REMARK Name = BDB030167 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.996 -0.022 0.206 0.00 0.00 +0.076 S ATOM 2 O LIG 1 0.406 -0.006 1.529 0.00 0.00 -0.152 OA ATOM 3 O LIG 1 1.268 -1.261 -0.490 0.00 0.00 -0.152 OA ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 4.798 2.467 0.339 0.00 0.00 +0.164 A ATOM 5 C LIG 1 4.840 1.160 -0.198 0.00 0.00 +0.164 A ATOM 6 C LIG 1 3.672 0.392 -0.241 0.00 0.00 +0.081 A ATOM 7 C LIG 1 2.475 0.927 0.243 0.00 0.00 +0.145 A ATOM 8 C LIG 1 2.437 2.207 0.773 0.00 0.00 +0.153 A ATOM 9 F LIG 1 1.296 2.732 1.240 0.00 0.00 -0.203 F ATOM 10 C LIG 1 3.591 2.982 0.822 0.00 0.00 +0.089 A BRANCH 4 12 ATOM 11 C LIG 1 5.998 4.458 0.904 0.00 0.00 +0.277 C ATOM 12 O LIG 1 5.988 3.152 0.343 0.00 0.00 -0.491 OA ENDBRANCH 4 12 BRANCH 5 13 ATOM 13 O LIG 1 6.069 0.738 -0.638 0.00 0.00 -0.484 OA BRANCH 13 14 ATOM 14 C LIG 1 6.217 -0.578 -1.176 0.00 0.00 +0.264 C BRANCH 14 15 ATOM 15 C LIG 1 6.295 -1.648 -0.111 0.00 0.00 -0.010 A ATOM 16 C LIG 1 7.012 -1.432 1.074 0.00 0.00 +0.007 A ATOM 17 C LIG 1 7.096 -2.430 2.046 0.00 0.00 +0.000 A ATOM 18 C LIG 1 6.472 -3.658 1.839 0.00 0.00 +0.000 A ATOM 19 C LIG 1 5.767 -3.891 0.659 0.00 0.00 +0.000 A ATOM 20 C LIG 1 5.683 -2.894 -0.314 0.00 0.00 +0.007 A ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 5 13 ENDBRANCH 1 7 BRANCH 1 21 ATOM 21 N LIG 1 0.009 0.905 -0.841 0.00 0.00 -0.108 NA ATOM 22 H LIG 1 -0.116 0.378 -1.721 0.00 0.00 +0.172 HD BRANCH 21 23 ATOM 23 N LIG 1 -1.357 1.276 -0.246 0.00 0.00 -0.228 N ATOM 24 H LIG 1 -1.340 1.522 0.747 0.00 0.00 +0.171 HD ATOM 25 C LIG 1 -2.440 0.599 -0.779 0.00 0.00 +0.262 C ATOM 26 O LIG 1 -2.346 -0.026 -1.834 0.00 0.00 -0.269 OA BRANCH 25 27 ATOM 27 C LIG 1 -3.723 0.639 -0.028 0.00 0.00 +0.075 A ATOM 28 C LIG 1 -3.853 1.283 1.201 0.00 0.00 +0.154 A ATOM 29 F LIG 1 -2.800 1.900 1.761 0.00 0.00 -0.203 F ATOM 30 C LIG 1 -5.080 1.290 1.865 0.00 0.00 +0.077 A ATOM 31 CL LIG 1 -5.244 2.090 3.383 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -6.191 0.654 1.310 0.00 0.00 +0.033 A ATOM 33 C LIG 1 -6.085 -0.002 0.077 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -4.843 -0.000 -0.583 0.00 0.00 +0.026 A BRANCH 33 35 ATOM 35 C LIG 1 -7.218 -0.676 -0.538 0.00 0.00 +0.089 A ATOM 36 N LIG 1 -7.171 -1.205 -1.809 0.00 0.00 -0.236 NA ATOM 37 C LIG 1 -8.356 -1.731 -2.021 0.00 0.00 +0.199 A ATOM 38 N LIG 1 -9.169 -1.564 -0.940 0.00 0.00 -0.339 N ATOM 39 C LIG 1 -10.531 -2.021 -0.835 0.00 0.00 +0.150 C ATOM 40 C LIG 1 -8.462 -0.892 0.019 0.00 0.00 +0.115 A ENDBRANCH 33 35 ENDBRANCH 25 27 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 9