REMARK Name = BDB009744 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.144 -0.783 -0.299 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.048 0.180 0.388 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.573 -0.108 0.292 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.936 -0.771 -1.038 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.068 -2.006 -1.327 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.466 -2.521 -2.731 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.598 -1.573 -1.352 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.150 -1.973 -2.244 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.672 0.348 1.865 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.486 1.635 2.398 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.160 1.804 3.745 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.017 0.690 4.568 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.386 0.899 6.228 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.195 -0.593 4.056 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.523 -0.764 2.710 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.426 1.141 0.521 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.385 2.239 -0.354 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.169 3.368 -0.108 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.105 4.702 -1.194 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.999 3.425 1.007 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.046 2.344 1.886 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.266 1.211 1.645 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.306 -0.410 -0.291 0.00 0.00 +0.096 C BRANCH 23 25 ATOM 24 C LIG 1 2.587 -2.674 -0.702 0.00 0.00 +0.006 C ATOM 25 C LIG 1 2.232 -1.532 0.237 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 1.780 0.268 -1.606 0.00 0.00 +0.147 C BRANCH 26 27 ATOM 27 N LIG 1 2.868 1.230 -1.387 0.00 0.00 -0.313 N ATOM 28 C LIG 1 2.539 2.480 -0.860 0.00 0.00 +0.251 A ATOM 29 O LIG 1 1.401 2.836 -0.563 0.00 0.00 -0.268 OA ATOM 30 C LIG 1 3.678 3.411 -0.649 0.00 0.00 +0.071 A ATOM 31 C LIG 1 4.927 3.030 -0.945 0.00 0.00 +0.019 A ATOM 32 C LIG 1 5.202 1.707 -1.479 0.00 0.00 +0.071 A ATOM 33 C LIG 1 4.173 0.866 -1.679 0.00 0.00 +0.101 A BRANCH 32 34 ATOM 34 C LIG 1 6.630 1.351 -1.782 0.00 0.00 +0.419 C ATOM 35 F LIG 1 6.764 0.091 -2.273 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.172 2.189 -2.702 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.411 1.424 -0.674 0.00 0.00 -0.166 F ENDBRANCH 32 34 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 38 ATOM 38 C LIG 1 -2.293 -3.138 -0.300 0.00 0.00 +0.136 C BRANCH 38 39 ATOM 39 C LIG 1 -1.177 -4.145 -0.227 0.00 0.00 +0.306 C ATOM 40 O LIG 1 -0.312 -4.181 0.633 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 -1.217 -5.054 -1.213 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 -0.416 -5.602 -1.075 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 10