REMARK Name = BDB009789 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.702 -0.011 0.776 0.00 0.00 -0.289 N ATOM 2 C LIG 1 1.412 -0.675 -0.343 0.00 0.00 +0.114 C ATOM 3 C LIG 1 2.951 -0.426 -0.320 0.00 0.00 +0.045 C ATOM 4 C LIG 1 3.375 0.978 0.158 0.00 0.00 +0.026 C ATOM 5 C LIG 1 2.242 1.951 0.516 0.00 0.00 +0.055 C ATOM 6 C LIG 1 1.597 2.597 -0.725 0.00 0.00 +0.021 C ATOM 7 C LIG 1 1.135 1.214 1.278 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.593 1.738 2.256 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 1.155 -2.186 -0.418 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.583 -2.743 -1.575 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.351 -4.117 -1.662 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.690 -4.947 -0.597 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.414 -6.642 -0.710 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 1.258 -4.415 0.557 0.00 0.00 +0.020 A ATOM 15 C LIG 1 1.493 -3.041 0.645 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 3.619 -0.767 -1.652 0.00 0.00 -0.041 A ATOM 17 C LIG 1 4.536 -1.830 -1.727 0.00 0.00 +0.024 A ATOM 18 C LIG 1 5.157 -2.144 -2.939 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 6.286 -3.444 -3.011 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 4.873 -1.414 -4.091 0.00 0.00 +0.020 A ATOM 21 C LIG 1 3.960 -0.362 -4.032 0.00 0.00 +0.002 A ATOM 22 C LIG 1 3.339 -0.041 -2.822 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -0.656 -0.484 1.203 0.00 0.00 +0.096 C BRANCH 23 24 ATOM 24 C LIG 1 -0.555 -0.993 2.640 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -1.742 -1.256 3.543 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -1.003 -2.412 2.945 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -1.772 0.594 0.979 0.00 0.00 +0.137 C BRANCH 27 28 ATOM 28 N LIG 1 -2.632 0.240 -0.183 0.00 0.00 -0.119 NA BRANCH 28 29 ATOM 29 S LIG 1 -4.203 -0.229 0.016 0.00 0.00 +0.041 S ATOM 30 O LIG 1 -4.263 -0.998 1.242 0.00 0.00 -0.157 OA ATOM 31 O LIG 1 -4.609 -0.857 -1.226 0.00 0.00 -0.157 OA BRANCH 29 33 ATOM 32 C LIG 1 -6.604 0.834 0.806 0.00 0.00 +0.036 C ATOM 33 C LIG 1 -5.242 1.289 0.241 0.00 0.00 +0.096 C ATOM 34 C LIG 1 -5.490 1.981 -1.108 0.00 0.00 +0.036 C ATOM 35 C LIG 1 -4.600 2.267 1.228 0.00 0.00 +0.036 C ENDBRANCH 29 33 ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 -2.291 0.863 -1.436 0.00 0.00 +0.435 C ATOM 37 F LIG 1 -1.037 0.492 -1.793 0.00 0.00 -0.189 F ATOM 38 F LIG 1 -2.254 2.209 -1.274 0.00 0.00 -0.189 F ENDBRANCH 28 36 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 39 ATOM 39 C LIG 1 2.781 3.062 1.466 0.00 0.00 +0.136 C BRANCH 39 40 ATOM 40 C LIG 1 3.922 3.904 0.944 0.00 0.00 +0.306 C ATOM 41 O LIG 1 4.229 4.037 -0.231 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 4.566 4.569 1.934 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 4.208 4.405 2.828 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 12