REMARK Name = BDB064775 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.511 -0.217 -0.781 0.00 0.00 +0.218 C ATOM 2 N LIG 1 -2.349 -0.961 -0.694 0.00 0.00 -0.298 N ATOM 3 C LIG 1 -1.588 -1.257 -1.914 0.00 0.00 +0.126 C ATOM 4 C LIG 1 -0.197 -0.595 -1.881 0.00 0.00 +0.127 C ATOM 5 N LIG 1 0.508 -0.938 -0.630 0.00 0.00 -0.297 N ATOM 6 C LIG 1 -0.247 -0.687 0.608 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -1.640 -1.343 0.535 0.00 0.00 +0.126 C ATOM 8 O LIG 1 -3.969 0.152 -1.864 0.00 0.00 -0.276 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 1.833 -0.502 -0.585 0.00 0.00 +0.218 A ATOM 10 N LIG 1 2.436 -0.387 0.612 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 3.736 -0.016 0.636 0.00 0.00 +0.161 A ATOM 12 C LIG 1 4.481 0.250 -0.486 0.00 0.00 +0.157 A ATOM 13 C LIG 1 3.777 0.120 -1.659 0.00 0.00 +0.161 A ATOM 14 N LIG 1 2.479 -0.250 -1.734 0.00 0.00 -0.219 NA BRANCH 12 15 ATOM 15 O LIG 1 5.785 0.618 -0.568 0.00 0.00 -0.484 OA BRANCH 15 16 ATOM 16 C LIG 1 6.513 0.664 0.661 0.00 0.00 +0.264 C BRANCH 16 17 ATOM 17 C LIG 1 7.961 0.979 0.369 0.00 0.00 -0.010 A ATOM 18 C LIG 1 8.678 0.233 -0.577 0.00 0.00 +0.007 A ATOM 19 C LIG 1 10.028 0.500 -0.822 0.00 0.00 +0.008 A ATOM 20 C LIG 1 10.693 1.507 -0.114 0.00 0.00 -0.025 A ATOM 21 C LIG 1 9.977 2.259 0.825 0.00 0.00 +0.008 A ATOM 22 C LIG 1 8.626 1.994 1.069 0.00 0.00 +0.007 A BRANCH 20 23 ATOM 23 C LIG 1 12.105 1.775 -0.410 0.00 0.00 +0.013 C ATOM 24 C LIG 1 13.026 1.983 0.543 0.00 0.00 +0.070 C BRANCH 24 25 ATOM 25 C LIG 1 14.442 2.301 0.241 0.00 0.00 +0.259 C ATOM 26 N LIG 1 15.087 1.585 -0.730 0.00 0.00 -0.194 N ATOM 27 H LIG 1 16.095 1.717 -0.702 0.00 0.00 +0.183 HD ATOM 28 O LIG 1 15.008 3.200 0.858 0.00 0.00 -0.269 OA BRANCH 26 29 ATOM 29 O LIG 1 14.675 0.247 -0.928 0.00 0.00 -0.295 OA ATOM 30 H LIG 1 14.270 0.289 -1.814 0.00 0.00 +0.241 HD ENDBRANCH 26 29 ENDBRANCH 24 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 5 9 BRANCH 1 31 ATOM 31 C LIG 1 -4.255 0.122 0.495 0.00 0.00 +0.124 C BRANCH 31 32 ATOM 32 C LIG 1 -4.970 -1.102 1.055 0.00 0.00 +0.169 C BRANCH 32 33 ATOM 33 O LIG 1 -6.377 -1.096 0.797 0.00 0.00 -0.377 OA BRANCH 33 34 ATOM 34 C LIG 1 -6.711 -1.307 -0.581 0.00 0.00 +0.181 C BRANCH 34 36 ATOM 35 C LIG 1 -8.614 -1.809 -2.148 0.00 0.00 +0.030 C ATOM 36 C LIG 1 -8.227 -1.592 -0.688 0.00 0.00 +0.093 C BRANCH 36 37 ATOM 37 N LIG 1 -8.990 -0.458 -0.141 0.00 0.00 -0.337 N ATOM 38 H LIG 1 -8.365 0.304 0.146 0.00 0.00 +0.146 HD BRANCH 37 39 ATOM 39 C LIG 1 -10.134 -0.537 0.648 0.00 0.00 +0.064 A ATOM 40 C LIG 1 -10.550 0.376 1.544 0.00 0.00 +0.142 A ATOM 41 C LIG 1 -11.792 0.173 2.317 0.00 0.00 +0.278 A ATOM 42 O LIG 1 -12.201 0.991 3.134 0.00 0.00 -0.266 OA ATOM 43 N LIG 1 -12.476 -0.990 2.079 0.00 0.00 -0.243 N ATOM 44 H LIG 1 -13.337 -1.143 2.595 0.00 0.00 +0.192 HD ATOM 45 N LIG 1 -12.130 -1.940 1.173 0.00 0.00 -0.178 NA ATOM 46 C LIG 1 -11.042 -1.716 0.510 0.00 0.00 +0.156 A BRANCH 40 47 ATOM 47 C LIG 1 -9.867 1.642 1.885 0.00 0.00 +0.424 C ATOM 48 F LIG 1 -9.510 1.717 3.194 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -8.703 1.810 1.187 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -10.616 2.740 1.604 0.00 0.00 -0.166 F ENDBRANCH 40 47 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 15