REMARK Name = BDB025949 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.050 0.785 0.378 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.676 -0.578 0.319 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.675 -0.942 0.294 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.693 0.029 0.341 0.00 0.00 +0.021 A ATOM 5 C LIG 1 1.296 1.374 0.406 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.217 2.349 0.464 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.046 1.753 0.424 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.899 2.782 -1.992 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.269 2.422 -0.642 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.250 3.523 0.365 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -4.019 4.851 -0.211 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.261 3.253 1.451 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -3.807 3.802 2.774 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.897 1.752 1.642 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.427 1.106 0.391 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.871 1.780 -0.853 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.115 -0.362 0.319 0.00 0.00 +0.003 A ATOM 18 C LIG 1 4.061 0.304 -0.465 0.00 0.00 +0.123 A ATOM 19 N LIG 1 5.380 -0.008 -0.537 0.00 0.00 -0.221 NA ATOM 20 C LIG 1 5.794 -1.045 0.217 0.00 0.00 +0.215 A ATOM 21 C LIG 1 4.952 -1.780 1.033 0.00 0.00 +0.068 A ATOM 22 C LIG 1 3.602 -1.432 1.082 0.00 0.00 +0.015 A BRANCH 20 23 ATOM 23 O LIG 1 7.119 -1.429 0.202 0.00 0.00 -0.476 OA BRANCH 23 24 ATOM 24 C LIG 1 7.927 -0.617 -0.649 0.00 0.00 +0.234 C BRANCH 24 25 ATOM 25 C LIG 1 9.330 -1.145 -0.589 0.00 0.00 +0.027 C ATOM 26 C LIG 1 10.254 -0.742 0.532 0.00 0.00 +0.007 C ATOM 27 C LIG 1 10.504 -0.240 -0.864 0.00 0.00 +0.007 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 28 ATOM 28 N LIG 1 -1.745 -1.499 0.292 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.648 -1.025 0.300 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.686 -2.868 0.319 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -0.686 -3.570 0.392 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -3.036 -3.504 0.323 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -3.977 -3.439 -0.791 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -5.164 -4.071 -0.686 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -5.517 -4.823 0.544 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -6.598 -5.385 0.654 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -4.560 -4.839 1.527 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -4.791 -5.368 2.360 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -3.346 -4.206 1.425 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -3.585 -2.704 -2.034 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -2.361 -3.059 -2.490 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -3.569 -1.363 -1.826 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -4.455 -2.917 -3.055 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 8