REMARK Name = BDB045324 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.261 0.340 -0.293 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.166 1.562 0.547 0.00 0.00 +0.114 C ATOM 3 C LIG 1 0.161 2.335 0.299 0.00 0.00 +0.045 C ATOM 4 C LIG 1 1.386 1.425 0.077 0.00 0.00 +0.026 C ATOM 5 C LIG 1 1.157 -0.087 0.252 0.00 0.00 +0.053 C ATOM 6 C LIG 1 1.074 -0.531 1.725 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.152 -0.493 -0.446 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.214 -1.563 -1.055 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -2.361 2.521 0.448 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -3.216 2.679 1.554 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -4.309 3.548 1.495 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -4.560 4.267 0.330 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -5.902 5.340 0.258 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -3.728 4.124 -0.777 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.635 3.256 -0.718 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 0.435 3.392 1.367 0.00 0.00 -0.041 A ATOM 17 C LIG 1 0.691 3.047 2.704 0.00 0.00 +0.024 A ATOM 18 C LIG 1 0.918 4.040 3.659 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 1.223 3.593 5.293 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 0.896 5.385 3.304 0.00 0.00 +0.020 A ATOM 21 C LIG 1 0.645 5.742 1.981 0.00 0.00 +0.002 A ATOM 22 C LIG 1 0.417 4.754 1.020 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -2.597 -0.142 -0.759 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 -2.846 0.181 -2.224 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -1.821 0.800 -3.155 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -2.248 -0.623 -3.358 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -2.888 -1.612 -0.411 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 -4.637 -1.889 -0.174 0.00 0.00 -0.024 S ATOM 29 O LIG 1 -5.010 -1.194 1.046 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 -5.316 -1.576 -1.418 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 -4.401 -4.484 -1.115 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -4.825 -3.686 0.126 0.00 0.00 +0.080 C ATOM 33 C LIG 1 -3.986 -4.118 1.336 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -6.310 -3.964 0.418 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 2.305 -0.879 -0.449 0.00 0.00 +0.112 C BRANCH 35 36 ATOM 36 C LIG 1 3.724 -0.643 0.052 0.00 0.00 +0.218 C ATOM 37 N LIG 1 4.643 -1.375 -0.686 0.00 0.00 -0.285 N ATOM 38 H LIG 1 4.267 -1.952 -1.431 0.00 0.00 +0.155 HD ATOM 39 O LIG 1 3.982 0.101 0.989 0.00 0.00 -0.275 OA BRANCH 37 40 ATOM 40 C LIG 1 6.042 -1.427 -0.512 0.00 0.00 +0.034 A ATOM 41 C LIG 1 6.763 -2.240 -1.393 0.00 0.00 +0.038 A ATOM 42 C LIG 1 8.157 -2.342 -1.286 0.00 0.00 +0.061 A ATOM 43 C LIG 1 8.839 -1.658 -0.277 0.00 0.00 +0.015 A ATOM 44 C LIG 1 8.124 -0.846 0.600 0.00 0.00 +0.003 A ATOM 45 C LIG 1 6.735 -0.727 0.479 0.00 0.00 +0.023 A BRANCH 42 46 ATOM 46 C LIG 1 8.866 -3.219 -2.245 0.00 0.00 +0.337 C ATOM 47 O LIG 1 8.404 -4.273 -2.645 0.00 0.00 -0.245 OA BRANCH 46 48 ATOM 48 O LIG 1 10.041 -2.707 -2.667 0.00 0.00 -0.477 OA ATOM 49 H LIG 1 10.206 -1.783 -2.401 0.00 0.00 +0.295 HD ENDBRANCH 46 48 ENDBRANCH 42 46 ENDBRANCH 37 40 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 12