REMARK Name = BDB009542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.399 -0.666 0.552 0.00 0.00 -0.280 N ATOM 2 C LIG 1 -0.876 0.096 0.541 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.084 -0.787 1.010 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.911 -2.267 0.614 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -0.936 -2.434 -0.551 0.00 0.00 +0.086 C ATOM 6 C LIG 1 0.425 -1.891 -0.134 0.00 0.00 +0.220 C ATOM 7 O LIG 1 1.466 -2.468 -0.437 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.835 1.395 1.348 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -0.979 2.627 0.688 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -0.952 3.825 1.404 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -0.778 3.803 2.786 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -0.742 5.279 3.667 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -0.629 2.592 3.458 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.656 1.393 2.743 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -3.417 -0.202 0.545 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -4.197 0.539 1.450 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -5.406 1.109 1.047 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -6.339 2.015 2.174 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -5.861 0.951 -0.258 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -5.099 0.220 -1.167 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.885 -0.349 -0.770 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 1.699 0.063 0.638 0.00 0.00 +0.185 C BRANCH 22 24 ATOM 23 C LIG 1 2.347 -1.171 2.786 0.00 0.00 +0.006 C ATOM 24 C LIG 1 2.801 -0.695 1.412 0.00 0.00 +0.030 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 2.127 0.533 -0.771 0.00 0.00 +0.328 C ATOM 26 O LIG 1 1.335 0.769 -1.678 0.00 0.00 -0.249 OA BRANCH 25 27 ATOM 27 O LIG 1 3.471 0.733 -0.837 0.00 0.00 -0.458 OA BRANCH 27 28 ATOM 28 C LIG 1 4.101 1.177 -2.065 0.00 0.00 +0.105 C ATOM 29 C LIG 1 3.894 0.161 -3.195 0.00 0.00 +0.055 C ATOM 30 C LIG 1 5.599 1.241 -1.732 0.00 0.00 +0.055 C ATOM 31 C LIG 1 3.626 2.579 -2.459 0.00 0.00 +0.055 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 32 ATOM 32 C LIG 1 -0.832 -3.901 -0.995 0.00 0.00 +0.133 C BRANCH 32 33 ATOM 33 C LIG 1 -2.028 -4.321 -1.803 0.00 0.00 +0.305 C ATOM 34 O LIG 1 -2.898 -3.600 -2.261 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -2.058 -5.651 -2.009 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -2.859 -5.797 -2.554 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10