REMARK Name = BDB045312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.418 0.332 0.211 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.935 1.563 -0.472 0.00 0.00 +0.114 C ATOM 3 C LIG 1 0.499 1.395 -1.069 0.00 0.00 +0.045 C ATOM 4 C LIG 1 1.455 0.540 -0.223 0.00 0.00 +0.026 C ATOM 5 C LIG 1 0.922 0.076 1.137 0.00 0.00 +0.053 C ATOM 6 C LIG 1 0.931 1.185 2.207 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.523 -0.426 0.985 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.889 -1.424 1.613 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.854 2.122 -1.567 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.466 3.376 -1.391 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -3.274 3.926 -2.390 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.471 3.234 -3.581 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -4.471 3.910 -4.806 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.861 2.001 -3.786 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.049 1.453 -2.789 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 1.139 2.732 -1.446 0.00 0.00 -0.041 A ATOM 17 C LIG 1 1.443 3.708 -0.484 0.00 0.00 +0.024 A ATOM 18 C LIG 1 2.008 4.926 -0.866 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 2.358 6.114 0.330 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 2.285 5.191 -2.204 0.00 0.00 +0.020 A ATOM 21 C LIG 1 1.993 4.230 -3.169 0.00 0.00 +0.002 A ATOM 22 C LIG 1 1.425 3.010 -2.794 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -2.852 0.093 0.525 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 -3.392 1.242 1.363 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -2.918 1.453 2.781 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -4.318 0.972 2.526 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -3.820 -0.247 -0.605 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 -3.398 -1.663 -1.610 0.00 0.00 -0.024 S ATOM 29 O LIG 1 -4.087 -1.465 -2.876 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 -1.956 -1.829 -1.635 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 -3.635 -3.359 0.589 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -4.139 -3.157 -0.841 0.00 0.00 +0.080 C ATOM 33 C LIG 1 -5.671 -3.060 -0.844 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -3.720 -4.372 -1.691 0.00 0.00 +0.035 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 1.768 -1.129 1.651 0.00 0.00 +0.111 C BRANCH 35 36 ATOM 36 C LIG 1 3.253 -0.889 1.863 0.00 0.00 +0.214 C ATOM 37 N LIG 1 3.926 -2.035 2.245 0.00 0.00 -0.312 N ATOM 38 H LIG 1 3.374 -2.872 2.398 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 3.808 0.194 1.724 0.00 0.00 -0.276 OA BRANCH 37 40 ATOM 40 C LIG 1 5.365 -2.028 2.546 0.00 0.00 +0.074 C ATOM 41 C LIG 1 6.283 -1.886 1.312 0.00 0.00 +0.037 C ATOM 42 C LIG 1 7.207 -2.960 1.938 0.00 0.00 +0.101 C ATOM 43 C LIG 1 5.976 -3.431 2.754 0.00 0.00 +0.037 C BRANCH 42 44 ATOM 44 C LIG 1 8.438 -2.454 2.740 0.00 0.00 +0.308 C ATOM 45 O LIG 1 8.455 -1.790 3.769 0.00 0.00 -0.251 OA BRANCH 44 46 ATOM 46 O LIG 1 9.620 -2.832 2.198 0.00 0.00 -0.480 OA ATOM 47 H LIG 1 10.287 -2.438 2.799 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 42 44 ENDBRANCH 37 40 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 12