REMARK Name = BDB040626 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.503 1.194 1.186 0.00 0.00 -0.026 A ATOM 2 C LIG 1 -1.266 0.328 1.982 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -2.644 0.182 1.774 0.00 0.00 +0.048 A ATOM 4 CL LIG 1 -3.479 -0.929 2.802 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 -3.298 0.900 0.761 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -2.511 1.741 -0.040 0.00 0.00 +0.129 A ATOM 7 F LIG 1 -3.080 2.419 -1.048 0.00 0.00 -0.205 F ATOM 8 C LIG 1 -1.140 1.893 0.159 0.00 0.00 +0.044 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -4.790 0.790 0.493 0.00 0.00 +0.110 C ATOM 10 C LIG 1 -5.482 2.153 0.463 0.00 0.00 +0.227 C ATOM 11 O LIG 1 -5.176 3.084 1.205 0.00 0.00 -0.275 OA ATOM 12 N LIG 1 -6.552 2.277 -0.392 0.00 0.00 -0.256 N ATOM 13 H LIG 1 -7.021 3.172 -0.377 0.00 0.00 +0.157 HD ATOM 14 C LIG 1 -7.184 1.285 -1.097 0.00 0.00 +0.219 C ATOM 15 O LIG 1 -8.248 1.494 -1.673 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 -6.548 -0.083 -1.053 0.00 0.00 +0.097 C ATOM 17 C LIG 1 -5.052 0.015 -0.804 0.00 0.00 +0.027 C ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 C LIG 1 0.981 1.321 1.405 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 2.113 -0.878 1.284 0.00 0.00 +0.225 C ATOM 20 N LIG 1 1.686 0.289 0.686 0.00 0.00 -0.310 N ATOM 21 H LIG 1 1.899 0.445 -0.295 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 1.942 -1.098 2.482 0.00 0.00 -0.275 OA BRANCH 19 23 ATOM 23 C LIG 1 2.781 -1.899 0.335 0.00 0.00 +0.085 C ATOM 24 C LIG 1 3.241 -3.128 1.150 0.00 0.00 +0.027 C ATOM 25 C LIG 1 1.715 -2.403 -0.665 0.00 0.00 +0.027 C BRANCH 23 30 ATOM 26 C LIG 1 6.837 0.956 -2.587 0.00 0.00 +0.067 C ATOM 27 C LIG 1 5.837 0.188 -1.783 0.00 0.00 +0.061 A ATOM 28 N LIG 1 4.552 0.215 -2.187 0.00 0.00 -0.154 NA ATOM 29 N LIG 1 3.602 -0.484 -1.492 0.00 0.00 -0.153 NA ATOM 30 C LIG 1 3.933 -1.218 -0.401 0.00 0.00 +0.078 A ATOM 31 C LIG 1 5.251 -1.247 0.038 0.00 0.00 +0.028 A ATOM 32 C LIG 1 6.220 -0.541 -0.671 0.00 0.00 +0.026 A ENDBRANCH 23 30 ENDBRANCH 19 23 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 5