REMARK Name = BDB047518 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.786 -0.097 0.237 0.00 0.00 +0.033 C ATOM 2 C LIG 1 -3.368 -0.310 0.694 0.00 0.00 -0.040 A ATOM 3 C LIG 1 -3.193 -1.576 1.252 0.00 0.00 -0.040 A ATOM 4 C LIG 1 -1.954 -1.987 1.712 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.871 -1.102 1.608 0.00 0.00 +0.128 A ATOM 6 C LIG 1 -1.030 0.206 1.086 0.00 0.00 +0.024 A ATOM 7 C LIG 1 -4.460 -2.367 1.229 0.00 0.00 +0.036 C ATOM 8 C LIG 1 -2.308 0.585 0.626 0.00 0.00 +0.016 A ATOM 9 C LIG 1 -5.504 -1.280 0.934 0.00 0.00 +0.013 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 0.084 1.174 0.994 0.00 0.00 -0.014 A ATOM 11 C LIG 1 0.381 1.818 -0.221 0.00 0.00 +0.010 A ATOM 12 C LIG 1 1.412 2.759 -0.308 0.00 0.00 +0.020 A ATOM 13 C LIG 1 2.161 3.069 0.823 0.00 0.00 +0.041 A ATOM 14 CL LIG 1 3.409 4.249 0.726 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 1.897 2.439 2.034 0.00 0.00 +0.020 A ATOM 16 C LIG 1 0.863 1.500 2.117 0.00 0.00 +0.010 A ENDBRANCH 6 10 BRANCH 1 17 ATOM 17 C LIG 1 -5.004 -0.054 -1.293 0.00 0.00 +0.105 C BRANCH 17 19 ATOM 18 C LIG 1 -4.813 -1.249 -3.541 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -4.368 -1.213 -2.082 0.00 0.00 +0.012 C ENDBRANCH 17 19 BRANCH 17 20 ATOM 20 C LIG 1 -4.529 1.286 -1.818 0.00 0.00 +0.308 C ATOM 21 O LIG 1 -3.473 1.534 -2.374 0.00 0.00 -0.251 OA BRANCH 20 22 ATOM 22 O LIG 1 -5.428 2.267 -1.602 0.00 0.00 -0.480 OA ATOM 23 H LIG 1 -5.006 3.066 -1.984 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 5 24 ATOM 24 O LIG 1 0.372 -1.484 2.055 0.00 0.00 -0.491 OA BRANCH 24 25 ATOM 25 C LIG 1 0.841 -2.681 1.423 0.00 0.00 +0.235 C BRANCH 25 26 ATOM 26 C LIG 1 2.367 -2.671 1.376 0.00 0.00 +0.100 C BRANCH 26 27 ATOM 27 C LIG 1 2.959 -1.619 0.501 0.00 0.00 +0.086 A ATOM 28 C LIG 1 2.656 -1.240 -0.792 0.00 0.00 +0.126 A ATOM 29 C LIG 1 1.671 -1.653 -1.805 0.00 0.00 +0.088 C ATOM 30 O LIG 1 3.514 -0.238 -1.148 0.00 0.00 -0.440 OA ATOM 31 C LIG 1 4.308 -0.057 -0.046 0.00 0.00 +0.228 A ATOM 32 N LIG 1 4.026 -0.871 0.955 0.00 0.00 -0.214 NA BRANCH 31 33 ATOM 33 C LIG 1 5.339 0.972 -0.136 0.00 0.00 +0.037 A ATOM 34 C LIG 1 5.521 1.743 -1.294 0.00 0.00 +0.013 A ATOM 35 C LIG 1 6.512 2.726 -1.350 0.00 0.00 +0.001 A ATOM 36 C LIG 1 7.336 2.950 -0.248 0.00 0.00 +0.000 A ATOM 37 C LIG 1 7.169 2.193 0.909 0.00 0.00 +0.001 A ATOM 38 C LIG 1 6.177 1.211 0.964 0.00 0.00 +0.013 A ENDBRANCH 31 33 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 5 24 TORSDOF 10