REMARK Name = BDB022367 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.512 -0.673 -1.329 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -1.679 -1.343 -0.688 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.727 -2.747 -0.595 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -2.827 -3.351 0.034 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -3.876 -2.582 0.548 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -3.868 -1.192 0.435 0.00 0.00 +0.032 A ATOM 7 N LIG 1 -0.676 -3.528 -1.158 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -0.720 -4.980 -1.084 0.00 0.00 +0.152 C ATOM 9 C LIG 1 0.385 -2.942 -1.826 0.00 0.00 +0.253 A ATOM 10 O LIG 1 1.300 -3.564 -2.363 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 -2.765 -0.593 -0.185 0.00 0.00 +0.035 A ATOM 12 C LIG 1 0.422 -1.465 -1.871 0.00 0.00 +0.093 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -0.482 0.723 -1.289 0.00 0.00 -0.334 N ATOM 14 H LIG 1 -0.702 1.038 -0.343 0.00 0.00 +0.147 HD BRANCH 13 16 ATOM 15 C LIG 1 0.577 1.578 -3.373 0.00 0.00 +0.036 C ATOM 16 C LIG 1 0.544 1.633 -1.846 0.00 0.00 +0.135 C BRANCH 16 17 ATOM 17 C LIG 1 1.899 1.490 -1.154 0.00 0.00 +0.149 A ATOM 18 N LIG 1 1.946 1.789 0.164 0.00 0.00 -0.238 NA ATOM 19 C LIG 1 3.136 1.615 0.781 0.00 0.00 +0.123 A ATOM 20 C LIG 1 4.286 1.156 0.162 0.00 0.00 +0.020 A ATOM 21 C LIG 1 4.117 0.887 -1.184 0.00 0.00 +0.123 A ATOM 22 N LIG 1 2.957 1.046 -1.860 0.00 0.00 -0.238 NA BRANCH 20 23 ATOM 23 C LIG 1 5.559 0.974 0.864 0.00 0.00 +0.003 A ATOM 24 C LIG 1 5.635 0.326 2.099 0.00 0.00 +0.119 A ATOM 25 N LIG 1 6.776 0.134 2.804 0.00 0.00 -0.263 NA ATOM 26 C LIG 1 7.915 0.600 2.255 0.00 0.00 +0.111 A ATOM 27 C LIG 1 7.963 1.252 1.036 0.00 0.00 +0.020 A ATOM 28 C LIG 1 6.771 1.439 0.337 0.00 0.00 +0.011 A ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 29 ATOM 29 N LIG 1 -4.932 -0.458 0.993 0.00 0.00 -0.313 N ATOM 30 H LIG 1 -5.813 -0.968 0.972 0.00 0.00 +0.152 HD BRANCH 29 31 ATOM 31 C LIG 1 -5.006 0.876 1.455 0.00 0.00 +0.053 A ATOM 32 C LIG 1 -6.194 1.623 1.350 0.00 0.00 +0.110 A ATOM 33 C LIG 1 -6.178 2.942 1.784 0.00 0.00 +0.148 A ATOM 34 CL LIG 1 -7.557 3.974 1.718 0.00 0.00 -0.061 Cl ATOM 35 N LIG 1 -5.095 3.564 2.304 0.00 0.00 -0.242 NA ATOM 36 C LIG 1 -3.969 2.834 2.397 0.00 0.00 +0.114 A ATOM 37 C LIG 1 -3.878 1.514 1.988 0.00 0.00 +0.044 A BRANCH 32 38 ATOM 38 C LIG 1 -7.384 1.045 0.813 0.00 0.00 +0.104 C ATOM 39 N LIG 1 -8.327 0.518 0.388 0.00 0.00 -0.191 NA ENDBRANCH 32 38 ENDBRANCH 29 31 ENDBRANCH 6 29 TORSDOF 7