REMARK Name = BDB050835 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.708 -0.561 -3.173 0.00 0.00 +0.028 C ATOM 2 C LIG 1 -2.153 -0.914 -2.851 0.00 0.00 +0.070 C ATOM 3 N LIG 1 -2.412 -1.668 -1.619 0.00 0.00 -0.311 N ATOM 4 H LIG 1 -3.304 -2.157 -1.630 0.00 0.00 +0.149 HD ATOM 5 C LIG 1 -1.632 -2.281 -0.671 0.00 0.00 +0.238 C ATOM 6 O LIG 1 -2.216 -3.188 -0.052 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 -0.227 -1.756 -0.221 0.00 0.00 +0.195 C ATOM 8 N LIG 1 -0.411 -1.059 1.089 0.00 0.00 -0.281 N ATOM 9 C LIG 1 -1.205 0.098 1.010 0.00 0.00 +0.217 C ATOM 10 O LIG 1 -1.280 0.784 -0.007 0.00 0.00 -0.276 OA ATOM 11 C LIG 1 -2.050 0.391 2.240 0.00 0.00 +0.096 C ATOM 12 C LIG 1 -2.666 1.795 2.172 0.00 0.00 +0.009 C ATOM 13 C LIG 1 -3.637 2.050 3.322 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -4.219 3.477 3.325 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -5.614 3.587 2.699 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -5.610 3.639 1.167 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -6.734 2.787 0.561 0.00 0.00 -0.000 C ATOM 18 C LIG 1 -6.599 2.575 -0.953 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -5.500 1.563 -1.289 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -5.454 1.220 -2.785 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -4.529 0.031 -3.076 0.00 0.00 +0.002 C ATOM 22 C LIG 1 -3.037 0.350 -2.898 0.00 0.00 +0.022 C ENDROOT BRANCH 7 23 ATOM 23 C LIG 1 0.751 -2.929 -0.147 0.00 0.00 +0.021 A ATOM 24 C LIG 1 0.718 -4.055 0.764 0.00 0.00 +0.006 A ATOM 25 C LIG 1 1.840 -4.839 0.509 0.00 0.00 +0.049 A ATOM 26 C LIG 1 2.147 -5.998 1.232 0.00 0.00 +0.046 A ATOM 27 C LIG 1 1.277 -6.366 2.258 0.00 0.00 +0.043 A ATOM 28 C LIG 1 0.144 -5.616 2.546 0.00 0.00 +0.021 A ATOM 29 CL LIG 1 1.623 -7.770 3.202 0.00 0.00 -0.083 Cl ATOM 30 N LIG 1 2.516 -4.246 -0.521 0.00 0.00 -0.349 N ATOM 31 H LIG 1 3.401 -4.596 -0.882 0.00 0.00 +0.166 HD ATOM 32 C LIG 1 -0.142 -4.465 1.807 0.00 0.00 +0.012 A ATOM 33 CA LIG 1 1.868 -3.116 -0.967 0.00 0.00 +0.131 A BRANCH 33 34 ATOM 34 C LIG 1 2.387 -2.292 -2.037 0.00 0.00 +0.354 C ATOM 35 O LIG 1 2.355 -1.076 -2.106 0.00 0.00 -0.243 OA BRANCH 34 36 ATOM 36 OXT LIG 1 2.956 -3.052 -3.005 0.00 0.00 -0.476 OA ATOM 37 HXT LIG 1 2.618 -3.969 -2.983 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 7 23 BRANCH 8 38 ATOM 38 C LIG 1 0.724 -0.952 2.023 0.00 0.00 +0.144 C BRANCH 38 39 ATOM 39 C LIG 1 2.003 -0.367 1.456 0.00 0.00 -0.030 A ATOM 40 C LIG 1 2.028 0.879 0.819 0.00 0.00 +0.009 A ATOM 41 C LIG 1 3.220 1.398 0.313 0.00 0.00 +0.046 A ATOM 42 C LIG 1 4.416 0.691 0.438 0.00 0.00 +0.121 A ATOM 43 C LIG 1 4.417 -0.538 1.105 0.00 0.00 +0.046 A ATOM 44 C LIG 1 3.220 -1.057 1.611 0.00 0.00 +0.009 A BRANCH 42 45 ATOM 45 O LIG 1 5.511 1.317 -0.091 0.00 0.00 -0.487 OA BRANCH 45 46 ATOM 46 C LIG 1 6.698 0.543 -0.220 0.00 0.00 +0.264 C BRANCH 46 47 ATOM 47 C LIG 1 7.774 1.400 -0.846 0.00 0.00 -0.009 A ATOM 48 C LIG 1 8.557 0.912 -1.901 0.00 0.00 +0.028 A ATOM 49 C LIG 1 9.574 1.696 -2.458 0.00 0.00 +0.060 A ATOM 50 CL LIG 1 10.500 1.007 -3.750 0.00 0.00 -0.082 Cl ATOM 51 C LIG 1 9.814 2.983 -1.965 0.00 0.00 +0.059 A ATOM 52 CL LIG 1 11.043 4.018 -2.614 0.00 0.00 -0.082 Cl ATOM 53 C LIG 1 9.044 3.476 -0.909 0.00 0.00 +0.022 A ATOM 54 C LIG 1 8.038 2.685 -0.349 0.00 0.00 +0.008 A ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 8 38 TORSDOF 8