REMARK Name = BDB006581 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.167 -0.017 -1.077 0.00 0.00 -0.310 N ATOM 2 C LIG 1 1.214 -0.066 -0.958 0.00 0.00 +0.096 A ATOM 3 C LIG 1 1.553 1.233 -0.591 0.00 0.00 +0.095 A ATOM 4 C LIG 1 2.867 1.560 -0.256 0.00 0.00 +0.059 A ATOM 5 C LIG 1 3.800 0.538 -0.319 0.00 0.00 +0.090 A ATOM 6 N LIG 1 3.480 -0.713 -0.732 0.00 0.00 -0.243 NA ATOM 7 N LIG 1 0.471 2.063 -0.649 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 2.206 -1.045 -1.079 0.00 0.00 +0.099 A ATOM 9 C LIG 1 -0.539 1.319 -1.033 0.00 0.00 +0.200 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 5.222 0.765 0.046 0.00 0.00 +0.068 A ATOM 11 N LIG 1 5.554 1.742 0.964 0.00 0.00 -0.321 N ATOM 12 H LIG 1 4.834 2.285 1.423 0.00 0.00 +0.169 HD ATOM 13 C LIG 1 6.833 2.018 1.378 0.00 0.00 +0.249 A ATOM 14 O LIG 1 7.086 2.885 2.206 0.00 0.00 -0.268 OA ATOM 15 C LIG 1 7.909 1.203 0.764 0.00 0.00 +0.070 A ATOM 16 C LIG 1 7.587 0.253 -0.123 0.00 0.00 +0.007 A ATOM 17 C LIG 1 6.209 0.021 -0.489 0.00 0.00 +0.028 A ENDBRANCH 5 10 BRANCH 8 18 ATOM 18 C LIG 1 2.034 -2.391 -1.600 0.00 0.00 +0.022 A ATOM 19 C LIG 1 1.657 -2.630 -2.929 0.00 0.00 +0.033 A ATOM 20 C LIG 1 1.524 -3.937 -3.388 0.00 0.00 +0.060 A ATOM 21 CL LIG 1 1.040 -4.245 -5.005 0.00 0.00 -0.082 Cl ATOM 22 C LIG 1 1.784 -4.977 -2.511 0.00 0.00 +0.130 A ATOM 23 N LIG 1 2.170 -4.795 -1.227 0.00 0.00 -0.261 NA ATOM 24 C LIG 1 2.303 -3.510 -0.812 0.00 0.00 +0.120 A ENDBRANCH 8 18 BRANCH 9 25 ATOM 25 N LIG 1 -1.796 1.756 -1.356 0.00 0.00 -0.289 N ATOM 26 C LIG 1 -2.165 3.095 -0.772 0.00 0.00 +0.132 C ATOM 27 C LIG 1 -3.250 3.795 -1.637 0.00 0.00 +0.187 C ATOM 28 O LIG 1 -2.827 4.051 -2.989 0.00 0.00 -0.376 OA ATOM 29 C LIG 1 -1.929 3.050 -3.487 0.00 0.00 +0.179 C ATOM 30 C LIG 1 -2.113 1.683 -2.809 0.00 0.00 +0.136 C BRANCH 26 31 ATOM 31 C LIG 1 -2.604 2.946 0.679 0.00 0.00 -0.025 A ATOM 32 C LIG 1 -3.885 2.495 1.037 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -4.254 2.381 2.380 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -3.345 2.702 3.385 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.065 3.134 3.049 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -1.697 3.253 1.708 0.00 0.00 +0.005 A ENDBRANCH 26 31 ENDBRANCH 9 25 BRANCH 1 37 ATOM 37 C LIG 1 -1.079 -1.139 -1.196 0.00 0.00 +0.128 C BRANCH 37 42 ATOM 38 C LIG 1 -2.950 -3.968 2.401 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -2.509 -2.543 2.748 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -3.334 -1.490 1.985 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -2.565 -0.776 0.868 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -1.651 -1.737 0.109 0.00 0.00 +0.009 C ATOM 43 C LIG 1 -0.595 -2.343 1.049 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -1.007 -2.352 2.525 0.00 0.00 +0.003 C ENDBRANCH 37 42 ENDBRANCH 1 37 TORSDOF 6