REMARK Name = BDB037658 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.062 -2.530 -0.103 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.927 -1.591 -0.686 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -0.653 -0.245 -0.806 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.879 0.368 -1.188 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.844 -0.563 -1.292 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 0.690 0.329 -0.503 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.738 -0.809 -0.554 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.201 -1.758 -1.216 0.00 0.00 -0.217 N ATOM 9 C LIG 1 1.254 -2.098 0.161 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.024 -2.733 0.893 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.092 1.805 -1.455 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.331 2.377 -1.192 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -4.520 1.755 -0.680 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -5.598 2.797 -0.575 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -5.031 4.077 -1.126 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -5.080 2.118 0.665 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -3.511 3.836 -1.307 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -1.174 2.498 -1.897 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -2.753 4.577 -0.271 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -2.202 5.175 0.559 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 6 21 ATOM 21 C LIG 1 0.547 1.070 0.825 0.00 0.00 -0.037 A ATOM 22 C LIG 1 0.605 2.478 0.819 0.00 0.00 +0.007 A ATOM 23 C LIG 1 0.463 3.214 1.998 0.00 0.00 +0.038 A ATOM 24 C LIG 1 0.278 2.548 3.200 0.00 0.00 +0.123 A ATOM 25 F LIG 1 0.146 3.247 4.335 0.00 0.00 -0.205 F ATOM 26 C LIG 1 0.230 1.162 3.242 0.00 0.00 +0.038 A ATOM 27 C LIG 1 0.361 0.425 2.061 0.00 0.00 +0.007 A ENDBRANCH 6 21 BRANCH 8 28 ATOM 28 C LIG 1 -2.808 -2.901 -1.810 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -2.031 -3.951 -2.321 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -2.647 -5.045 -2.933 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -4.035 -5.089 -3.055 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -4.811 -4.034 -2.576 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -4.201 -2.937 -1.964 0.00 0.00 +0.028 A ENDBRANCH 8 28 BRANCH 7 34 ATOM 34 N LIG 1 3.052 -0.428 -0.034 0.00 0.00 -0.299 N ATOM 35 H LIG 1 3.287 -0.778 0.886 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 3.871 0.434 -0.718 0.00 0.00 +0.245 C ATOM 37 O LIG 1 3.543 0.933 -1.791 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 5.190 0.761 -0.103 0.00 0.00 +0.037 A ATOM 39 C LIG 1 5.787 -0.029 0.891 0.00 0.00 +0.025 A ATOM 40 C LIG 1 7.037 0.324 1.432 0.00 0.00 +0.056 A ATOM 41 C LIG 1 7.695 1.464 0.944 0.00 0.00 +0.012 A ATOM 42 C LIG 1 7.113 2.242 -0.055 0.00 0.00 +0.001 A ATOM 43 C LIG 1 5.867 1.892 -0.576 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 7.681 -0.545 2.488 0.00 0.00 +0.417 C ATOM 45 F LIG 1 6.782 -1.051 3.377 0.00 0.00 -0.166 F ATOM 46 F LIG 1 8.612 0.111 3.232 0.00 0.00 -0.166 F ATOM 47 F LIG 1 8.320 -1.622 1.952 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 7 34 BRANCH 1 49 ATOM 48 C LIG 1 -0.899 -3.435 2.056 0.00 0.00 +0.025 C ATOM 49 C LIG 1 -0.523 -3.729 0.608 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 8