REMARK Name = BDB025631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.549 1.093 0.531 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.220 -0.069 -0.205 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.107 -0.324 -0.572 0.00 0.00 +0.036 A ATOM 4 C LIG 1 2.142 0.568 -0.231 0.00 0.00 +0.022 A ATOM 5 C LIG 1 1.787 1.716 0.495 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.726 2.611 0.839 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.472 1.981 0.874 0.00 0.00 +0.064 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -5.155 3.378 2.230 0.00 0.00 +0.105 C ATOM 9 N LIG 1 -3.742 3.094 2.465 0.00 0.00 -0.302 NA ATOM 10 C LIG 1 -2.887 3.583 1.363 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -2.503 2.529 0.299 0.00 0.00 +0.120 C ATOM 12 N LIG 1 -1.903 1.304 0.890 0.00 0.00 -0.326 N ATOM 13 C LIG 1 -2.116 1.169 2.356 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -3.536 1.651 2.723 0.00 0.00 +0.103 C ENDBRANCH 1 12 BRANCH 4 15 ATOM 15 C LIG 1 3.534 0.302 -0.625 0.00 0.00 +0.021 A ATOM 16 C LIG 1 3.893 -0.183 -1.873 0.00 0.00 +0.126 A ATOM 17 N LIG 1 5.160 -0.436 -2.267 0.00 0.00 -0.203 NA ATOM 18 C LIG 1 6.115 -0.195 -1.363 0.00 0.00 +0.318 A ATOM 19 N LIG 1 5.909 0.272 -0.123 0.00 0.00 -0.203 NA ATOM 20 C LIG 1 4.620 0.509 0.210 0.00 0.00 +0.126 A BRANCH 18 21 ATOM 21 O LIG 1 7.394 -0.461 -1.791 0.00 0.00 -0.453 OA BRANCH 21 22 ATOM 22 C LIG 1 8.382 -0.189 -0.794 0.00 0.00 +0.345 C BRANCH 22 23 ATOM 23 C LIG 1 9.766 -0.500 -1.331 0.00 0.00 +0.424 C ATOM 24 F LIG 1 10.706 -0.243 -0.389 0.00 0.00 -0.167 F ATOM 25 F LIG 1 9.891 -1.801 -1.676 0.00 0.00 -0.167 F ATOM 26 F LIG 1 10.068 0.252 -2.412 0.00 0.00 -0.167 F ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 4 15 BRANCH 2 27 ATOM 27 N LIG 1 -1.306 -0.910 -0.528 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -2.185 -0.549 -0.156 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -1.298 -2.050 -1.291 0.00 0.00 +0.250 C ATOM 30 O LIG 1 -0.339 -2.555 -1.860 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 -2.655 -2.648 -1.456 0.00 0.00 +0.065 A ATOM 32 C LIG 1 -3.444 -3.213 -0.366 0.00 0.00 +0.073 A ATOM 33 C LIG 1 -4.651 -3.749 -0.637 0.00 0.00 +0.083 A ATOM 34 C LIG 1 -5.181 -3.765 -2.023 0.00 0.00 +0.249 A ATOM 35 O LIG 1 -6.284 -4.231 -2.273 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -4.357 -3.228 -2.980 0.00 0.00 -0.328 N ATOM 37 H LIG 1 -4.708 -3.258 -3.931 0.00 0.00 +0.168 HD ATOM 38 C LIG 1 -3.123 -2.690 -2.715 0.00 0.00 +0.099 A BRANCH 32 39 ATOM 39 C LIG 1 -2.877 -3.215 1.019 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -3.610 -3.971 1.877 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -2.858 -1.962 1.541 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.611 -3.693 1.068 0.00 0.00 -0.166 F ENDBRANCH 32 39 ENDBRANCH 29 31 ENDBRANCH 2 27 TORSDOF 8