REMARK Name = BDB049158 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.786 -1.896 1.323 0.00 0.00 +0.158 C ENDROOT BRANCH 1 3 ATOM 2 CA LIG 1 -3.074 -3.079 1.842 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -2.014 -2.227 2.163 0.00 0.00 +0.016 A ATOM 4 C LIG 1 -2.274 -1.716 3.485 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -3.466 -2.285 3.929 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -4.024 -2.010 5.185 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -3.334 -1.121 6.012 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.139 -0.535 5.607 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -3.978 -0.746 7.565 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -1.598 -0.826 4.348 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -3.911 -3.115 2.933 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -4.747 -3.684 2.973 0.00 0.00 +0.166 HD BRANCH 2 14 ATOM 13 O LIG 1 -2.744 -3.743 -0.431 0.00 0.00 -0.243 OA ATOM 14 C LIG 1 -3.322 -3.826 0.641 0.00 0.00 +0.354 C BRANCH 14 15 ATOM 15 OXT LIG 1 -4.366 -4.667 0.801 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -4.406 -5.127 -0.063 0.00 0.00 +0.295 HD ENDBRANCH 14 15 ENDBRANCH 2 14 ENDBRANCH 1 3 BRANCH 1 17 ATOM 17 C LIG 1 0.143 -3.069 1.190 0.00 0.00 +0.178 A ATOM 18 N LIG 1 1.371 -3.103 0.529 0.00 0.00 -0.195 N ATOM 19 N LIG 1 1.816 -4.391 0.580 0.00 0.00 -0.039 NA ATOM 20 N LIG 1 0.936 -5.075 1.284 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 -0.094 -4.281 1.672 0.00 0.00 -0.111 NA BRANCH 18 22 ATOM 22 C LIG 1 2.181 -2.121 -0.120 0.00 0.00 +0.069 A ATOM 23 C LIG 1 3.297 -2.552 -0.863 0.00 0.00 +0.031 A ATOM 24 C LIG 1 4.107 -1.635 -1.541 0.00 0.00 +0.048 A ATOM 25 C LIG 1 3.820 -0.274 -1.500 0.00 0.00 +0.121 A ATOM 26 C LIG 1 2.748 0.167 -0.731 0.00 0.00 +0.048 A ATOM 27 C LIG 1 1.936 -0.749 -0.044 0.00 0.00 +0.031 A BRANCH 25 28 ATOM 28 O LIG 1 4.668 0.531 -2.209 0.00 0.00 -0.487 OA BRANCH 28 29 ATOM 29 C LIG 1 4.118 1.760 -2.708 0.00 0.00 +0.265 C BRANCH 29 30 ATOM 30 C LIG 1 4.369 2.943 -1.794 0.00 0.00 +0.004 A ATOM 31 C LIG 1 3.567 4.096 -1.822 0.00 0.00 +0.024 A ATOM 32 BR LIG 1 2.074 4.274 -2.986 0.00 0.00 -0.050 Br ATOM 33 C LIG 1 3.845 5.181 -0.981 0.00 0.00 +0.015 A ATOM 34 C LIG 1 4.932 5.136 -0.111 0.00 0.00 +0.001 A ATOM 35 C LIG 1 5.748 4.011 -0.084 0.00 0.00 +0.000 A ATOM 36 C LIG 1 5.474 2.928 -0.922 0.00 0.00 +0.008 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 18 22 ENDBRANCH 1 17 BRANCH 1 37 ATOM 37 N LIG 1 -1.188 -1.389 0.004 0.00 0.00 -0.303 NA ATOM 38 H LIG 1 -1.748 -2.106 -0.471 0.00 0.00 +0.123 HD BRANCH 37 39 ATOM 39 C LIG 1 -1.913 -0.120 0.046 0.00 0.00 +0.085 C BRANCH 39 40 ATOM 40 C LIG 1 -2.167 0.416 -1.378 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -3.028 1.690 -1.306 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -3.279 2.288 -2.688 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -1.973 2.560 -3.426 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -1.111 1.306 -3.513 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -0.857 0.698 -2.135 0.00 0.00 +0.005 C ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 11