REMARK Name = BDB009631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.583 0.947 -0.179 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.499 -0.066 -0.048 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.935 0.407 -0.437 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.033 1.930 -0.535 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.933 2.521 -1.433 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.114 4.059 -1.401 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.426 2.179 -0.819 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.355 2.984 -0.911 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.190 -1.363 -0.808 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.468 -1.364 -2.048 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.716 -2.562 -2.725 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.304 -3.770 -2.171 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.612 -5.245 -3.001 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.352 -3.792 -0.943 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.597 -2.596 -0.265 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.014 -0.166 0.480 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.891 -1.149 -0.012 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.873 -1.701 0.812 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.928 -2.909 0.190 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.002 -1.284 2.133 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.141 -0.310 2.635 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.154 0.244 1.815 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.849 0.790 0.612 0.00 0.00 +0.090 C BRANCH 23 25 ATOM 24 C LIG 1 0.855 1.132 2.993 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.807 1.634 1.917 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.336 -0.669 0.852 0.00 0.00 +0.103 C BRANCH 26 27 ATOM 27 N LIG 1 3.623 -0.743 1.559 0.00 0.00 -0.307 NA ATOM 28 H LIG 1 4.339 -0.242 1.026 0.00 0.00 +0.122 HD BRANCH 27 29 ATOM 29 C LIG 1 4.050 -2.152 1.742 0.00 0.00 +0.195 C BRANCH 29 30 ATOM 30 C LIG 1 5.442 -2.356 2.370 0.00 0.00 +0.402 C ATOM 31 F LIG 1 5.745 -3.673 2.439 0.00 0.00 -0.169 F ATOM 32 F LIG 1 6.400 -1.756 1.625 0.00 0.00 -0.169 F ATOM 33 F LIG 1 5.511 -1.854 3.621 0.00 0.00 -0.169 F ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 -1.027 2.033 -2.891 0.00 0.00 +0.136 C BRANCH 34 35 ATOM 35 C LIG 1 0.164 2.397 -3.738 0.00 0.00 +0.306 C ATOM 36 O LIG 1 1.153 1.704 -3.911 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 0.040 3.593 -4.337 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 0.896 3.720 -4.799 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 11