REMARK Name = BDB030147 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.371 0.212 0.366 0.00 0.00 +0.262 C ATOM 2 N LIG 1 -1.496 0.937 0.016 0.00 0.00 -0.228 N ATOM 3 H LIG 1 -1.502 1.536 -0.813 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 -0.439 -0.747 1.133 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 3.355 0.290 -0.334 0.00 0.00 +0.004 A ATOM 6 C LIG 1 2.094 -0.050 0.185 0.00 0.00 +0.026 A ATOM 7 C LIG 1 0.931 0.626 -0.221 0.00 0.00 +0.075 A ATOM 8 C LIG 1 1.040 1.653 -1.157 0.00 0.00 +0.154 A ATOM 9 F LIG 1 -0.053 2.314 -1.571 0.00 0.00 -0.203 F ATOM 10 C LIG 1 2.286 2.001 -1.678 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 2.422 3.273 -2.833 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 3.439 1.327 -1.272 0.00 0.00 +0.033 A BRANCH 5 16 ATOM 13 C LIG 1 7.959 -1.492 0.214 0.00 0.00 +0.150 C ATOM 14 N LIG 1 6.552 -1.221 0.359 0.00 0.00 -0.339 N ATOM 15 C LIG 1 5.812 -0.346 -0.388 0.00 0.00 +0.115 A ATOM 16 C LIG 1 4.532 -0.436 0.118 0.00 0.00 +0.089 A ATOM 17 N LIG 1 4.495 -1.346 1.151 0.00 0.00 -0.236 NA ATOM 18 C LIG 1 5.722 -1.799 1.272 0.00 0.00 +0.199 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 N LIG 1 -2.844 0.283 0.352 0.00 0.00 -0.107 NA ATOM 20 H LIG 1 -2.695 -0.541 0.960 0.00 0.00 +0.172 HD BRANCH 19 21 ATOM 21 S LIG 1 -3.720 -0.235 -1.026 0.00 0.00 +0.079 S ATOM 22 O LIG 1 -3.425 0.728 -2.073 0.00 0.00 -0.152 OA ATOM 23 O LIG 1 -3.473 -1.645 -1.226 0.00 0.00 -0.152 OA BRANCH 21 24 ATOM 24 C LIG 1 -5.384 -0.013 -0.540 0.00 0.00 +0.168 A ATOM 25 C LIG 1 -5.865 -0.611 0.602 0.00 0.00 +0.240 A ATOM 26 N LIG 1 -7.134 -0.498 1.042 0.00 0.00 -0.220 NA ATOM 27 C LIG 1 -7.965 0.259 0.290 0.00 0.00 +0.115 A ATOM 28 C LIG 1 -7.578 0.903 -0.876 0.00 0.00 +0.022 A ATOM 29 C LIG 1 -6.259 0.764 -1.300 0.00 0.00 +0.035 A BRANCH 25 30 ATOM 30 O LIG 1 -5.102 -1.370 1.423 0.00 0.00 -0.491 OA ATOM 31 H LIG 1 -5.768 -1.631 2.087 0.00 0.00 +0.294 HD ENDBRANCH 25 30 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 6