REMARK Name = BDB033885 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.319 -1.529 0.756 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.567 -2.603 1.551 0.00 0.00 +0.018 C ATOM 3 C LIG 1 0.232 -2.236 2.998 0.00 0.00 +0.006 C ATOM 4 C LIG 1 -0.181 -3.567 3.614 0.00 0.00 +0.000 C ATOM 5 C LIG 1 0.605 -4.638 2.857 0.00 0.00 +0.000 C ATOM 6 C LIG 1 1.332 -3.916 1.724 0.00 0.00 +0.006 C ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 C LIG 1 0.444 -0.268 0.583 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -0.542 -0.370 -0.377 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -0.823 -1.313 -0.624 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 0.607 0.733 1.283 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -1.608 0.626 -0.434 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -2.808 0.108 0.390 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -3.807 1.034 0.599 0.00 0.00 -0.307 N ATOM 14 H LIG 1 -3.791 1.898 0.071 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -2.876 -1.050 0.799 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -5.066 0.667 1.227 0.00 0.00 +0.110 C ATOM 17 C LIG 1 -5.754 1.875 1.819 0.00 0.00 +0.015 A ATOM 18 C LIG 1 -7.135 2.056 1.659 0.00 0.00 +0.127 A ATOM 19 C LIG 1 -7.771 3.186 2.177 0.00 0.00 +0.066 A ATOM 20 C LIG 1 -7.037 4.122 2.899 0.00 0.00 +0.044 A ATOM 21 C LIG 1 -5.673 3.937 3.111 0.00 0.00 +0.020 A ATOM 22 CL LIG 1 -7.821 5.511 3.546 0.00 0.00 -0.083 Cl ATOM 23 O LIG 1 -7.939 1.180 0.978 0.00 0.00 -0.492 OA ATOM 24 C LIG 1 -7.370 -0.118 0.788 0.00 0.00 +0.231 C ATOM 25 C LIG 1 -5.035 2.815 2.578 0.00 0.00 +0.010 A ATOM 26 C LIG 1 -5.972 -0.026 0.210 0.00 0.00 +0.068 C ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 27 ATOM 27 C LIG 1 -2.000 0.953 -1.881 0.00 0.00 +0.032 C BRANCH 27 28 ATOM 28 C LIG 1 -2.632 -0.219 -2.643 0.00 0.00 +0.003 C BRANCH 28 29 ATOM 29 C LIG 1 -3.138 0.159 -4.042 0.00 0.00 +0.015 C BRANCH 29 30 ATOM 30 C LIG 1 -4.548 0.759 -4.066 0.00 0.00 +0.077 C BRANCH 30 31 ATOM 31 N LIG 1 -4.621 2.070 -3.432 0.00 0.00 -0.330 NA ATOM 32 H LIG 1 -5.572 2.431 -3.526 0.00 0.00 +0.118 HD ATOM 33 H LIG 1 -4.031 2.723 -3.950 0.00 0.00 +0.118 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 11 27 ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 1 35 ATOM 34 C LIG 1 3.783 -1.389 0.871 0.00 0.00 +0.234 C ATOM 35 N LIG 1 2.551 -1.083 1.402 0.00 0.00 -0.302 N ATOM 36 H LIG 1 2.449 -0.216 1.921 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 3.954 -2.292 0.049 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 4.960 -0.544 1.403 0.00 0.00 +0.165 C BRANCH 38 40 ATOM 39 C LIG 1 7.427 -0.847 1.419 0.00 0.00 +0.213 C ATOM 40 N LIG 1 6.197 -1.122 0.876 0.00 0.00 -0.304 N ATOM 41 H LIG 1 6.090 -1.866 0.190 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 7.579 -0.064 2.349 0.00 0.00 -0.276 OA BRANCH 39 44 ATOM 43 C LIG 1 9.911 -1.254 1.335 0.00 0.00 +0.013 C ATOM 44 C LIG 1 8.557 -1.594 0.741 0.00 0.00 +0.092 C ENDBRANCH 39 44 ENDBRANCH 38 40 BRANCH 38 45 ATOM 45 C LIG 1 4.811 0.948 1.070 0.00 0.00 +0.094 C BRANCH 45 46 ATOM 46 C LIG 1 4.586 1.193 -0.393 0.00 0.00 +0.082 A ATOM 47 S LIG 1 5.873 1.695 -1.411 0.00 0.00 -0.072 S ATOM 48 C LIG 1 4.801 1.707 -2.760 0.00 0.00 +0.041 A ATOM 49 C LIG 1 3.528 1.329 -2.329 0.00 0.00 +0.079 A ATOM 50 C LIG 1 2.481 1.267 -3.272 0.00 0.00 +0.030 A ATOM 51 C LIG 1 2.733 1.587 -4.611 0.00 0.00 +0.022 A ATOM 52 C LIG 1 4.011 1.963 -5.011 0.00 0.00 +0.042 A ATOM 53 CL LIG 1 4.298 2.354 -6.664 0.00 0.00 -0.084 Cl ATOM 54 C LIG 1 5.069 2.031 -4.100 0.00 0.00 +0.037 A ATOM 55 N LIG 1 3.419 1.048 -0.981 0.00 0.00 -0.244 NA ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 34 38 ENDBRANCH 1 35 TORSDOF 16