REMARK Name = BDB025822 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.303 0.672 0.612 0.00 0.00 +0.015 A ATOM 2 C LIG 1 -0.441 0.115 1.652 0.00 0.00 +0.133 A ATOM 3 F LIG 1 0.133 -0.148 2.837 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -1.792 -0.210 1.499 0.00 0.00 +0.064 A ATOM 5 C LIG 1 -2.472 -0.004 0.287 0.00 0.00 +0.054 A ATOM 6 C LIG 1 -1.750 0.696 -0.719 0.00 0.00 +0.056 A ATOM 7 C LIG 1 -0.370 0.947 -0.582 0.00 0.00 +0.036 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 -3.756 -0.555 0.052 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -3.826 -1.430 -1.157 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -4.129 -2.914 -0.796 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -3.966 -3.788 -2.047 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -5.391 -3.107 -0.041 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -6.502 -3.720 -0.749 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -5.758 -1.938 0.799 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -6.873 -1.049 0.232 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -4.518 -1.091 1.212 0.00 0.00 +0.123 C ENDBRANCH 5 8 BRANCH 1 21 ATOM 17 C LIG 1 5.778 1.923 1.596 0.00 0.00 +0.220 C ATOM 18 N LIG 1 4.500 1.528 1.207 0.00 0.00 -0.297 N ATOM 19 C LIG 1 4.100 0.134 1.006 0.00 0.00 +0.113 C ATOM 20 C LIG 1 2.628 -0.086 1.366 0.00 0.00 +0.054 C ATOM 21 C LIG 1 1.743 0.967 0.754 0.00 0.00 -0.038 C ATOM 22 C LIG 1 2.265 2.148 0.371 0.00 0.00 -0.004 C ATOM 23 C LIG 1 3.709 2.536 0.508 0.00 0.00 +0.135 C ATOM 24 O LIG 1 6.163 3.090 1.463 0.00 0.00 -0.275 OA BRANCH 17 25 ATOM 25 C LIG 1 6.718 0.891 2.207 0.00 0.00 +0.131 C BRANCH 25 29 ATOM 26 C LIG 1 9.094 -1.264 -0.707 0.00 0.00 +0.120 A ATOM 27 C LIG 1 8.285 -1.959 0.192 0.00 0.00 +0.046 A ATOM 28 C LIG 1 7.515 -1.263 1.134 0.00 0.00 +0.007 A ATOM 29 C LIG 1 7.531 0.138 1.179 0.00 0.00 -0.038 A ATOM 30 C LIG 1 8.348 0.828 0.276 0.00 0.00 +0.007 A ATOM 31 C LIG 1 9.119 0.131 -0.659 0.00 0.00 +0.046 A BRANCH 26 33 ATOM 32 C LIG 1 9.947 -3.237 -1.721 0.00 0.00 +0.277 C ATOM 33 O LIG 1 9.903 -1.818 -1.659 0.00 0.00 -0.495 OA ENDBRANCH 26 33 ENDBRANCH 25 29 ENDBRANCH 17 25 ENDBRANCH 1 21 BRANCH 6 34 ATOM 34 N LIG 1 -2.320 1.169 -1.917 0.00 0.00 -0.280 N ATOM 35 H LIG 1 -1.729 1.198 -2.738 0.00 0.00 +0.155 HD ATOM 36 C LIG 1 -3.510 1.804 -2.133 0.00 0.00 +0.250 C ATOM 37 O LIG 1 -3.903 1.974 -3.289 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 -4.285 2.384 -1.000 0.00 0.00 +0.065 A ATOM 39 C LIG 1 -3.790 3.410 -0.082 0.00 0.00 +0.073 A ATOM 40 C LIG 1 -4.604 3.867 0.893 0.00 0.00 +0.083 A ATOM 41 C LIG 1 -5.997 3.377 1.014 0.00 0.00 +0.249 A ATOM 42 O LIG 1 -6.726 3.756 1.921 0.00 0.00 -0.268 OA ATOM 43 N LIG 1 -6.407 2.514 0.030 0.00 0.00 -0.328 N ATOM 44 H LIG 1 -7.373 2.212 0.079 0.00 0.00 +0.168 HD ATOM 45 C LIG 1 -5.580 2.028 -0.952 0.00 0.00 +0.099 A BRANCH 39 46 ATOM 46 C LIG 1 -2.449 4.042 -0.289 0.00 0.00 +0.418 C ATOM 47 F LIG 1 -2.022 4.022 -1.577 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -1.487 3.452 0.462 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -2.454 5.353 0.078 0.00 0.00 -0.166 F ENDBRANCH 39 46 ENDBRANCH 36 38 ENDBRANCH 6 34 TORSDOF 8