REMARK Name = BDB005772 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.533 1.758 -0.710 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.350 0.388 -0.631 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.599 -0.201 -0.513 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -2.459 0.888 -0.376 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -3.822 0.697 -0.159 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -4.229 -0.620 -0.096 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -3.415 -1.697 -0.245 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -2.087 -1.513 -0.473 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -1.786 2.071 -0.489 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 2.491 3.069 -2.327 0.00 0.00 +0.029 C ATOM 11 C LIG 1 0.998 2.721 -2.315 0.00 0.00 +0.083 C ATOM 12 N LIG 1 0.504 2.620 -0.912 0.00 0.00 -0.297 N ATOM 13 C LIG 1 0.395 3.911 -0.186 0.00 0.00 +0.119 C ATOM 14 C LIG 1 -0.512 4.947 -0.859 0.00 0.00 +0.088 C ATOM 15 S LIG 1 0.058 5.377 -2.535 0.00 0.00 -0.157 S ATOM 16 C LIG 1 0.152 3.676 -3.181 0.00 0.00 +0.091 C ENDBRANCH 1 12 BRANCH 6 17 ATOM 17 C LIG 1 -5.648 -0.939 0.139 0.00 0.00 +0.201 A ATOM 18 N LIG 1 -6.031 -2.221 0.179 0.00 0.00 -0.270 N ATOM 19 H LIG 1 -5.446 -3.031 0.059 0.00 0.00 +0.174 HD ATOM 20 C LIG 1 -7.351 -2.224 0.402 0.00 0.00 +0.440 A ATOM 21 O LIG 1 -8.061 -3.212 0.502 0.00 0.00 -0.221 OA ATOM 22 O LIG 1 -7.777 -0.921 0.501 0.00 0.00 -0.295 OA ATOM 23 N LIG 1 -6.614 -0.101 0.319 0.00 0.00 -0.053 NA ENDBRANCH 6 17 BRANCH 8 24 ATOM 24 C LIG 1 -1.311 -2.723 -0.677 0.00 0.00 +0.022 A ATOM 25 C LIG 1 -1.086 -3.633 0.365 0.00 0.00 +0.033 A ATOM 26 C LIG 1 -0.344 -4.786 0.130 0.00 0.00 +0.060 A ATOM 27 CL LIG 1 -0.037 -5.898 1.399 0.00 0.00 -0.082 Cl ATOM 28 C LIG 1 0.148 -5.007 -1.146 0.00 0.00 +0.130 A ATOM 29 N LIG 1 -0.058 -4.164 -2.186 0.00 0.00 -0.261 NA ATOM 30 C LIG 1 -0.796 -3.058 -1.929 0.00 0.00 +0.120 A ENDBRANCH 8 24 BRANCH 2 31 ATOM 31 C LIG 1 0.942 -0.277 -0.572 0.00 0.00 +0.128 C BRANCH 31 32 ATOM 32 C LIG 1 1.344 -0.773 0.833 0.00 0.00 +0.009 C ATOM 33 C LIG 1 1.658 0.376 1.815 0.00 0.00 +0.005 C ATOM 34 C LIG 1 3.141 0.733 1.831 0.00 0.00 +0.003 C ATOM 35 C LIG 1 4.016 -0.454 2.275 0.00 0.00 -0.014 C ATOM 36 C LIG 1 4.373 -0.361 3.759 0.00 0.00 +0.007 C ATOM 37 C LIG 1 3.361 -1.813 1.973 0.00 0.00 +0.003 C ATOM 38 C LIG 1 2.529 -1.752 0.698 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 5