REMARK Name = BDB021029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.354 -4.222 2.903 0.00 0.00 +0.129 C ATOM 2 N LIG 1 -5.015 -2.951 2.310 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -5.049 -2.161 2.937 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -3.982 -2.886 1.408 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -3.717 -1.610 0.928 0.00 0.00 -0.278 N ATOM 6 C LIG 1 -2.616 -1.523 -0.031 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -2.229 -0.108 -0.278 0.00 0.00 +0.064 A ATOM 8 N LIG 1 -2.970 0.959 0.168 0.00 0.00 -0.328 N ATOM 9 C LIG 1 -2.342 2.109 -0.214 0.00 0.00 +0.120 A ATOM 10 N LIG 1 -1.239 1.843 -0.879 0.00 0.00 -0.231 NA ATOM 11 C LIG 1 -4.168 0.820 0.965 0.00 0.00 +0.142 C ATOM 12 C LIG 1 -1.160 0.472 -0.934 0.00 0.00 +0.094 A ATOM 13 C LIG 1 -4.756 -0.578 0.807 0.00 0.00 +0.131 C ATOM 14 O LIG 1 -3.343 -3.877 1.067 0.00 0.00 -0.253 OA ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 -0.073 -0.234 -1.589 0.00 0.00 +0.011 A ATOM 16 C LIG 1 1.281 -0.056 -1.183 0.00 0.00 +0.010 A ATOM 17 C LIG 1 2.297 -0.764 -1.854 0.00 0.00 +0.072 A ATOM 18 N LIG 1 3.596 -0.656 -1.530 0.00 0.00 -0.246 NA ATOM 19 C LIG 1 3.966 0.176 -0.524 0.00 0.00 +0.083 A ATOM 20 C LIG 1 3.052 0.901 0.228 0.00 0.00 +0.044 A ATOM 21 C LIG 1 1.954 -1.614 -2.895 0.00 0.00 +0.028 A ATOM 22 C LIG 1 0.631 -1.787 -3.302 0.00 0.00 +0.003 A ATOM 23 C LIG 1 1.701 0.781 -0.126 0.00 0.00 +0.022 A ATOM 24 C LIG 1 -0.381 -1.095 -2.650 0.00 0.00 +0.011 A BRANCH 19 25 ATOM 25 C LIG 1 5.398 0.215 -0.292 0.00 0.00 +0.038 A ATOM 26 C LIG 1 6.201 -0.905 -0.227 0.00 0.00 +0.118 A ATOM 27 N LIG 1 7.470 -0.456 -0.021 0.00 0.00 -0.274 N ATOM 28 C LIG 1 8.666 -1.253 0.102 0.00 0.00 +0.172 C ATOM 29 N LIG 1 7.555 0.884 0.069 0.00 0.00 -0.179 NA ATOM 30 C LIG 1 6.299 1.292 -0.137 0.00 0.00 +0.144 A ENDBRANCH 19 25 BRANCH 20 31 ATOM 31 C LIG 1 3.455 1.775 1.375 0.00 0.00 +0.374 C ATOM 32 F LIG 1 3.990 2.959 0.966 0.00 0.00 -0.204 F ATOM 33 F LIG 1 2.410 2.113 2.186 0.00 0.00 -0.204 F ENDBRANCH 20 31 ENDBRANCH 12 15 BRANCH 9 34 ATOM 34 C LIG 1 -2.795 3.558 0.097 0.00 0.00 +0.130 C ATOM 35 C LIG 1 -4.049 4.088 -0.495 0.00 0.00 +0.259 C ATOM 36 F LIG 1 -4.859 4.914 0.249 0.00 0.00 -0.205 F ATOM 37 F LIG 1 -4.872 3.284 -1.250 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -2.761 4.575 -1.031 0.00 0.00 +0.093 C ENDBRANCH 9 34 TORSDOF 4