REMARK Name = BDB041214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.670 -1.085 0.662 0.00 0.00 -0.322 N ATOM 2 H LIG 1 -0.070 -1.776 1.097 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.006 -1.236 1.015 0.00 0.00 +0.166 A ATOM 4 C LIG 1 -2.516 -2.424 1.519 0.00 0.00 +0.192 A ATOM 5 C LIG 1 -3.854 -2.549 1.841 0.00 0.00 +0.115 A ATOM 6 C LIG 1 -4.024 -3.867 2.320 0.00 0.00 +0.069 A ATOM 7 C LIG 1 -2.782 -4.460 2.262 0.00 0.00 +0.198 A ATOM 8 N LIG 1 -4.745 -1.548 1.690 0.00 0.00 -0.224 NA ATOM 9 C LIG 1 -4.201 -0.419 1.184 0.00 0.00 +0.163 A ATOM 10 O LIG 1 -1.852 -3.588 1.779 0.00 0.00 -0.458 OA ATOM 11 N LIG 1 -2.895 -0.224 0.875 0.00 0.00 -0.209 NA BRANCH 9 12 ATOM 12 C LIG 1 -5.115 0.728 1.003 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -5.064 1.573 -0.140 0.00 0.00 -0.034 A ATOM 14 C LIG 1 -5.946 2.676 -0.189 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -6.874 2.930 0.821 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -6.944 2.085 1.918 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -6.074 1.000 2.007 0.00 0.00 +0.012 A BRANCH 13 18 ATOM 18 C LIG 1 -4.101 1.350 -1.295 0.00 0.00 +0.020 C ATOM 19 C LIG 1 -4.583 1.403 -2.728 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -4.199 0.089 -2.125 0.00 0.00 +0.009 C ENDBRANCH 13 18 ENDBRANCH 9 12 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 -0.171 0.279 0.634 0.00 0.00 +0.142 C BRANCH 21 23 ATOM 22 C LIG 1 1.881 0.515 -0.870 0.00 0.00 +0.125 A ATOM 23 C LIG 1 1.325 0.263 0.398 0.00 0.00 +0.011 A ATOM 24 C LIG 1 2.180 -0.026 1.477 0.00 0.00 +0.009 A ATOM 25 C LIG 1 3.563 -0.069 1.302 0.00 0.00 +0.012 A ATOM 26 C LIG 1 4.120 0.162 0.041 0.00 0.00 +0.021 A ATOM 27 C LIG 1 3.271 0.470 -1.033 0.00 0.00 +0.057 A BRANCH 26 28 ATOM 28 C LIG 1 5.567 0.127 -0.182 0.00 0.00 +0.141 A ATOM 29 N LIG 1 6.419 -0.890 0.195 0.00 0.00 -0.333 N ATOM 30 C LIG 1 6.059 -2.146 0.811 0.00 0.00 +0.150 C ATOM 31 C LIG 1 7.690 -0.548 -0.181 0.00 0.00 +0.119 A ATOM 32 C LIG 1 7.579 0.671 -0.825 0.00 0.00 +0.162 A ATOM 33 N LIG 1 6.247 1.059 -0.828 0.00 0.00 -0.224 NA BRANCH 32 34 ATOM 34 C LIG 1 8.660 1.504 -1.449 0.00 0.00 +0.436 C ATOM 35 F LIG 1 9.840 0.827 -1.524 0.00 0.00 -0.164 F ATOM 36 F LIG 1 8.913 2.635 -0.738 0.00 0.00 -0.164 F ATOM 37 F LIG 1 8.358 1.889 -2.717 0.00 0.00 -0.164 F ENDBRANCH 32 34 ENDBRANCH 26 28 BRANCH 22 39 ATOM 38 C LIG 1 1.518 1.044 -3.171 0.00 0.00 +0.277 C ATOM 39 O LIG 1 0.993 0.802 -1.872 0.00 0.00 -0.495 OA ENDBRANCH 22 39 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 8