REMARK Name = BDB009869 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.566 -0.193 -0.225 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.639 -1.057 -0.098 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.950 -0.314 0.270 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.104 0.903 -0.650 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.895 1.852 -0.660 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.882 2.771 0.578 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.463 1.116 -0.683 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.465 1.745 -1.028 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.867 -1.947 -1.333 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.373 -3.247 -1.147 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.607 -4.090 -2.237 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.339 -3.642 -3.527 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.625 -4.678 -4.869 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.841 -2.359 -3.735 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.609 -1.515 -2.645 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.200 0.006 1.744 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -1.235 -0.134 2.750 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -1.536 0.175 4.081 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -0.318 0.010 5.284 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.804 0.617 4.439 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.782 0.750 3.459 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.483 0.444 2.128 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.899 -0.914 -0.234 0.00 0.00 +0.100 C BRANCH 23 25 ATOM 24 C LIG 1 4.026 0.211 -1.345 0.00 0.00 +0.006 C ATOM 25 C LIG 1 2.808 -0.683 -1.474 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.513 -1.215 1.157 0.00 0.00 +0.147 C ATOM 27 C LIG 1 3.423 -2.455 1.098 0.00 0.00 +0.033 C BRANCH 26 28 ATOM 28 S LIG 1 3.357 0.057 2.100 0.00 0.00 -0.030 S ATOM 29 O LIG 1 4.679 0.282 1.551 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 3.234 -0.346 3.493 0.00 0.00 -0.174 OA ATOM 31 C LIG 1 2.446 1.567 1.962 0.00 0.00 +0.194 C ENDBRANCH 26 28 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 32 ATOM 32 C LIG 1 -0.926 2.732 -1.946 0.00 0.00 +0.136 C BRANCH 32 33 ATOM 33 C LIG 1 -2.193 3.512 -2.187 0.00 0.00 +0.306 C ATOM 34 O LIG 1 -3.091 3.748 -1.400 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -2.252 3.986 -3.448 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -3.088 4.497 -3.479 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 9