REMARK Name = BDB001686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.388 1.081 -1.529 0.00 0.00 -0.251 OA ATOM 2 C LIG 1 1.384 0.744 -0.351 0.00 0.00 +0.320 C ATOM 3 N LIG 1 2.476 0.423 0.430 0.00 0.00 -0.268 N ATOM 4 H LIG 1 2.306 0.420 1.425 0.00 0.00 +0.156 HD ATOM 5 N LIG 1 0.203 0.647 0.386 0.00 0.00 -0.219 N ATOM 6 H LIG 1 0.155 -0.170 0.986 0.00 0.00 +0.174 HD ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 3.820 0.318 0.018 0.00 0.00 +0.036 A ATOM 8 C LIG 1 4.229 0.346 -1.317 0.00 0.00 +0.043 A ATOM 9 C LIG 1 5.584 0.224 -1.635 0.00 0.00 +0.043 A ATOM 10 CL LIG 1 6.083 0.259 -3.283 0.00 0.00 -0.083 Cl ATOM 11 C LIG 1 6.540 0.068 -0.634 0.00 0.00 +0.020 A ATOM 12 C LIG 1 6.139 0.032 0.699 0.00 0.00 +0.003 A ATOM 13 C LIG 1 4.785 0.154 1.022 0.00 0.00 +0.023 A ENDBRANCH 3 7 BRANCH 5 14 ATOM 14 N LIG 1 -0.985 0.873 -0.376 0.00 0.00 -0.251 N ATOM 15 H LIG 1 -0.754 0.901 -1.378 0.00 0.00 +0.171 HD BRANCH 14 16 ATOM 16 C LIG 1 -2.023 -0.004 -0.142 0.00 0.00 +0.106 C ATOM 17 C LIG 1 -2.555 -0.141 1.282 0.00 0.00 +0.072 C ATOM 18 C LIG 1 -4.007 0.315 1.455 0.00 0.00 +0.008 C ATOM 19 C LIG 1 -4.838 0.446 0.181 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -4.938 -0.824 -0.664 0.00 0.00 +0.023 C ATOM 21 C LIG 1 -3.627 -1.575 -0.878 0.00 0.00 +0.143 C ATOM 22 N LIG 1 -2.521 -0.657 -1.145 0.00 0.00 -0.272 NA ENDBRANCH 14 16 ENDBRANCH 5 14 TORSDOF 3