REMARK Name = BDB040576 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.377 -0.396 1.365 0.00 0.00 -0.028 A ATOM 2 C LIG 1 0.964 -1.581 0.918 0.00 0.00 +0.025 A ATOM 3 C LIG 1 2.271 -1.590 0.410 0.00 0.00 +0.047 A ATOM 4 CL LIG 1 2.878 -3.141 -0.067 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 3.033 -0.405 0.315 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.427 0.781 0.783 0.00 0.00 +0.047 A ATOM 7 CL LIG 1 3.245 2.308 0.788 0.00 0.00 -0.083 Cl ATOM 8 C LIG 1 1.121 0.783 1.290 0.00 0.00 +0.025 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 4.451 -0.383 -0.252 0.00 0.00 +0.108 C ATOM 10 C LIG 1 4.565 -1.016 -1.637 0.00 0.00 +0.227 C ATOM 11 O LIG 1 3.697 -0.909 -2.501 0.00 0.00 -0.275 OA ATOM 12 N LIG 1 5.747 -1.659 -1.920 0.00 0.00 -0.256 N ATOM 13 H LIG 1 5.817 -2.058 -2.846 0.00 0.00 +0.157 HD ATOM 14 C LIG 1 6.912 -1.628 -1.197 0.00 0.00 +0.219 C ATOM 15 O LIG 1 7.954 -2.088 -1.655 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 6.861 -0.923 0.136 0.00 0.00 +0.097 C ATOM 17 C LIG 1 5.464 -0.977 0.734 0.00 0.00 +0.027 C ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 C LIG 1 -1.042 -0.374 1.869 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 -2.426 1.250 0.614 0.00 0.00 +0.228 C ATOM 20 N LIG 1 -1.947 -0.031 0.799 0.00 0.00 -0.310 N ATOM 21 H LIG 1 -2.229 -0.770 0.162 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -2.136 2.164 1.385 0.00 0.00 -0.275 OA BRANCH 19 23 ATOM 23 C LIG 1 -3.290 1.471 -0.642 0.00 0.00 +0.119 C ATOM 24 C LIG 1 -2.435 1.221 -1.896 0.00 0.00 +0.030 C ATOM 25 C LIG 1 -3.801 2.921 -0.685 0.00 0.00 +0.030 C BRANCH 23 29 ATOM 26 C LIG 1 -7.797 -0.152 0.189 0.00 0.00 +0.111 C ATOM 27 C LIG 1 -6.382 -0.233 -0.206 0.00 0.00 +0.214 A ATOM 28 O LIG 1 -5.651 0.923 -0.157 0.00 0.00 -0.424 OA ATOM 29 C LIG 1 -4.420 0.492 -0.580 0.00 0.00 +0.232 A ATOM 30 N LIG 1 -4.404 -0.799 -0.855 0.00 0.00 -0.111 NA ATOM 31 N LIG 1 -5.676 -1.267 -0.611 0.00 0.00 -0.113 NA ENDBRANCH 23 29 ENDBRANCH 19 23 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 5