REMARK Name = BDB033924 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.991 2.769 -1.498 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.773 2.588 -3.034 0.00 0.00 +0.023 C ATOM 3 C LIG 1 1.155 1.220 -3.619 0.00 0.00 +0.034 C ATOM 4 C LIG 1 2.655 1.083 -3.902 0.00 0.00 +0.160 C ATOM 5 O LIG 1 3.401 2.128 -3.275 0.00 0.00 -0.380 OA ATOM 6 C LIG 1 3.067 3.415 -3.799 0.00 0.00 +0.160 C ATOM 7 C LIG 1 1.556 3.648 -3.834 0.00 0.00 +0.034 C ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -0.314 2.739 -0.662 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -1.157 1.682 -0.922 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -0.662 0.835 -1.206 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -0.543 3.574 0.212 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.325 1.436 -0.077 0.00 0.00 +0.159 C BRANCH 12 13 ATOM 13 C LIG 1 -2.824 0.005 -0.376 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -3.523 -0.589 0.649 0.00 0.00 -0.306 N ATOM 15 H LIG 1 -3.727 -0.066 1.492 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -2.641 -0.551 -1.459 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 -4.208 -1.863 0.466 0.00 0.00 +0.117 C ATOM 18 C LIG 1 -4.499 -2.505 1.813 0.00 0.00 -0.022 A ATOM 19 C LIG 1 -5.784 -3.011 2.103 0.00 0.00 -0.029 A ATOM 20 C LIG 1 -6.026 -3.607 3.350 0.00 0.00 +0.005 A ATOM 21 C LIG 1 -5.001 -3.735 4.287 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.724 -3.267 3.990 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -6.919 -2.876 1.113 0.00 0.00 +0.116 C ATOM 24 N LIG 1 -6.461 -2.773 -0.275 0.00 0.00 -0.310 NA ATOM 25 H LIG 1 -5.994 -3.647 -0.527 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -3.471 -2.660 2.760 0.00 0.00 +0.006 A ATOM 27 C LIG 1 -5.497 -1.669 -0.384 0.00 0.00 +0.108 C ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 28 ATOM 28 C LIG 1 -3.443 2.460 -0.352 0.00 0.00 +0.032 C BRANCH 28 29 ATOM 29 C LIG 1 -4.464 2.555 0.788 0.00 0.00 +0.003 C BRANCH 29 30 ATOM 30 C LIG 1 -5.401 3.764 0.665 0.00 0.00 +0.015 C BRANCH 30 31 ATOM 31 C LIG 1 -6.253 3.819 -0.605 0.00 0.00 +0.077 C BRANCH 31 32 ATOM 32 N LIG 1 -7.136 2.665 -0.722 0.00 0.00 -0.330 NA ATOM 33 H LIG 1 -7.747 2.786 -1.527 0.00 0.00 +0.118 HD ATOM 34 H LIG 1 -6.589 1.827 -0.915 0.00 0.00 +0.118 HD ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 12 28 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 36 ATOM 35 C LIG 1 2.008 0.681 -0.544 0.00 0.00 +0.234 C ATOM 36 N LIG 1 2.089 2.010 -0.899 0.00 0.00 -0.302 N ATOM 37 H LIG 1 3.000 2.293 -1.254 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 0.950 0.056 -0.507 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C LIG 1 3.353 0.049 -0.145 0.00 0.00 +0.165 C BRANCH 39 41 ATOM 40 C LIG 1 4.128 -2.265 -0.607 0.00 0.00 +0.213 C ATOM 41 N LIG 1 3.174 -1.402 -0.126 0.00 0.00 -0.304 N ATOM 42 H LIG 1 2.271 -1.758 0.172 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 5.173 -1.887 -1.124 0.00 0.00 -0.276 OA BRANCH 40 45 ATOM 44 C LIG 1 4.832 -4.663 -0.928 0.00 0.00 +0.013 C ATOM 45 C LIG 1 3.751 -3.722 -0.427 0.00 0.00 +0.092 C ENDBRANCH 40 45 ENDBRANCH 39 41 BRANCH 39 46 ATOM 46 C LIG 1 3.780 0.605 1.219 0.00 0.00 +0.094 C BRANCH 46 47 ATOM 47 C LIG 1 5.144 0.141 1.632 0.00 0.00 +0.082 A ATOM 48 S LIG 1 6.548 0.879 0.974 0.00 0.00 -0.072 S ATOM 49 C LIG 1 7.538 -0.198 1.881 0.00 0.00 +0.041 A ATOM 50 C LIG 1 6.719 -1.027 2.651 0.00 0.00 +0.079 A ATOM 51 C LIG 1 7.321 -1.990 3.486 0.00 0.00 +0.030 A ATOM 52 C LIG 1 8.714 -2.104 3.524 0.00 0.00 +0.022 A ATOM 53 C LIG 1 9.505 -1.267 2.743 0.00 0.00 +0.042 A ATOM 54 CL LIG 1 11.219 -1.422 2.805 0.00 0.00 -0.084 Cl ATOM 55 C LIG 1 8.938 -0.299 1.911 0.00 0.00 +0.037 A ATOM 56 N LIG 1 5.359 -0.811 2.514 0.00 0.00 -0.244 NA ENDBRANCH 46 47 ENDBRANCH 39 46 ENDBRANCH 35 39 ENDBRANCH 1 36 TORSDOF 16