REMARK Name = BDB020103 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.090 -0.980 -0.621 0.00 0.00 +0.038 A ATOM 2 C LIG 1 0.098 0.403 -0.739 0.00 0.00 +0.023 A ATOM 3 C LIG 1 1.347 0.934 -1.103 0.00 0.00 +0.002 A ATOM 4 C LIG 1 2.406 0.042 -1.338 0.00 0.00 +0.015 A ATOM 5 C LIG 1 2.225 -1.349 -1.261 0.00 0.00 -0.026 A ATOM 6 C LIG 1 0.968 -1.851 -0.899 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.528 2.391 -1.197 0.00 0.00 +0.083 A ATOM 8 C LIG 1 1.888 3.072 -2.365 0.00 0.00 +0.083 A ATOM 9 C LIG 1 2.048 4.468 -2.291 0.00 0.00 +0.054 A ATOM 10 C LIG 1 1.826 5.124 -1.092 0.00 0.00 +0.142 A ATOM 11 F LIG 1 1.970 6.451 -1.010 0.00 0.00 -0.204 F ATOM 12 C LIG 1 1.446 4.384 0.006 0.00 0.00 +0.149 A ATOM 13 N LIG 1 1.286 3.040 -0.022 0.00 0.00 -0.252 NA BRANCH 8 14 ATOM 14 C LIG 1 2.089 2.363 -3.671 0.00 0.00 +0.419 C ATOM 15 F LIG 1 3.257 1.672 -3.726 0.00 0.00 -0.166 F ATOM 16 F LIG 1 1.100 1.477 -3.967 0.00 0.00 -0.166 F ATOM 17 F LIG 1 2.128 3.220 -4.733 0.00 0.00 -0.166 F ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 1 20 ATOM 18 N LIG 1 -2.193 -0.784 0.584 0.00 0.00 -0.304 N ATOM 19 H LIG 1 -1.827 0.070 0.977 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 -1.401 -1.564 -0.224 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -1.705 -2.692 -0.597 0.00 0.00 -0.270 OA BRANCH 18 22 ATOM 22 C LIG 1 -3.487 -1.223 1.061 0.00 0.00 +0.107 C BRANCH 22 29 ATOM 23 C LIG 1 -7.235 0.915 -1.565 0.00 0.00 +0.047 C ATOM 24 C LIG 1 -6.272 0.953 -0.418 0.00 0.00 -0.015 A ATOM 25 C LIG 1 -6.293 2.014 0.488 0.00 0.00 +0.126 A ATOM 26 F LIG 1 -7.163 3.019 0.318 0.00 0.00 -0.205 F ATOM 27 C LIG 1 -5.421 2.057 1.569 0.00 0.00 +0.039 A ATOM 28 C LIG 1 -4.512 1.017 1.768 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -4.483 -0.082 0.893 0.00 0.00 -0.027 A ATOM 30 C LIG 1 -5.368 -0.096 -0.203 0.00 0.00 +0.011 A ENDBRANCH 22 29 BRANCH 22 31 ATOM 31 C LIG 1 -3.449 -1.703 2.498 0.00 0.00 +0.014 C ATOM 32 C LIG 1 -2.429 -2.720 2.955 0.00 0.00 +0.006 C ATOM 33 C LIG 1 -2.377 -1.319 3.495 0.00 0.00 +0.006 C ENDBRANCH 22 31 ENDBRANCH 18 22 ENDBRANCH 1 20 BRANCH 5 34 ATOM 34 C LIG 1 3.383 -2.284 -1.534 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 N LIG 1 4.231 -2.418 -0.371 0.00 0.00 -0.313 N ATOM 36 C LIG 1 5.393 -1.669 -0.170 0.00 0.00 +0.204 A ATOM 37 N LIG 1 5.886 -0.783 -0.959 0.00 0.00 -0.268 NA ATOM 38 H LIG 1 6.740 -0.411 -0.543 0.00 0.00 +0.190 HD ATOM 39 N LIG 1 5.874 -2.108 1.069 0.00 0.00 -0.320 N ATOM 40 C LIG 1 7.057 -1.607 1.721 0.00 0.00 +0.152 C ATOM 41 C LIG 1 5.013 -3.066 1.589 0.00 0.00 +0.106 A ATOM 42 C LIG 1 4.015 -3.255 0.715 0.00 0.00 +0.107 A ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 8