG 1 2.992 -0.162 -0.320 0.00 0.00 +0.027 A ATOM 13 C LIG 1 1.898 -0.948 -0.698 0.00 0.00 +0.015 A BRANCH 10 14 ATOM 14 C LIG 1 5.702 1.098 0.756 0.00 0.00 +0.157 C BRANCH 14 15 ATOM 15 C LIG 1 5.495 1.893 2.022 0.00 0.00 -0.025 A ATOM 16 C LIG 1 4.231 2.407 2.346 0.00 0.00 +0.043 A ATOM 17 C LIG 1 4.054 3.132 3.521 0.00 0.00 +0.124 A ATOM 18 F LIG 1 2.842 3.620 3.817 0.00 0.00 -0.205 F ATOM 19 C LIG 1 5.114 3.360 4.390 0.00 0.00 +0.038 A ATOM 20 C LIG 1 6.374 2.852 4.082 0.00 0.00 +0.003 A ATOM 21 C LIG 1 6.563 2.121 2.905 0.00 0.00 +0.005 A ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 2 5 BRANCH 3 22 ATOM 22 C LIG 1 -1.735 -3.291 -1.046 0.00 0.00 +0.140 C BRANCH 22 23 ATOM 23 C LIG 1 -2.878 -2.401 -1.483 0.00 0.00 -0.019 A ATOM 24 C LIG 1 -3.642 -1.644 -0.565 0.00 0.00 +0.061 A ATOM 25 C LIG 1 -4.687 -0.834 -1.049 0.00 0.00 +0.037 A ATOM 26 C LIG 1 -4.962 -0.762 -2.412 0.00 0.00 +0.048 A ATOM 27 C LIG 1 -4.188 -1.478 -3.320 0.00 0.00 +0.025 A ATOM 28 C LIG 1 -3.156 -2.294 -2.858 0.00 0.00 +0.007 A BRANCH 24 29 ATOM 29 C LIG 1 -3.352 -1.670 0.918 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -2.064 -1.319 1.194 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -3.543 -2.896 1.474 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -4.126 -0.809 1.637 0.00 0.00 -0.166 F ENDBRANCH 24 29 BRANCH 26 33 ATOM 33 N LIG 1 -5.991 0.111 -2.876 0.00 0.00 -0.220 N ATOM 34 H LIG 1 -6.481 -0.235 -3.703 0.00 0.00 +0.173 HD BRANCH 33 35 ATOM 35 S LIG 1 -5.526 1.716 -3.198 0.00 0.00 +0.046 S ATOM 36 O LIG 1 -6.706 2.358 -3.737 0.00 0.00 -0.155 OA ATOM 37 O LIG 1 -4.292 1.687 -3.954 0.00 0.00 -0.155 OA BRANCH 35 38 ATOM 38 C LIG 1 -5.126 2.492 -1.604 0.00 0.00 +0.151 C ATOM 39 C LIG 1 -6.309 2.665 -0.688 0.00 0.00 +0.030 C ATOM 40 C LIG 1 -5.713 3.860 -1.384 0.00 0.00 +0.030 C ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 26 33 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 9