REMARK Name = BDB037688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.374 2.855 -0.688 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.791 2.122 -0.393 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.826 0.753 -0.181 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.201 0.398 -0.215 0.00 0.00 +0.090 A ATOM 5 N LIG 1 -2.957 1.486 -0.416 0.00 0.00 -0.167 NA ATOM 6 C LIG 1 0.414 -0.063 -0.101 0.00 0.00 +0.083 C ATOM 7 C LIG 1 1.497 0.588 -0.974 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.114 2.538 -0.244 0.00 0.00 -0.218 N ATOM 9 C LIG 1 1.573 2.130 -0.841 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.669 2.687 -0.995 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.772 -0.234 1.374 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.120 -1.524 1.826 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.480 -1.751 3.156 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.508 -0.688 4.046 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.860 -0.902 5.320 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.189 0.596 3.629 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.830 0.826 2.298 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -2.666 3.776 0.175 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -3.957 4.130 -0.239 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -4.522 5.333 0.189 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.814 6.169 1.051 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.548 5.797 1.502 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -1.978 4.596 1.075 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.843 0.035 -0.795 0.00 0.00 -0.299 N ATOM 25 H LIG 1 3.592 0.722 -0.763 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.135 -1.268 -1.120 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.282 -2.069 -1.485 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.563 -1.675 -1.027 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.003 -2.747 -1.816 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.338 -3.180 -1.758 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.228 -2.517 -0.900 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.790 -1.460 -0.100 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.459 -1.041 -0.158 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 6.809 -4.315 -2.634 0.00 0.00 +0.417 C ATOM 35 F LIG 1 7.144 -3.895 -3.885 0.00 0.00 -0.166 F ATOM 36 F LIG 1 5.869 -5.285 -2.802 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.912 -4.947 -2.144 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 1.201 5.163 -0.137 0.00 0.00 +0.025 C ATOM 39 C LIG 1 0.417 4.264 -1.087 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.882 -0.949 -0.092 0.00 0.00 +0.131 C BRANCH 40 41 ATOM 41 N LIG 1 -2.473 -1.595 1.187 0.00 0.00 -0.274 N ATOM 42 H LIG 1 -1.483 -1.851 1.210 0.00 0.00 +0.158 HD BRANCH 41 43 ATOM 43 C LIG 1 -3.086 -1.338 2.348 0.00 0.00 +0.167 C ATOM 44 N LIG 1 -3.620 -1.140 3.353 0.00 0.00 -0.174 NA ENDBRANCH 41 43 ENDBRANCH 40 41 BRANCH 40 45 ATOM 45 C LIG 1 -2.589 -1.884 -1.272 0.00 0.00 +0.032 C BRANCH 45 46 ATOM 46 C LIG 1 -3.249 -3.270 -1.175 0.00 0.00 +0.036 C BRANCH 46 47 ATOM 47 C LIG 1 -4.767 -3.246 -0.957 0.00 0.00 +0.140 C BRANCH 47 48 ATOM 48 O LIG 1 -5.361 -2.401 -1.940 0.00 0.00 -0.390 OA ATOM 49 H LIG 1 -6.314 -2.348 -1.753 0.00 0.00 +0.210 HD ENDBRANCH 47 48 BRANCH 47 50 ATOM 50 C LIG 1 -5.371 -4.656 -1.033 0.00 0.00 +0.187 C BRANCH 50 51 ATOM 51 O LIG 1 -4.876 -5.499 -0.002 0.00 0.00 -0.392 OA ATOM 52 H LIG 1 -5.145 -5.118 0.852 0.00 0.00 +0.210 HD ENDBRANCH 50 51 ENDBRANCH 47 50 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 40 45 ENDBRANCH 4 40 TORSDOF 15