REMARK Name = BDB043468 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.481 1.188 -0.215 0.00 0.00 -0.285 N ATOM 2 C LIG 1 1.614 0.240 0.011 0.00 0.00 +0.140 C ATOM 3 C LIG 1 2.678 0.795 1.045 0.00 0.00 +0.174 C ATOM 4 O LIG 1 2.901 2.210 1.012 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 2.306 2.868 -0.095 0.00 0.00 +0.215 C ATOM 6 C LIG 1 0.805 2.562 -0.242 0.00 0.00 +0.246 C ATOM 7 O LIG 1 -0.027 3.441 -0.449 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 1.180 -1.156 0.456 0.00 0.00 -0.024 A ATOM 9 C LIG 1 0.551 -1.370 1.698 0.00 0.00 +0.007 A ATOM 10 C LIG 1 0.194 -2.658 2.105 0.00 0.00 +0.020 A ATOM 11 C LIG 1 0.467 -3.745 1.280 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 0.019 -5.328 1.779 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 1.098 -3.557 0.053 0.00 0.00 +0.020 A ATOM 14 C LIG 1 1.458 -2.270 -0.355 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 4.025 0.092 0.923 0.00 0.00 -0.015 A ATOM 16 C LIG 1 4.337 -0.977 1.780 0.00 0.00 +0.026 A ATOM 17 C LIG 1 5.552 -1.652 1.657 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 5.906 -2.967 2.710 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 6.476 -1.274 0.688 0.00 0.00 +0.020 A ATOM 20 C LIG 1 6.184 -0.211 -0.164 0.00 0.00 +0.002 A ATOM 21 C LIG 1 4.967 0.466 -0.049 0.00 0.00 +0.006 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 -0.757 0.809 -0.985 0.00 0.00 +0.097 C BRANCH 22 24 ATOM 23 C LIG 1 0.337 1.259 -3.269 0.00 0.00 +0.006 C ATOM 24 C LIG 1 -0.422 0.268 -2.395 0.00 0.00 +0.021 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 -1.691 -0.113 -0.194 0.00 0.00 +0.188 C BRANCH 25 26 ATOM 26 S LIG 1 -3.388 -0.056 -0.746 0.00 0.00 -0.029 S ATOM 27 O LIG 1 -3.468 -0.793 -1.992 0.00 0.00 -0.174 OA ATOM 28 O LIG 1 -3.840 1.317 -0.653 0.00 0.00 -0.174 OA BRANCH 26 29 ATOM 29 C LIG 1 -4.216 -1.008 0.521 0.00 0.00 +0.172 C BRANCH 29 30 ATOM 30 C LIG 1 -5.742 -1.204 0.372 0.00 0.00 -0.018 C ATOM 31 C LIG 1 -6.105 -1.974 -0.907 0.00 0.00 +0.012 C ATOM 32 C LIG 1 -6.501 0.133 0.392 0.00 0.00 +0.012 C ATOM 33 C LIG 1 -6.215 -2.039 1.581 0.00 0.00 +0.012 C ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 34 ATOM 34 C LIG 1 2.558 4.367 0.054 0.00 0.00 +0.161 C BRANCH 34 35 ATOM 35 C LIG 1 3.937 4.712 -0.428 0.00 0.00 +0.308 C ATOM 36 O LIG 1 4.633 4.071 -1.198 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 4.362 5.897 0.052 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 5.253 6.018 -0.339 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 11