REMARK Name = BDB004439 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 3.503 1.345 -0.395 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 2.300 1.454 -0.546 0.00 0.00 +0.250 C ATOM 3 N LIG 1 1.283 0.852 0.188 0.00 0.00 -0.257 N ATOM 4 C LIG 1 -0.038 1.389 -0.181 0.00 0.00 +0.192 C ATOM 5 C LIG 1 0.313 2.347 -1.304 0.00 0.00 +0.019 A ATOM 6 C LIG 1 -0.512 3.140 -2.093 0.00 0.00 +0.009 A ATOM 7 C LIG 1 0.076 3.936 -3.082 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.468 3.933 -3.277 0.00 0.00 +0.001 A ATOM 9 C LIG 1 2.292 3.131 -2.487 0.00 0.00 +0.013 A ATOM 10 C LIG 1 1.684 2.349 -1.522 0.00 0.00 +0.045 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -0.760 2.128 0.956 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.090 1.827 1.303 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -2.738 2.508 2.338 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.067 3.506 3.040 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -2.866 4.340 4.314 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -0.755 3.832 2.712 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -0.108 3.151 1.677 0.00 0.00 +0.010 A ENDBRANCH 4 11 BRANCH 3 18 ATOM 18 C LIG 1 1.586 0.238 1.478 0.00 0.00 +0.146 C BRANCH 18 19 ATOM 19 C LIG 1 1.871 -1.251 1.425 0.00 0.00 -0.030 A ATOM 20 C LIG 1 1.177 -2.126 2.280 0.00 0.00 +0.007 A ATOM 21 C LIG 1 1.430 -3.500 2.258 0.00 0.00 +0.033 A ATOM 22 C LIG 1 2.397 -4.010 1.384 0.00 0.00 +0.126 A ATOM 23 C LIG 1 3.110 -3.154 0.539 0.00 0.00 +0.033 A ATOM 24 C LIG 1 2.848 -1.781 0.568 0.00 0.00 +0.007 A BRANCH 22 25 ATOM 25 N LIG 1 2.669 -5.453 1.361 0.00 0.00 +0.056 N ATOM 26 O LIG 1 3.550 -5.863 0.593 0.00 0.00 -0.126 OA ATOM 27 O LIG 1 2.001 -6.176 2.114 0.00 0.00 -0.126 OA ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 3 18 BRANCH 4 28 ATOM 28 O LIG 1 -0.873 0.439 -0.850 0.00 0.00 -0.347 OA BRANCH 28 29 ATOM 29 C LIG 1 -0.817 -0.910 -0.423 0.00 0.00 +0.172 C BRANCH 29 30 ATOM 30 C LIG 1 -1.901 -1.744 -1.095 0.00 0.00 +0.017 C ATOM 31 C LIG 1 -2.174 -1.512 -2.572 0.00 0.00 +0.012 C ATOM 32 C LIG 1 -3.189 -1.073 -1.552 0.00 0.00 +0.012 C BRANCH 30 33 ATOM 33 C LIG 1 -1.934 -3.160 -0.553 0.00 0.00 +0.165 C BRANCH 33 34 ATOM 34 O LIG 1 -2.792 -4.011 -1.299 0.00 0.00 -0.394 OA ATOM 35 H LIG 1 -3.699 -3.688 -1.176 0.00 0.00 +0.209 HD ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 9