REMARK Name = BDB008130 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.134 -0.200 -0.353 0.00 0.00 -0.302 N ATOM 2 H LIG 1 0.967 0.365 -1.179 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 0.135 -0.480 0.545 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.336 -1.254 1.486 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.185 0.324 0.397 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -2.198 -0.307 1.252 0.00 0.00 -0.300 N ATOM 7 H LIG 1 -2.280 0.049 2.194 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -2.801 -1.506 0.940 0.00 0.00 +0.245 C ATOM 9 O LIG 1 -2.709 -2.063 -0.148 0.00 0.00 -0.270 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.623 -2.119 2.014 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -4.799 -2.788 1.655 0.00 0.00 +0.013 A ATOM 12 C LIG 1 -5.594 -3.380 2.638 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -5.208 -3.318 3.977 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -4.026 -2.670 4.337 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -3.229 -2.073 3.357 0.00 0.00 +0.013 A ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 16 ATOM 16 C LIG 1 -1.639 0.578 -1.052 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -2.887 1.428 -1.151 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -2.829 2.811 -0.944 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -3.989 3.585 -1.029 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -5.221 2.996 -1.323 0.00 0.00 +0.121 A ATOM 21 C LIG 1 -5.285 1.618 -1.529 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -4.124 0.841 -1.444 0.00 0.00 +0.007 A BRANCH 20 23 ATOM 23 O LIG 1 -6.271 3.869 -1.376 0.00 0.00 -0.483 OA BRANCH 23 24 ATOM 24 C LIG 1 -7.543 3.334 -1.758 0.00 0.00 +0.342 C BRANCH 24 25 ATOM 25 C LIG 1 -8.588 4.437 -1.823 0.00 0.00 +0.424 C ATOM 26 F LIG 1 -8.767 5.033 -0.624 0.00 0.00 -0.167 F ATOM 27 F LIG 1 -8.260 5.391 -2.722 0.00 0.00 -0.167 F ATOM 28 F LIG 1 -9.785 3.925 -2.199 0.00 0.00 -0.167 F ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 5 16 ENDBRANCH 3 5 BRANCH 1 29 ATOM 29 C LIG 1 2.384 -0.960 -0.382 0.00 0.00 +0.163 C BRANCH 29 32 ATOM 30 N LIG 1 4.745 -0.459 -1.095 0.00 0.00 -0.310 N ATOM 31 H LIG 1 5.326 0.184 -1.621 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 3.421 -0.137 -1.167 0.00 0.00 +0.234 C ATOM 33 O LIG 1 3.085 0.798 -1.900 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 5.417 -1.264 -0.094 0.00 0.00 +0.139 C BRANCH 34 38 ATOM 35 C LIG 1 7.472 1.297 2.727 0.00 0.00 -0.034 A ATOM 36 C LIG 1 6.129 0.953 2.926 0.00 0.00 +0.005 A ATOM 37 C LIG 1 5.466 0.119 2.022 0.00 0.00 +0.005 A ATOM 38 C LIG 1 6.134 -0.386 0.899 0.00 0.00 -0.030 A ATOM 39 C LIG 1 7.474 -0.027 0.690 0.00 0.00 +0.005 A ATOM 40 C LIG 1 8.135 0.806 1.595 0.00 0.00 +0.005 A BRANCH 35 41 ATOM 41 C LIG 1 8.178 2.220 3.688 0.00 0.00 +0.113 C BRANCH 41 42 ATOM 42 N LIG 1 8.055 3.612 3.272 0.00 0.00 -0.326 NA ATOM 43 H LIG 1 8.428 3.705 2.327 0.00 0.00 +0.119 HD ATOM 44 H LIG 1 7.065 3.844 3.195 0.00 0.00 +0.119 HD ENDBRANCH 41 42 ENDBRANCH 35 41 ENDBRANCH 34 38 ENDBRANCH 30 34 ENDBRANCH 29 32 BRANCH 29 45 ATOM 45 C LIG 1 2.210 -2.376 -0.968 0.00 0.00 +0.067 C BRANCH 45 46 ATOM 46 C LIG 1 1.470 -2.432 -2.287 0.00 0.00 -0.045 A ATOM 47 C LIG 1 0.102 -2.739 -2.312 0.00 0.00 +0.004 A ATOM 48 C LIG 1 -0.599 -2.764 -3.518 0.00 0.00 +0.000 A ATOM 49 C LIG 1 0.061 -2.487 -4.713 0.00 0.00 +0.000 A ATOM 50 C LIG 1 1.422 -2.187 -4.702 0.00 0.00 +0.000 A ATOM 51 C LIG 1 2.124 -2.160 -3.496 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 29 45 ENDBRANCH 1 29 TORSDOF 16