REMARK Name = BDB008397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.112 -1.783 0.628 0.00 0.00 +0.070 A ATOM 2 C LIG 1 1.474 -1.956 0.197 0.00 0.00 +0.095 A ATOM 3 C LIG 1 1.807 -3.295 0.030 0.00 0.00 +0.057 A ATOM 4 C LIG 1 3.085 -3.608 -0.396 0.00 0.00 +0.131 A ATOM 5 N LIG 1 3.962 -2.615 -0.639 0.00 0.00 -0.222 NA ATOM 6 C LIG 1 3.577 -1.345 -0.453 0.00 0.00 +0.216 A ATOM 7 S LIG 1 0.497 -4.329 0.401 0.00 0.00 -0.093 S ATOM 8 N LIG 1 2.362 -0.967 -0.059 0.00 0.00 -0.213 NA ATOM 9 C LIG 1 -0.516 -3.009 0.782 0.00 0.00 +0.061 A ENDROOT BRANCH 1 12 ATOM 10 N LIG 1 -1.854 -0.450 0.516 0.00 0.00 -0.278 N ATOM 11 H LIG 1 -2.230 -1.242 0.006 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -0.529 -0.495 0.905 0.00 0.00 +0.251 C ATOM 13 O LIG 1 0.084 0.425 1.432 0.00 0.00 -0.270 OA BRANCH 10 15 ATOM 14 C LIG 1 -4.064 0.403 0.108 0.00 0.00 +0.141 A ATOM 15 C LIG 1 -2.778 0.611 0.657 0.00 0.00 +0.077 A ATOM 16 C LIG 1 -2.485 1.816 1.300 0.00 0.00 +0.047 A ATOM 17 C LIG 1 -3.463 2.806 1.392 0.00 0.00 +0.043 A ATOM 18 CL LIG 1 -3.106 4.293 2.184 0.00 0.00 -0.083 Cl ATOM 19 C LIG 1 -4.731 2.607 0.851 0.00 0.00 +0.024 A ATOM 20 C LIG 1 -5.034 1.405 0.209 0.00 0.00 +0.049 A BRANCH 14 22 ATOM 21 C LIG 1 -5.522 -1.051 -1.101 0.00 0.00 +0.277 C ATOM 22 O LIG 1 -4.254 -0.818 -0.498 0.00 0.00 -0.493 OA ENDBRANCH 14 22 ENDBRANCH 10 15 ENDBRANCH 1 12 BRANCH 6 23 ATOM 23 N LIG 1 4.559 -0.398 -0.711 0.00 0.00 -0.312 N ATOM 24 H LIG 1 5.254 -0.874 -1.276 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 C LIG 1 4.059 0.854 -1.261 0.00 0.00 +0.119 C BRANCH 25 26 ATOM 26 C LIG 1 5.232 1.826 -1.489 0.00 0.00 +0.096 C BRANCH 26 27 ATOM 27 N LIG 1 4.805 3.101 -2.070 0.00 0.00 -0.329 NA ATOM 28 H LIG 1 5.610 3.724 -2.127 0.00 0.00 +0.118 HD ATOM 29 H LIG 1 4.146 3.553 -1.435 0.00 0.00 +0.118 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 7