REMARK Name = BDB029405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.973 0.039 0.096 0.00 0.00 +0.125 A ATOM 2 N LIG 1 2.425 -0.597 -0.947 0.00 0.00 -0.240 NA ATOM 3 C LIG 1 1.079 -0.740 -0.966 0.00 0.00 +0.121 A ATOM 4 C LIG 1 0.214 -0.275 0.024 0.00 0.00 +0.003 A ATOM 5 C LIG 1 0.802 0.382 1.117 0.00 0.00 -0.038 A ATOM 6 C LIG 1 -0.021 0.931 2.250 0.00 0.00 +0.044 C ATOM 7 C LIG 1 2.198 0.542 1.138 0.00 0.00 +0.047 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 -1.232 -0.484 -0.107 0.00 0.00 -0.016 A ATOM 9 C LIG 1 -2.069 0.566 -0.530 0.00 0.00 +0.014 A ATOM 10 C LIG 1 -3.426 0.326 -0.642 0.00 0.00 -0.017 A ATOM 11 C LIG 1 -4.533 1.246 -1.064 0.00 0.00 +0.133 C ATOM 12 C LIG 1 -5.764 0.337 -0.960 0.00 0.00 +0.222 C ATOM 13 N LIG 1 -5.327 -0.912 -0.534 0.00 0.00 -0.285 N ATOM 14 H LIG 1 -5.953 -1.690 -0.391 0.00 0.00 +0.155 HD ATOM 15 O LIG 1 -6.919 0.644 -1.202 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 -3.955 -0.927 -0.346 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -3.173 -1.982 0.068 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -1.798 -1.750 0.185 0.00 0.00 +0.010 A ENDBRANCH 4 8 BRANCH 1 21 ATOM 19 C LIG 1 6.693 0.162 -0.358 0.00 0.00 +0.109 C ATOM 20 C LIG 1 5.285 -0.213 -0.749 0.00 0.00 +0.215 C ATOM 21 N LIG 1 4.360 0.228 0.177 0.00 0.00 -0.271 N ATOM 22 H LIG 1 4.703 0.720 0.987 0.00 0.00 +0.156 HD ATOM 23 O LIG 1 5.080 -0.857 -1.771 0.00 0.00 -0.276 OA ENDBRANCH 1 21 TORSDOF 2