REMARK Name = BDB036321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.762 -0.530 1.626 0.00 0.00 -0.017 A ATOM 2 C LIG 1 -0.696 -1.833 2.185 0.00 0.00 +0.024 A ATOM 3 C LIG 1 0.261 -2.765 1.768 0.00 0.00 -0.010 A ATOM 4 C LIG 1 0.128 -4.014 2.464 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -0.898 -4.011 3.377 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.171 -2.392 0.750 0.00 0.00 +0.013 A ATOM 7 C LIG 1 1.150 -1.107 0.191 0.00 0.00 -0.039 A ATOM 8 S LIG 1 -1.718 -2.522 3.403 0.00 0.00 -0.096 S ATOM 9 C LIG 1 0.219 -0.190 0.673 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -1.855 0.475 1.933 0.00 0.00 +0.145 C BRANCH 10 22 ATOM 11 C LIG 1 -4.856 -0.584 -0.258 0.00 0.00 +0.191 C ATOM 12 O LIG 1 -5.583 0.607 0.061 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 -5.314 1.648 -0.770 0.00 0.00 +0.242 A ATOM 14 C LIG 1 -4.058 2.114 -1.115 0.00 0.00 +0.168 A ATOM 15 C LIG 1 -3.956 3.223 -1.969 0.00 0.00 +0.055 A ATOM 16 C LIG 1 -5.111 3.821 -2.449 0.00 0.00 +0.061 A ATOM 17 C LIG 1 -6.328 3.297 -2.054 0.00 0.00 +0.134 A ATOM 18 CL LIG 1 -5.027 5.175 -3.497 0.00 0.00 -0.082 Cl ATOM 19 S LIG 1 -2.560 1.443 -0.497 0.00 0.00 +0.066 S ATOM 20 O LIG 1 -2.060 0.511 -1.494 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 -1.747 2.575 -0.103 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 -2.926 0.567 0.893 0.00 0.00 -0.169 NA ATOM 23 N LIG 1 -6.449 2.231 -1.228 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 -3.697 -0.704 0.739 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 -5.234 -3.103 -0.488 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -5.843 -1.755 -0.138 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 2.089 -0.756 -0.966 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 3.207 0.208 -0.517 0.00 0.00 -0.031 A ATOM 29 C LIG 1 3.257 1.611 -0.747 0.00 0.00 -0.017 A ATOM 30 C LIG 1 2.217 2.392 -1.494 0.00 0.00 +0.046 C ATOM 31 C LIG 1 4.382 2.305 -0.235 0.00 0.00 +0.119 A ATOM 32 N LIG 1 4.693 3.642 -0.320 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 5.842 3.846 0.305 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 6.255 2.659 0.780 0.00 0.00 -0.243 N ATOM 35 C LIG 1 7.490 2.572 1.514 0.00 0.00 +0.175 C ATOM 36 C LIG 1 5.380 1.648 0.472 0.00 0.00 +0.131 A ATOM 37 C LIG 1 5.364 0.280 0.735 0.00 0.00 +0.157 A ATOM 38 C LIG 1 4.258 -0.409 0.222 0.00 0.00 +0.052 A BRANCH 37 39 ATOM 39 O LIG 1 6.397 -0.250 1.447 0.00 0.00 -0.404 OA BRANCH 39 40 ATOM 40 C LIG 1 6.372 -1.640 1.727 0.00 0.00 +0.575 C ATOM 41 F LIG 1 5.289 -1.970 2.460 0.00 0.00 -0.133 F ATOM 42 F LIG 1 7.476 -1.952 2.442 0.00 0.00 -0.133 F ATOM 43 F LIG 1 6.389 -2.365 0.589 0.00 0.00 -0.133 F ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 27 28 BRANCH 27 44 ATOM 44 C LIG 1 1.295 -0.416 -2.239 0.00 0.00 +0.133 C BRANCH 44 45 ATOM 45 C LIG 1 0.537 -1.627 -2.727 0.00 0.00 +0.306 C ATOM 46 O LIG 1 1.087 -2.627 -3.168 0.00 0.00 -0.251 OA BRANCH 45 47 ATOM 47 O LIG 1 -0.805 -1.534 -2.628 0.00 0.00 -0.481 OA ATOM 48 H LIG 1 -1.152 -0.701 -2.223 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 27 44 ENDBRANCH 7 27 TORSDOF 10