REMARK Name = BDB050912 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 -0.537 0.251 0.089 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N UNK 1 -1.758 -0.372 0.597 0.00 0.00 -0.302 N ATOM 3 H UNK 1 -1.626 -0.974 1.417 0.00 0.00 +0.150 HD ATOM 4 C UNK 1 -2.789 -0.756 -0.237 0.00 0.00 +0.236 C ATOM 5 O UNK 1 -2.881 -0.343 -1.393 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C UNK 1 -3.862 -1.636 0.455 0.00 0.00 +0.184 C BRANCH 6 7 ATOM 7 N UNK 1 -4.911 -2.015 -0.481 0.00 0.00 -0.301 N ATOM 8 H UNK 1 -4.734 -2.731 -1.189 0.00 0.00 +0.150 HD ATOM 9 C UNK 1 -5.955 -1.184 -0.820 0.00 0.00 +0.231 C ATOM 10 O UNK 1 -6.159 -0.093 -0.290 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C UNK 1 -6.872 -1.762 -1.921 0.00 0.00 +0.140 C ATOM 12 N UNK 1 -6.262 -2.998 -2.503 0.00 0.00 -0.306 NA ATOM 13 H UNK 1 -6.070 -2.841 -3.494 0.00 0.00 +0.123 HD ATOM 14 C UNK 1 -7.256 -4.073 -2.375 0.00 0.00 +0.081 C ATOM 15 C UNK 1 -8.089 -3.681 -1.173 0.00 0.00 +0.017 C ATOM 16 C UNK 1 -8.211 -2.178 -1.329 0.00 0.00 +0.029 C ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C UNK 1 -3.206 -2.882 1.066 0.00 0.00 +0.187 C BRANCH 17 18 ATOM 18 O UNK 1 -2.442 -2.523 2.219 0.00 0.00 -0.393 OA ATOM 19 H UNK 1 -1.996 -3.337 2.525 0.00 0.00 +0.209 HD ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 22 ATOM 20 N UNK 1 1.704 -0.409 -0.633 0.00 0.00 -0.302 N ATOM 21 H UNK 1 1.812 0.582 -0.822 0.00 0.00 +0.150 HD ATOM 22 C UNK 1 0.599 -0.796 0.091 0.00 0.00 +0.234 C ATOM 23 O UNK 1 0.512 -1.869 0.682 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C UNK 1 2.973 -1.135 -0.569 0.00 0.00 +0.163 C BRANCH 24 27 ATOM 25 N UNK 1 4.908 -1.277 0.954 0.00 0.00 -0.302 N ATOM 26 H UNK 1 5.232 -1.998 0.319 0.00 0.00 +0.150 HD ATOM 27 C UNK 1 3.838 -0.504 0.547 0.00 0.00 +0.234 C ATOM 28 O UNK 1 3.591 0.602 1.031 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C UNK 1 5.938 -0.727 1.839 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C UNK 1 6.960 -0.023 0.928 0.00 0.00 +0.231 C ATOM 31 O UNK 1 7.194 -0.387 -0.223 0.00 0.00 -0.274 OA ATOM 32 N UNK 1 7.645 1.018 1.484 0.00 0.00 -0.328 N ATOM 33 H UNK 1 8.262 1.539 0.871 0.00 0.00 +0.145 HD ATOM 34 H UNK 1 7.300 1.499 2.306 0.00 0.00 +0.145 HD ENDBRANCH 29 30 BRANCH 29 35 ATOM 35 C UNK 1 6.600 -1.866 2.627 0.00 0.00 +0.034 C BRANCH 35 37 ATOM 36 C UNK 1 8.263 -2.680 4.327 0.00 0.00 +0.007 C ATOM 37 C UNK 1 7.599 -1.439 3.720 0.00 0.00 -0.015 C ATOM 38 C UNK 1 6.938 -0.616 4.825 0.00 0.00 +0.007 C ENDBRANCH 35 37 ENDBRANCH 29 35 ENDBRANCH 25 29 ENDBRANCH 24 27 BRANCH 24 39 ATOM 39 C UNK 1 3.702 -1.141 -1.926 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C UNK 1 3.717 0.195 -2.642 0.00 0.00 -0.045 A ATOM 41 C UNK 1 2.726 0.499 -3.588 0.00 0.00 +0.004 A ATOM 42 C UNK 1 2.709 1.740 -4.227 0.00 0.00 +0.000 A ATOM 43 C UNK 1 3.683 2.690 -3.925 0.00 0.00 +0.000 A ATOM 44 C UNK 1 4.678 2.394 -2.993 0.00 0.00 +0.000 A ATOM 45 C UNK 1 4.696 1.153 -2.356 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 24 39 ENDBRANCH 20 24 ENDBRANCH 1 22 BRANCH 1 46 ATOM 46 C UNK 1 -0.177 1.471 0.954 0.00 0.00 +0.032 C BRANCH 46 47 ATOM 47 C UNK 1 -0.229 2.805 0.196 0.00 0.00 +0.000 C BRANCH 47 48 ATOM 48 C UNK 1 -1.569 3.153 -0.471 0.00 0.00 -0.018 C BRANCH 48 49 ATOM 49 C UNK 1 -2.735 3.239 0.515 0.00 0.00 -0.076 C BRANCH 49 50 ATOM 50 N UNK 1 -4.083 3.569 -0.149 0.00 0.00 +0.374 N ATOM 51 C UNK 1 -4.491 2.460 -1.118 0.00 0.00 -0.093 C ATOM 52 C UNK 1 -5.144 3.626 0.954 0.00 0.00 -0.093 C ATOM 53 C UNK 1 -4.057 4.901 -0.875 0.00 0.00 -0.093 C ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 20