REMARK Name = BDB054759 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.178 -2.643 1.507 0.00 0.00 -0.341 N ATOM 2 C LIG 1 -2.203 -1.937 2.188 0.00 0.00 +0.108 A ATOM 3 C LIG 1 -2.634 -1.852 3.510 0.00 0.00 +0.094 A ATOM 4 N LIG 1 -1.914 -1.276 4.492 0.00 0.00 -0.234 NA ATOM 5 C LIG 1 -0.739 -0.802 4.072 0.00 0.00 +0.224 A ATOM 6 N LIG 1 -0.242 -0.822 2.824 0.00 0.00 -0.218 NA ATOM 7 C LIG 1 -3.907 -2.456 3.603 0.00 0.00 +0.047 A ATOM 8 C LIG 1 -0.972 -1.373 1.826 0.00 0.00 +0.150 A ATOM 9 C LIG 1 -4.224 -2.936 2.354 0.00 0.00 +0.088 A ENDROOT BRANCH 8 10 ATOM 10 N LIG 1 -0.538 -1.319 0.492 0.00 0.00 -0.298 N ATOM 11 H LIG 1 -1.333 -1.175 -0.123 0.00 0.00 +0.154 HD BRANCH 10 12 ATOM 12 C LIG 1 0.689 -0.884 -0.044 0.00 0.00 +0.034 A ATOM 13 C LIG 1 0.738 -0.469 -1.384 0.00 0.00 +0.047 A ATOM 14 C LIG 1 1.940 -0.052 -1.966 0.00 0.00 +0.085 A ATOM 15 CL LIG 1 1.916 0.470 -3.612 0.00 0.00 -0.080 Cl ATOM 16 C LIG 1 3.119 -0.050 -1.219 0.00 0.00 +0.147 A ATOM 17 C LIG 1 3.095 -0.507 0.099 0.00 0.00 +0.049 A ATOM 18 C LIG 1 1.889 -0.918 0.676 0.00 0.00 +0.027 A BRANCH 16 19 ATOM 19 O LIG 1 4.294 0.332 -1.827 0.00 0.00 -0.454 OA BRANCH 19 20 ATOM 20 C LIG 1 5.085 1.237 -1.144 0.00 0.00 +0.138 A ATOM 21 C LIG 1 6.462 0.959 -0.985 0.00 0.00 +0.051 A ATOM 22 C LIG 1 7.255 1.897 -0.322 0.00 0.00 +0.043 A ATOM 23 S LIG 1 8.866 1.293 -0.260 0.00 0.00 +0.012 S ATOM 24 N LIG 1 8.565 -0.125 -1.061 0.00 0.00 -0.217 NA ATOM 25 C LIG 1 6.734 3.104 0.173 0.00 0.00 +0.017 A ATOM 26 C LIG 1 5.376 3.369 -0.022 0.00 0.00 +0.005 A ATOM 27 C LIG 1 7.274 -0.156 -1.377 0.00 0.00 +0.132 A ATOM 28 C LIG 1 4.560 2.453 -0.679 0.00 0.00 +0.047 A ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 10 12 ENDBRANCH 8 10 BRANCH 1 29 ATOM 29 C LIG 1 -3.101 -3.156 0.149 0.00 0.00 +0.140 C BRANCH 29 30 ATOM 30 C LIG 1 -3.836 -2.304 -0.885 0.00 0.00 +0.125 C BRANCH 30 32 ATOM 31 C LIG 1 -3.970 0.151 -0.679 0.00 0.00 +0.233 C ATOM 32 N LIG 1 -3.267 -0.980 -1.076 0.00 0.00 -0.312 N ATOM 33 H LIG 1 -2.702 -0.793 -1.906 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 -4.957 0.112 0.047 0.00 0.00 -0.274 OA BRANCH 31 36 ATOM 35 C LIG 1 -2.298 1.972 -0.233 0.00 0.00 +0.037 C ATOM 36 C LIG 1 -3.351 1.470 -1.222 0.00 0.00 +0.088 C ATOM 37 C LIG 1 -4.442 2.526 -1.414 0.00 0.00 +0.037 C BRANCH 36 38 ATOM 38 N LIG 1 -2.691 1.182 -2.530 0.00 0.00 -0.318 NA ATOM 39 H LIG 1 -3.423 1.078 -3.237 0.00 0.00 +0.119 HD ATOM 40 H LIG 1 -2.176 2.019 -2.817 0.00 0.00 +0.119 HD ENDBRANCH 36 38 ENDBRANCH 31 36 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 9