REMARK Name = BDB047420 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.274 -0.469 1.190 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.058 0.125 1.518 0.00 0.00 +0.047 A ATOM 3 C LIG 1 -1.126 -0.262 0.878 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -1.126 -1.245 -0.122 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.109 -1.823 -0.448 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.294 -1.445 0.201 0.00 0.00 +0.047 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.342 -1.654 -0.768 0.00 0.00 -0.264 N ATOM 8 C LIG 1 -3.639 -1.436 -0.089 0.00 0.00 +0.121 C ATOM 9 C LIG 1 -4.530 -2.690 -0.269 0.00 0.00 +0.106 C ATOM 10 N LIG 1 -4.607 -3.251 -1.617 0.00 0.00 -0.306 NA ATOM 11 H LIG 1 -5.569 -3.294 -1.950 0.00 0.00 +0.122 HD ATOM 12 C LIG 1 -3.765 -2.553 -2.596 0.00 0.00 +0.178 C ATOM 13 C LIG 1 -2.365 -2.208 -2.064 0.00 0.00 +0.234 C ATOM 14 O LIG 1 -1.392 -2.337 -2.807 0.00 0.00 -0.274 OA BRANCH 8 15 ATOM 15 C LIG 1 -4.356 -0.156 -0.585 0.00 0.00 +0.184 C BRANCH 15 16 ATOM 16 O LIG 1 -4.419 0.852 0.435 0.00 0.00 -0.373 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.460 0.655 1.396 0.00 0.00 +0.195 C BRANCH 17 18 ATOM 18 C LIG 1 -6.817 1.042 0.861 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -6.973 2.167 0.038 0.00 0.00 +0.026 A ATOM 20 C LIG 1 -8.234 2.531 -0.444 0.00 0.00 +0.044 A ATOM 21 CL LIG 1 -8.338 3.920 -1.468 0.00 0.00 -0.083 Cl ATOM 22 C LIG 1 -9.372 1.784 -0.103 0.00 0.00 -0.032 A ATOM 23 C LIG 1 -10.741 2.141 -0.614 0.00 0.00 +0.045 C ATOM 24 C LIG 1 -9.216 0.669 0.735 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -7.954 0.305 1.216 0.00 0.00 +0.006 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 8 15 ENDBRANCH 4 7 BRANCH 1 26 ATOM 26 O LIG 1 2.348 -0.006 1.895 0.00 0.00 -0.492 OA BRANCH 26 27 ATOM 27 C LIG 1 3.602 -0.651 1.662 0.00 0.00 +0.231 C BRANCH 27 28 ATOM 28 C LIG 1 4.645 -0.019 2.582 0.00 0.00 +0.069 C BRANCH 28 29 ATOM 29 C LIG 1 5.000 1.405 2.157 0.00 0.00 +0.163 C BRANCH 29 30 ATOM 30 O LIG 1 5.628 1.423 0.875 0.00 0.00 -0.375 OA BRANCH 30 31 ATOM 31 C LIG 1 7.045 1.227 0.945 0.00 0.00 +0.198 C BRANCH 31 33 ATOM 32 C LIG 1 9.028 0.767 -0.553 0.00 0.00 +0.125 A ATOM 33 C LIG 1 7.670 1.126 -0.431 0.00 0.00 +0.020 A ATOM 34 C LIG 1 6.932 1.413 -1.593 0.00 0.00 +0.009 A ATOM 35 C LIG 1 7.526 1.334 -2.852 0.00 0.00 +0.001 A ATOM 36 C LIG 1 8.864 0.972 -2.967 0.00 0.00 +0.004 A ATOM 37 C LIG 1 9.614 0.690 -1.822 0.00 0.00 +0.046 A BRANCH 32 39 ATOM 38 C LIG 1 11.059 0.157 0.544 0.00 0.00 +0.277 C ATOM 39 O LIG 1 9.686 0.518 0.626 0.00 0.00 -0.495 OA ENDBRANCH 32 39 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 13