REMARK Name = BDB009565 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.048 -0.781 -0.903 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.962 0.083 -0.240 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.291 -0.633 0.123 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.681 -1.589 -0.999 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -1.603 -2.635 -1.249 0.00 0.00 +0.086 C ATOM 6 C LIG 1 -0.196 -2.075 -1.315 0.00 0.00 +0.220 C ATOM 7 O LIG 1 0.703 -2.842 -1.675 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.390 0.762 1.009 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -0.400 2.163 1.113 0.00 0.00 +0.007 A ATOM 10 C LIG 1 0.108 2.795 2.251 0.00 0.00 +0.020 A ATOM 11 C LIG 1 0.624 2.032 3.295 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 1.260 2.812 4.690 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 0.633 0.642 3.214 0.00 0.00 +0.020 A ATOM 14 C LIG 1 0.130 0.009 2.075 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -3.422 0.344 0.431 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -3.952 1.204 -0.544 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -4.974 2.097 -0.217 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -5.604 3.147 -1.426 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -5.483 2.149 1.077 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -4.966 1.301 2.054 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.943 0.406 1.734 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 1.357 -0.157 -1.261 0.00 0.00 +0.094 C BRANCH 22 24 ATOM 23 C LIG 1 0.434 0.753 -3.474 0.00 0.00 +0.006 C ATOM 24 C LIG 1 1.545 -0.036 -2.792 0.00 0.00 +0.021 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 2.556 -0.886 -0.593 0.00 0.00 +0.130 C BRANCH 25 26 ATOM 26 N LIG 1 3.680 -0.009 -0.283 0.00 0.00 -0.300 N ATOM 27 C LIG 1 4.718 0.267 -1.160 0.00 0.00 +0.216 C ATOM 28 O LIG 1 4.908 -0.242 -2.252 0.00 0.00 -0.276 OA ATOM 29 C LIG 1 5.553 1.369 -0.554 0.00 0.00 +0.097 C ATOM 30 C LIG 1 5.101 1.386 0.901 0.00 0.00 +0.028 C ATOM 31 C LIG 1 3.668 0.895 0.839 0.00 0.00 +0.108 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 32 ATOM 32 C LIG 1 -1.645 -3.852 -0.315 0.00 0.00 +0.133 C BRANCH 32 33 ATOM 33 C LIG 1 -0.854 -3.707 0.961 0.00 0.00 +0.305 C ATOM 34 O LIG 1 -1.361 -3.420 2.036 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 0.475 -3.890 0.819 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 0.778 -4.004 -0.114 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 9