REMARK Name = BDB009775 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.746 0.509 0.479 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.446 -0.373 0.322 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.823 0.346 0.234 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.788 1.671 0.995 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.675 2.595 0.472 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.685 3.853 1.373 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.680 1.896 0.611 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.695 2.577 0.783 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.311 -1.347 -0.848 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.092 -0.896 -2.160 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.002 -1.802 -3.220 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.133 -3.166 -2.980 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.019 -4.279 -4.286 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.363 -3.633 -1.690 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.455 -2.728 -0.629 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.969 -0.545 0.713 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.880 -1.063 -0.223 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.922 -1.896 0.187 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.024 -2.521 -0.977 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.073 -2.228 1.530 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.174 -1.726 2.470 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.129 -0.893 2.065 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 2.069 -0.105 0.815 0.00 0.00 +0.108 C BRANCH 23 24 ATOM 24 C LIG 1 1.923 -1.213 1.848 0.00 0.00 +0.012 C ATOM 25 C LIG 1 2.859 -1.285 3.033 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.422 -0.906 3.242 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.911 -0.581 -0.410 0.00 0.00 +0.135 C BRANCH 27 29 ATOM 28 C LIG 1 3.902 0.028 -2.669 0.00 0.00 +0.006 C ATOM 29 C LIG 1 3.139 0.527 -1.448 0.00 0.00 +0.030 C ENDBRANCH 27 29 BRANCH 27 30 ATOM 30 O LIG 1 4.201 -1.039 0.034 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 4.654 -0.281 0.445 0.00 0.00 +0.210 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 32 ATOM 32 C LIG 1 -0.908 2.998 -0.998 0.00 0.00 +0.136 C BRANCH 32 33 ATOM 33 C LIG 1 0.105 3.975 -1.534 0.00 0.00 +0.306 C ATOM 34 O LIG 1 0.075 5.187 -1.407 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 1.098 3.370 -2.209 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 1.718 4.099 -2.424 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10