REMARK Name = BDB009552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.332 0.368 -1.030 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.469 -0.402 -0.048 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.477 0.438 0.778 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -0.817 1.744 1.203 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -0.349 2.554 0.004 0.00 0.00 +0.086 C ATOM 6 C LIG 1 0.345 1.752 -1.079 0.00 0.00 +0.220 C ATOM 7 O LIG 1 0.806 2.395 -2.030 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.215 -1.550 -0.737 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -2.018 -1.315 -1.867 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -2.705 -2.365 -2.481 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.598 -3.655 -1.968 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -3.442 -4.949 -2.724 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -1.811 -3.905 -0.846 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.123 -2.857 -0.231 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -2.022 -0.316 1.988 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -3.379 -0.682 2.018 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -3.897 -1.390 3.102 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -5.559 -1.835 3.119 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -3.077 -1.744 4.171 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -1.730 -1.387 4.155 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -1.205 -0.680 3.071 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 1.408 -0.387 -1.749 0.00 0.00 +0.102 C BRANCH 22 24 ATOM 23 C LIG 1 2.245 -1.073 -4.063 0.00 0.00 +0.006 C ATOM 24 C LIG 1 1.574 0.013 -3.230 0.00 0.00 +0.021 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 2.737 -0.347 -0.951 0.00 0.00 +0.182 C BRANCH 25 26 ATOM 26 O LIG 1 3.171 0.994 -0.756 0.00 0.00 -0.376 OA BRANCH 26 27 ATOM 27 C LIG 1 4.332 1.135 0.062 0.00 0.00 +0.188 C BRANCH 27 28 ATOM 28 C LIG 1 4.095 0.815 1.543 0.00 0.00 +0.187 C BRANCH 28 29 ATOM 29 O LIG 1 3.031 1.619 2.060 0.00 0.00 -0.381 OA ATOM 30 C LIG 1 2.841 1.407 3.452 0.00 0.00 +0.194 C ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 31 ATOM 31 C LIG 1 -1.423 3.455 -0.622 0.00 0.00 +0.133 C BRANCH 31 32 ATOM 32 C LIG 1 -2.295 2.787 -1.657 0.00 0.00 +0.305 C ATOM 33 O LIG 1 -3.425 2.385 -1.423 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -1.720 2.653 -2.871 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 -0.762 2.899 -2.896 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 12