REMARK Name = BDB005524 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.913 0.237 -0.111 0.00 0.00 -0.320 N ATOM 2 C LIG 1 -0.201 -0.539 -0.185 0.00 0.00 +0.077 A ATOM 3 C LIG 1 -1.527 -0.661 0.450 0.00 0.00 +0.161 C ATOM 4 N LIG 1 -2.067 -1.814 -0.337 0.00 0.00 -0.253 N ATOM 5 C LIG 1 -1.118 -2.353 -1.250 0.00 0.00 +0.272 C ATOM 6 O LIG 1 -1.186 -3.349 -1.950 0.00 0.00 -0.268 OA ATOM 7 C LIG 1 0.025 -1.478 -1.136 0.00 0.00 +0.150 A ATOM 8 N LIG 1 1.242 -1.320 -1.703 0.00 0.00 -0.222 NA ATOM 9 C LIG 1 1.789 -0.284 -1.069 0.00 0.00 +0.149 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -3.348 -2.378 -0.070 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.192 -2.892 -1.079 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.906 -2.803 -2.556 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.420 -3.487 -0.719 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -5.844 -3.526 0.606 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.040 -2.969 1.588 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -5.556 -2.993 3.231 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -3.810 -2.399 1.259 0.00 0.00 +0.043 A ENDBRANCH 4 10 BRANCH 3 18 ATOM 18 C LIG 1 -2.376 0.591 0.326 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.745 1.111 -0.928 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.520 2.270 -1.020 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.934 2.920 0.140 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.885 4.348 0.027 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.580 2.421 1.391 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.805 1.262 1.484 0.00 0.00 +0.007 A ENDBRANCH 3 18 BRANCH 9 25 ATOM 25 C LIG 1 3.108 0.231 -1.395 0.00 0.00 +0.097 A ATOM 26 C LIG 1 4.260 -0.070 -0.695 0.00 0.00 +0.230 A ATOM 27 N LIG 1 5.480 0.417 -1.009 0.00 0.00 -0.179 NA ATOM 28 C LIG 1 5.546 1.207 -2.081 0.00 0.00 +0.216 A ATOM 29 N LIG 1 4.511 1.522 -2.863 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 3.312 1.014 -2.508 0.00 0.00 +0.131 A BRANCH 28 31 ATOM 31 N LIG 1 6.781 1.708 -2.432 0.00 0.00 -0.327 N ATOM 32 H LIG 1 6.789 1.928 -3.418 0.00 0.00 +0.145 HD ATOM 33 H LIG 1 7.512 1.101 -2.090 0.00 0.00 +0.145 HD ENDBRANCH 28 31 BRANCH 26 34 ATOM 34 O LIG 1 4.137 -0.878 0.422 0.00 0.00 -0.479 OA ATOM 35 C LIG 1 5.388 -1.312 0.946 0.00 0.00 +0.279 C ENDBRANCH 26 34 ENDBRANCH 9 25 BRANCH 1 36 ATOM 36 C LIG 1 1.068 1.395 0.763 0.00 0.00 +0.112 C ATOM 37 C LIG 1 1.114 2.714 -0.012 0.00 0.00 +0.033 C BRANCH 36 38 ATOM 38 C LIG 1 2.223 1.267 1.764 0.00 0.00 +0.184 C BRANCH 38 40 ATOM 39 C LIG 1 3.049 2.116 3.806 0.00 0.00 +0.194 C ATOM 40 O LIG 1 1.984 2.155 2.863 0.00 0.00 -0.381 OA ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 8