REMARK Name = BDB005505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.678 -0.239 0.910 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.825 0.664 0.269 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.430 0.257 0.593 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.831 0.628 0.307 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.533 -0.378 1.177 0.00 0.00 -0.248 N ATOM 6 C LIG 1 -1.617 -1.248 1.844 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.843 -2.167 2.614 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.310 -0.792 1.439 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.988 -1.096 1.664 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.925 -0.430 1.311 0.00 0.00 +0.103 A ATOM 11 C LIG 1 -4.788 0.767 0.916 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -4.280 1.853 0.630 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.173 0.582 0.934 0.00 0.00 -0.316 N ATOM 14 C LIG 1 -7.033 1.688 0.545 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.759 -0.561 1.436 0.00 0.00 +0.092 A ATOM 16 C LIG 1 -6.021 -1.587 1.875 0.00 0.00 -0.032 A ATOM 17 C LIG 1 -6.613 -2.840 2.444 0.00 0.00 +0.045 C ATOM 18 C LIG 1 -4.578 -1.508 1.786 0.00 0.00 +0.033 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.158 0.481 -1.173 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -2.085 -0.760 -1.830 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.367 -0.864 -3.195 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.724 0.271 -3.917 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.070 0.144 -5.597 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.803 1.510 -3.286 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.520 1.614 -1.922 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 3.849 -0.734 -0.242 0.00 0.00 +0.230 A ATOM 27 C LIG 1 3.128 -0.252 0.828 0.00 0.00 +0.097 A ATOM 28 C LIG 1 3.904 0.172 1.878 0.00 0.00 +0.131 A ATOM 29 N LIG 1 5.254 0.196 1.858 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 5.875 -0.259 0.756 0.00 0.00 +0.220 A ATOM 31 N LIG 1 5.197 -0.728 -0.304 0.00 0.00 -0.179 NA BRANCH 30 32 ATOM 32 N LIG 1 7.269 -0.213 0.700 0.00 0.00 -0.306 N ATOM 33 C LIG 1 7.918 -0.124 1.999 0.00 0.00 +0.132 C ATOM 34 C LIG 1 7.860 -1.131 -0.262 0.00 0.00 +0.132 C ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 3.964 -1.813 -2.325 0.00 0.00 +0.279 C ATOM 36 O LIG 1 3.138 -1.241 -1.317 0.00 0.00 -0.479 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 1.130 1.851 -0.523 0.00 0.00 +0.083 C ATOM 38 C LIG 1 1.563 1.528 -1.951 0.00 0.00 +0.030 C ATOM 39 C LIG 1 2.098 2.819 0.158 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6