REMARK Name = BDB001346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.697 -1.290 -0.104 0.00 0.00 -0.020 A ATOM 2 C LIG 1 0.136 -2.412 -0.409 0.00 0.00 +0.003 A ATOM 3 C LIG 1 1.318 -1.922 -0.974 0.00 0.00 +0.051 A ATOM 4 C LIG 1 2.349 -2.777 -1.400 0.00 0.00 +0.046 A ATOM 5 C LIG 1 2.166 -4.153 -1.240 0.00 0.00 +0.043 A ATOM 6 C LIG 1 1.003 -4.668 -0.679 0.00 0.00 +0.021 A ATOM 7 CL LIG 1 3.410 -5.231 -1.752 0.00 0.00 -0.083 Cl ATOM 8 N LIG 1 1.216 -0.545 -0.986 0.00 0.00 -0.342 N ATOM 9 C LIG 1 -0.018 -3.808 -0.260 0.00 0.00 +0.012 A ATOM 10 C LIG 1 0.002 -0.159 -0.476 0.00 0.00 +0.091 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -2.073 -1.328 0.499 0.00 0.00 +0.071 C BRANCH 11 12 ATOM 12 CA LIG 1 -3.189 -1.262 -0.553 0.00 0.00 +0.186 C BRANCH 12 15 ATOM 13 O LIG 1 -4.442 -2.039 1.922 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 -5.073 -1.367 1.112 0.00 0.00 +0.248 C ATOM 15 N LIG 1 -4.512 -0.876 -0.044 0.00 0.00 -0.298 N ATOM 16 H LIG 1 -5.138 -0.445 -0.714 0.00 0.00 +0.150 HD BRANCH 14 17 ATOM 17 C LIG 1 -6.514 -1.054 1.377 0.00 0.00 +0.079 A ATOM 18 C LIG 1 -7.295 -0.162 0.624 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -8.646 0.046 0.944 0.00 0.00 +0.047 A ATOM 20 C LIG 1 -9.219 -0.603 2.036 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -8.450 -1.471 2.805 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -7.111 -1.696 2.477 0.00 0.00 +0.017 A BRANCH 18 23 ATOM 23 O LIG 1 -6.774 0.470 -0.485 0.00 0.00 -0.455 OA BRANCH 23 24 ATOM 24 C LIG 1 -6.757 1.848 -0.469 0.00 0.00 +0.128 A ATOM 25 C LIG 1 -6.405 2.599 0.656 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -6.376 3.992 0.578 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -6.683 4.632 -0.624 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.013 3.880 -1.751 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -7.043 2.487 -1.676 0.00 0.00 +0.046 A ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 14 17 ENDBRANCH 12 15 BRANCH 12 30 ATOM 30 C LIG 1 -3.300 -2.584 -1.314 0.00 0.00 +0.326 C ATOM 31 O LIG 1 -3.882 -3.600 -0.969 0.00 0.00 -0.249 OA BRANCH 30 32 ATOM 32 OXT LIG 1 -2.682 -2.546 -2.516 0.00 0.00 -0.479 OA ATOM 33 HXT LIG 1 -2.795 -3.455 -2.865 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 12 30 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 8 34 ATOM 34 C LIG 1 2.214 0.383 -1.515 0.00 0.00 +0.157 C BRANCH 34 35 ATOM 35 C LIG 1 3.423 0.512 -0.620 0.00 0.00 -0.028 A ATOM 36 C LIG 1 3.297 0.897 0.721 0.00 0.00 +0.009 A ATOM 37 C LIG 1 4.429 1.029 1.530 0.00 0.00 +0.046 A ATOM 38 C LIG 1 5.703 0.776 1.019 0.00 0.00 +0.121 A ATOM 39 C LIG 1 5.840 0.420 -0.321 0.00 0.00 +0.046 A ATOM 40 C LIG 1 4.708 0.289 -1.134 0.00 0.00 +0.009 A BRANCH 38 41 ATOM 41 O LIG 1 6.726 0.948 1.909 0.00 0.00 -0.487 OA BRANCH 41 42 ATOM 42 C LIG 1 7.967 0.293 1.629 0.00 0.00 +0.264 C BRANCH 42 43 ATOM 43 C LIG 1 8.930 1.146 0.832 0.00 0.00 -0.010 A ATOM 44 C LIG 1 8.930 2.544 0.941 0.00 0.00 +0.007 A ATOM 45 C LIG 1 9.844 3.312 0.219 0.00 0.00 +0.000 A ATOM 46 C LIG 1 10.776 2.693 -0.611 0.00 0.00 +0.000 A ATOM 47 C LIG 1 10.798 1.303 -0.716 0.00 0.00 +0.000 A ATOM 48 C LIG 1 9.884 0.533 0.005 0.00 0.00 +0.007 A ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 13