REMARK Name = BDB058896 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.282 -0.874 0.319 0.00 0.00 -0.108 NA ATOM 2 H LIG 1 -0.465 -1.884 0.440 0.00 0.00 +0.172 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -1.608 -0.100 0.424 0.00 0.00 -0.228 N ATOM 4 H LIG 1 -1.609 0.821 -0.024 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 -2.754 -0.877 0.416 0.00 0.00 +0.262 C ATOM 6 O LIG 1 -2.706 -2.092 0.599 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 -4.050 -0.195 0.166 0.00 0.00 +0.073 A ATOM 8 C LIG 1 -4.148 1.173 -0.094 0.00 0.00 +0.136 A ATOM 9 F LIG 1 -3.053 1.948 -0.136 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -5.384 1.775 -0.325 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -6.546 1.005 -0.297 0.00 0.00 +0.003 A ATOM 12 C LIG 1 -6.467 -0.363 -0.040 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -5.225 -0.962 0.191 0.00 0.00 +0.016 A ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 14 ATOM 14 S LIG 1 0.521 -0.657 -1.179 0.00 0.00 +0.074 S ATOM 15 O LIG 1 0.380 -1.891 -1.920 0.00 0.00 -0.152 OA ATOM 16 O LIG 1 0.093 0.617 -1.722 0.00 0.00 -0.152 OA BRANCH 14 20 ATOM 17 C LIG 1 4.863 -0.212 0.161 0.00 0.00 +0.120 A ATOM 18 C LIG 1 3.987 0.873 0.243 0.00 0.00 +0.047 A ATOM 19 C LIG 1 2.655 0.734 -0.163 0.00 0.00 +0.032 A ATOM 20 C LIG 1 2.202 -0.498 -0.643 0.00 0.00 +0.107 A ATOM 21 C LIG 1 3.071 -1.585 -0.741 0.00 0.00 +0.032 A ATOM 22 C LIG 1 4.398 -1.436 -0.333 0.00 0.00 +0.047 A BRANCH 17 24 ATOM 23 C LIG 1 6.710 1.012 1.025 0.00 0.00 +0.277 C ATOM 24 O LIG 1 6.182 -0.209 0.523 0.00 0.00 -0.495 OA ENDBRANCH 17 24 ENDBRANCH 14 20 ENDBRANCH 1 14 TORSDOF 5