REMARK Name = BDB032322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.510 -2.258 -0.477 0.00 0.00 +0.066 C ATOM 2 C LIG 1 -0.182 -0.943 -0.688 0.00 0.00 +0.045 A ATOM 3 C LIG 1 0.505 0.208 -1.072 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -0.250 1.372 -1.238 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -1.626 1.351 -1.024 0.00 0.00 +0.044 A ATOM 6 C LIG 1 -2.247 0.171 -0.631 0.00 0.00 +0.122 A ATOM 7 N LIG 1 -1.526 -0.959 -0.479 0.00 0.00 -0.237 NA ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -3.638 0.137 -0.431 0.00 0.00 -0.306 N ATOM 9 C LIG 1 -4.161 -1.242 -0.252 0.00 0.00 +0.182 C ATOM 10 C LIG 1 -5.618 -1.269 0.086 0.00 0.00 +0.151 A ATOM 11 N LIG 1 -6.452 -2.283 0.136 0.00 0.00 -0.132 NA ATOM 12 N LIG 1 -7.681 -1.797 0.524 0.00 0.00 -0.125 NA ATOM 13 C LIG 1 -7.576 -0.491 0.706 0.00 0.00 +0.238 A ATOM 14 N LIG 1 -6.282 -0.131 0.454 0.00 0.00 -0.305 N ATOM 15 C LIG 1 -5.667 1.178 0.498 0.00 0.00 +0.144 C ATOM 16 C LIG 1 -4.135 1.083 0.584 0.00 0.00 +0.128 C BRANCH 13 17 ATOM 17 C LIG 1 -8.625 0.472 1.113 0.00 0.00 +0.452 C ATOM 18 F LIG 1 -9.868 -0.063 1.174 0.00 0.00 -0.163 F ATOM 19 F LIG 1 -8.360 1.004 2.337 0.00 0.00 -0.163 F ATOM 20 F LIG 1 -8.689 1.527 0.254 0.00 0.00 -0.163 F ENDBRANCH 13 17 ENDBRANCH 6 8 BRANCH 3 21 ATOM 21 C LIG 1 1.995 0.252 -1.302 0.00 0.00 +0.138 C BRANCH 21 22 ATOM 22 N LIG 1 2.622 1.046 -0.241 0.00 0.00 -0.339 N ATOM 23 H LIG 1 2.269 0.776 0.672 0.00 0.00 +0.146 HD BRANCH 22 24 ATOM 24 C LIG 1 4.038 0.981 -0.289 0.00 0.00 +0.035 A ATOM 25 C LIG 1 4.798 0.135 0.572 0.00 0.00 +0.008 A ATOM 26 C LIG 1 6.207 0.094 0.426 0.00 0.00 +0.023 A ATOM 27 C LIG 1 6.941 -0.739 1.300 0.00 0.00 +0.124 A ATOM 28 N LIG 1 6.382 -1.518 2.242 0.00 0.00 -0.240 NA ATOM 29 C LIG 1 5.043 -1.477 2.353 0.00 0.00 +0.113 A ATOM 30 C LIG 1 6.818 0.868 -0.586 0.00 0.00 +0.012 A ATOM 31 C LIG 1 6.066 1.674 -1.435 0.00 0.00 +0.003 A ATOM 32 C LIG 1 4.227 -0.685 1.565 0.00 0.00 +0.030 A ATOM 33 C LIG 1 4.686 1.726 -1.287 0.00 0.00 +0.023 A BRANCH 27 34 ATOM 34 N LIG 1 8.337 -0.824 1.242 0.00 0.00 -0.343 N ATOM 35 H LIG 1 8.753 0.092 1.368 0.00 0.00 +0.144 HD ATOM 36 H LIG 1 8.609 -1.457 1.991 0.00 0.00 +0.144 HD ENDBRANCH 27 34 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 3 21 TORSDOF 6