REMARK Name = BDB040528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.091 0.372 -0.380 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -1.666 -0.898 -0.457 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -3.046 -1.077 -0.282 0.00 0.00 +0.047 A ATOM 4 CL LIG 1 -3.625 -2.701 -0.450 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 -3.902 0.011 -0.010 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -3.306 1.290 0.049 0.00 0.00 +0.047 A ATOM 7 CL LIG 1 -4.214 2.742 0.311 0.00 0.00 -0.083 Cl ATOM 8 C LIG 1 -1.924 1.463 -0.125 0.00 0.00 +0.025 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -5.400 -0.208 0.196 0.00 0.00 +0.108 C ATOM 10 C LIG 1 -5.936 0.402 1.489 0.00 0.00 +0.227 C ATOM 11 O LIG 1 -5.295 0.423 2.538 0.00 0.00 -0.275 OA ATOM 12 N LIG 1 -7.229 0.865 1.457 0.00 0.00 -0.256 N ATOM 13 H LIG 1 -7.577 1.254 2.323 0.00 0.00 +0.157 HD ATOM 14 C LIG 1 -8.164 0.680 0.471 0.00 0.00 +0.219 C ATOM 15 O LIG 1 -9.338 0.995 0.642 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 -7.690 -0.009 -0.785 0.00 0.00 +0.097 C ATOM 17 C LIG 1 -6.210 0.240 -1.026 0.00 0.00 +0.027 C ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 C LIG 1 0.395 0.550 -0.547 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 2.431 -0.077 0.860 0.00 0.00 +0.225 C ATOM 20 N LIG 1 1.098 0.094 0.630 0.00 0.00 -0.310 N ATOM 21 H LIG 1 0.617 0.252 1.510 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 2.747 -0.093 2.055 0.00 0.00 -0.275 OA BRANCH 19 23 ATOM 23 C LIG 1 3.471 -0.295 -0.273 0.00 0.00 +0.085 C ATOM 24 C LIG 1 3.109 -1.536 -1.111 0.00 0.00 +0.027 C ATOM 25 C LIG 1 3.529 0.947 -1.187 0.00 0.00 +0.027 C BRANCH 23 29 ATOM 26 C LIG 1 8.312 0.694 -0.115 0.00 0.00 +0.067 C ATOM 27 C LIG 1 7.149 -0.114 0.366 0.00 0.00 +0.057 A ATOM 28 N LIG 1 5.923 0.175 -0.137 0.00 0.00 -0.253 NA ATOM 29 C LIG 1 4.871 -0.557 0.327 0.00 0.00 +0.074 A ATOM 30 C LIG 1 5.090 -1.574 1.260 0.00 0.00 +0.135 A ATOM 31 N LIG 1 6.312 -1.888 1.754 0.00 0.00 -0.260 NA ATOM 32 C LIG 1 7.330 -1.131 1.293 0.00 0.00 +0.133 A ENDBRANCH 23 29 ENDBRANCH 19 23 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 5