REMARK Name = BDB009667 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.658 -0.533 -0.549 0.00 0.00 -0.290 N ATOM 2 C LIG 1 -0.600 -0.013 0.060 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.618 -1.174 0.318 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.890 -2.035 -0.923 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.787 -2.023 -1.989 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.101 -0.992 -3.097 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.584 -1.648 -1.401 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.595 -2.252 -1.766 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.399 0.739 1.379 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.129 0.101 2.518 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.266 0.790 3.725 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.133 2.121 3.811 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.040 2.970 5.296 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.671 2.768 2.702 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.808 2.079 1.493 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.946 -0.718 0.920 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.756 0.232 0.276 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.955 0.647 0.857 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.925 1.824 0.059 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.370 0.121 2.077 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.580 -0.830 2.721 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.378 -1.248 2.147 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.900 0.302 -0.741 0.00 0.00 +0.079 C BRANCH 23 25 ATOM 24 C LIG 1 0.988 2.570 -1.666 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.764 1.288 -1.926 0.00 0.00 +0.019 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.545 0.870 0.540 0.00 0.00 +0.066 C BRANCH 26 27 ATOM 27 C LIG 1 3.993 1.421 0.453 0.00 0.00 +0.159 C ATOM 28 C LIG 1 4.428 1.837 1.870 0.00 0.00 +0.051 C BRANCH 27 29 ATOM 29 C LIG 1 5.011 0.394 -0.097 0.00 0.00 +0.418 C ATOM 30 F LIG 1 4.772 0.071 -1.385 0.00 0.00 -0.168 F ATOM 31 F LIG 1 5.017 -0.743 0.629 0.00 0.00 -0.168 F ATOM 32 F LIG 1 6.263 0.915 -0.055 0.00 0.00 -0.168 F ENDBRANCH 27 29 BRANCH 27 33 ATOM 33 O LIG 1 3.977 2.636 -0.327 0.00 0.00 -0.380 OA ATOM 34 H LIG 1 4.903 2.919 -0.457 0.00 0.00 +0.211 HD ENDBRANCH 27 33 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -0.634 -3.429 -2.642 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -1.872 -4.016 -3.281 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -2.995 -3.544 -3.232 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -1.609 -5.177 -3.926 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -0.670 -5.446 -3.888 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11