REMARK Name = BDB059319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.283 0.558 -0.253 0.00 0.00 +0.262 C ATOM 2 N LIG 1 1.262 0.261 0.680 0.00 0.00 -0.228 N ATOM 3 H LIG 1 1.154 -0.545 1.301 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 0.525 1.256 -1.235 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.387 -0.183 -0.785 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -2.091 0.321 -0.942 0.00 0.00 +0.061 A ATOM 7 C LIG 1 -1.074 -0.008 -0.035 0.00 0.00 +0.077 A ATOM 8 C LIG 1 -1.377 -0.854 1.032 0.00 0.00 +0.136 A ATOM 9 F LIG 1 -0.439 -1.206 1.924 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -2.662 -1.363 1.197 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.670 -1.028 0.289 0.00 0.00 +0.048 A BRANCH 5 12 ATOM 12 O LIG 1 -4.273 0.222 -1.743 0.00 0.00 -0.492 OA BRANCH 12 13 ATOM 13 C LIG 1 -5.616 -0.253 -1.640 0.00 0.00 +0.229 C BRANCH 13 15 ATOM 14 C LIG 1 -6.533 1.834 -2.747 0.00 0.00 +0.007 C ATOM 15 C LIG 1 -6.430 0.316 -2.800 0.00 0.00 +0.038 C ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 1 7 BRANCH 2 16 ATOM 16 N LIG 1 2.707 0.549 0.237 0.00 0.00 -0.108 NA ATOM 17 H LIG 1 2.695 1.091 -0.643 0.00 0.00 +0.172 HD BRANCH 16 18 ATOM 18 S LIG 1 3.639 -0.864 -0.022 0.00 0.00 +0.074 S ATOM 19 O LIG 1 3.817 -1.000 -1.451 0.00 0.00 -0.152 OA ATOM 20 O LIG 1 3.058 -1.923 0.780 0.00 0.00 -0.152 OA BRANCH 18 21 ATOM 21 C LIG 1 5.184 -0.394 0.706 0.00 0.00 +0.107 A ATOM 22 C LIG 1 5.338 -0.473 2.094 0.00 0.00 +0.028 A ATOM 23 C LIG 1 6.559 -0.123 2.669 0.00 0.00 +0.002 A ATOM 24 C LIG 1 7.618 0.295 1.861 0.00 0.00 +0.000 A ATOM 25 C LIG 1 7.462 0.361 0.475 0.00 0.00 +0.002 A ATOM 26 C LIG 1 6.244 0.013 -0.109 0.00 0.00 +0.028 A ENDBRANCH 18 21 ENDBRANCH 16 18 ENDBRANCH 2 16 TORSDOF 7