REMARK Name = BDB040303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.846 -1.194 0.553 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.362 0.095 0.381 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.836 1.131 0.018 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.783 0.040 0.744 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.716 1.062 0.731 0.00 0.00 +0.018 A ATOM 6 C LIG 1 5.032 0.770 1.123 0.00 0.00 -0.029 A ATOM 7 C LIG 1 5.348 -0.560 1.510 0.00 0.00 +0.018 A ATOM 8 C LIG 1 4.385 -1.591 1.518 0.00 0.00 +0.061 A ATOM 9 C LIG 1 3.094 -1.258 1.125 0.00 0.00 -0.006 A ATOM 10 C LIG 1 1.873 -2.114 1.025 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -2.804 -1.115 -0.455 0.00 0.00 -0.039 A ATOM 12 C LIG 1 -1.465 -0.733 -0.189 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -0.490 -1.614 0.306 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -0.879 -2.936 0.550 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -2.190 -3.351 0.318 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.135 -2.451 -0.172 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -3.896 -0.036 -1.026 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -4.978 -0.604 -2.022 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -4.033 -0.232 -3.184 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -4.639 0.243 -4.295 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -3.207 -1.223 -3.592 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -3.403 0.823 -2.253 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -4.415 0.758 0.193 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 -7.367 0.293 1.077 0.00 0.00 +0.151 C ATOM 25 N LIG 1 -6.865 1.424 0.345 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -5.575 1.657 -0.061 0.00 0.00 +0.134 A ATOM 27 N LIG 1 -5.544 2.811 -0.697 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 -6.817 3.325 -0.722 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 -7.599 2.484 -0.090 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 4.732 -2.997 1.927 0.00 0.00 +0.418 C ATOM 31 F LIG 1 3.970 -3.430 2.969 0.00 0.00 -0.166 F ATOM 32 F LIG 1 4.524 -3.890 0.921 0.00 0.00 -0.166 F ATOM 33 F LIG 1 6.026 -3.155 2.314 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 6.135 1.818 1.131 0.00 0.00 +0.084 C BRANCH 34 35 ATOM 35 C LIG 1 6.832 2.033 -0.188 0.00 0.00 +0.010 C ATOM 36 C LIG 1 6.104 2.290 -1.490 0.00 0.00 +0.006 C ATOM 37 C LIG 1 6.879 1.014 -1.306 0.00 0.00 +0.006 C ENDBRANCH 34 35 BRANCH 34 38 ATOM 38 N LIG 1 5.680 3.125 1.595 0.00 0.00 -0.323 NA ATOM 39 H LIG 1 5.054 3.532 0.903 0.00 0.00 +0.119 HD ATOM 40 H LIG 1 5.138 3.007 2.448 0.00 0.00 +0.119 HD ENDBRANCH 34 38 ENDBRANCH 6 34 TORSDOF 8