REMARK Name = BDB010558 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.020 -1.095 -0.968 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.590 -0.086 -0.126 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.252 1.066 -0.490 0.00 0.00 +0.115 A ATOM 4 C LIG 1 -1.972 0.689 -1.615 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -2.734 1.521 -2.345 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -2.725 2.774 -1.870 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -2.078 3.241 -0.785 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.335 2.382 -0.051 0.00 0.00 +0.101 A ATOM 9 N LIG 1 -1.824 -0.634 -1.894 0.00 0.00 -0.194 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.529 3.745 -2.646 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -4.207 3.321 -3.725 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.244 2.384 -4.093 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -4.837 4.388 -4.233 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -5.554 4.395 -5.221 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -4.541 5.479 -3.454 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -3.671 5.010 -2.415 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.703 2.934 1.140 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -1.111 2.546 2.426 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -0.495 3.084 3.557 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -0.990 2.566 5.121 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 0.521 4.028 3.430 0.00 0.00 +0.020 A ATOM 22 C LIG 1 0.917 4.446 2.162 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.304 3.908 1.027 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -1.716 -3.339 -0.452 0.00 0.00 +0.104 C ATOM 25 N LIG 1 -0.599 -2.386 -0.816 0.00 0.00 -0.293 N ATOM 26 C LIG 1 0.172 -2.876 -1.998 0.00 0.00 +0.136 C ATOM 27 C LIG 1 -0.715 -3.679 -2.959 0.00 0.00 +0.179 C ATOM 28 O LIG 1 -1.245 -4.872 -2.364 0.00 0.00 -0.376 OA ATOM 29 C LIG 1 -1.382 -4.773 -0.938 0.00 0.00 +0.182 C BRANCH 24 31 ATOM 30 C LIG 1 -0.905 -3.914 1.931 0.00 0.00 +0.009 C ATOM 31 C LIG 1 -1.997 -3.264 1.075 0.00 0.00 +0.006 C ATOM 32 C LIG 1 -3.356 -3.879 1.423 0.00 0.00 +0.009 C ENDBRANCH 24 31 ENDBRANCH 1 25 BRANCH 2 33 ATOM 33 C LIG 1 0.392 -0.243 0.932 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 1.762 0.390 0.628 0.00 0.00 +0.009 C ATOM 35 C LIG 1 2.509 -0.359 -0.486 0.00 0.00 +0.005 C ATOM 36 C LIG 1 3.899 0.225 -0.731 0.00 0.00 +0.003 C ATOM 37 C LIG 1 4.736 0.264 0.552 0.00 0.00 -0.014 C ATOM 38 C LIG 1 6.100 0.900 0.288 0.00 0.00 +0.007 C ATOM 39 C LIG 1 3.993 1.019 1.661 0.00 0.00 +0.003 C ATOM 40 C LIG 1 2.608 0.427 1.910 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 6