REMARK Name = BDB054006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.458 1.050 -1.916 0.00 0.00 +0.066 A ATOM 2 N LIG 1 -2.475 0.362 -2.551 0.00 0.00 -0.256 N ATOM 3 N LIG 1 -3.452 1.181 -3.001 0.00 0.00 -0.133 NA ATOM 4 C LIG 1 -3.103 2.381 -2.547 0.00 0.00 +0.235 A ATOM 5 C LIG 1 -1.876 2.364 -1.862 0.00 0.00 +0.096 A ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 0.013 0.400 -0.155 0.00 0.00 +0.071 C ATOM 7 C LIG 1 -0.303 0.379 -1.456 0.00 0.00 +0.032 C BRANCH 6 10 ATOM 8 N LIG 1 1.231 -0.493 1.706 0.00 0.00 -0.186 N ATOM 9 H LIG 1 0.646 0.074 2.312 0.00 0.00 +0.176 HD ATOM 10 C LIG 1 1.118 -0.462 0.318 0.00 0.00 +0.256 C ATOM 11 O LIG 1 1.848 -1.089 -0.432 0.00 0.00 -0.269 OA BRANCH 8 12 ATOM 12 S LIG 1 1.956 -1.738 2.528 0.00 0.00 +0.045 S ATOM 13 O LIG 1 1.428 -2.980 2.009 0.00 0.00 -0.155 OA ATOM 14 O LIG 1 1.797 -1.399 3.927 0.00 0.00 -0.155 OA BRANCH 12 15 ATOM 15 C LIG 1 3.697 -1.603 2.110 0.00 0.00 +0.189 C BRANCH 15 16 ATOM 16 C LIG 1 4.264 -0.211 2.370 0.00 0.00 +0.027 C BRANCH 16 18 ATOM 17 C LIG 1 6.634 -0.923 2.984 0.00 0.00 +0.007 C ATOM 18 C LIG 1 5.768 -0.056 2.071 0.00 0.00 -0.016 C ATOM 19 C LIG 1 6.098 -0.328 0.603 0.00 0.00 +0.007 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 8 12 ENDBRANCH 6 10 ENDBRANCH 1 7 BRANCH 2 20 ATOM 20 C LIG 1 -2.608 -1.076 -2.806 0.00 0.00 +0.180 C BRANCH 20 21 ATOM 21 C LIG 1 -2.448 -1.938 -1.570 0.00 0.00 -0.008 A ATOM 22 C LIG 1 -3.345 -1.905 -0.492 0.00 0.00 +0.046 A ATOM 23 CL LIG 1 -4.759 -0.919 -0.502 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 -3.118 -2.686 0.647 0.00 0.00 +0.032 A ATOM 25 C LIG 1 -2.001 -3.529 0.736 0.00 0.00 +0.056 A ATOM 26 C LIG 1 -1.115 -3.579 -0.343 0.00 0.00 +0.013 A ATOM 27 C LIG 1 -1.341 -2.805 -1.485 0.00 0.00 +0.007 A BRANCH 25 28 ATOM 28 C LIG 1 -1.771 -4.347 1.985 0.00 0.00 +0.417 C ATOM 29 F LIG 1 -1.438 -3.574 3.055 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -0.798 -5.288 1.861 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -2.893 -5.027 2.358 0.00 0.00 -0.166 F ENDBRANCH 25 28 ENDBRANCH 20 21 ENDBRANCH 2 20 BRANCH 4 32 ATOM 32 O LIG 1 -3.971 3.371 -2.839 0.00 0.00 -0.473 OA BRANCH 32 33 ATOM 33 C LIG 1 -3.669 4.650 -2.283 0.00 0.00 +0.169 C ATOM 34 C LIG 1 -4.362 5.688 -3.162 0.00 0.00 +0.051 C ATOM 35 C LIG 1 -4.198 4.742 -0.853 0.00 0.00 +0.051 C ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 11