REMARK Name = BDB064147 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.464 3.025 0.433 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -0.072 2.088 1.504 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.858 1.207 2.218 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -0.369 0.531 3.132 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 1.304 2.340 1.925 0.00 0.00 +0.140 C ATOM 6 C LIG 1 1.512 3.814 1.599 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.718 4.008 0.317 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.035 1.269 -1.222 0.00 0.00 -0.310 N ATOM 9 H LIG 1 0.136 0.648 -0.425 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.687 2.412 -0.962 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -1.337 3.009 -1.819 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 -0.118 0.605 -2.502 0.00 0.00 +0.142 C BRANCH 12 17 ATOM 13 C LIG 1 2.962 -2.388 -3.083 0.00 0.00 +0.028 A ATOM 14 C LIG 1 3.289 -1.038 -2.898 0.00 0.00 +0.132 A ATOM 15 F LIG 1 4.572 -0.644 -2.889 0.00 0.00 -0.205 F ATOM 16 C LIG 1 2.304 -0.069 -2.710 0.00 0.00 +0.047 A ATOM 17 C LIG 1 0.950 -0.432 -2.699 0.00 0.00 +0.008 A ATOM 18 C LIG 1 0.624 -1.776 -2.889 0.00 0.00 +0.129 A ATOM 19 F LIG 1 -0.658 -2.162 -2.894 0.00 0.00 -0.205 F ATOM 20 C LIG 1 1.609 -2.747 -3.078 0.00 0.00 +0.050 A BRANCH 13 23 ATOM 21 C LIG 1 5.302 -2.492 -5.326 0.00 0.00 +0.067 C ATOM 22 C LIG 1 5.026 -3.458 -4.230 0.00 0.00 +0.053 A ATOM 23 C LIG 1 4.007 -3.393 -3.288 0.00 0.00 +0.045 A ATOM 24 S LIG 1 4.111 -4.753 -2.236 0.00 0.00 -0.075 S ATOM 25 C LIG 1 5.479 -5.303 -3.104 0.00 0.00 +0.156 A ATOM 26 N LIG 1 5.862 -4.561 -4.118 0.00 0.00 -0.252 NA ENDBRANCH 13 23 ENDBRANCH 12 17 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 27 ATOM 27 O LIG 1 0.975 4.648 2.624 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 0.147 4.246 2.944 0.00 0.00 +0.210 HD ENDBRANCH 6 27 BRANCH 3 29 ATOM 29 C LIG 1 -2.355 1.024 1.847 0.00 0.00 +0.164 C BRANCH 29 30 ATOM 30 C LIG 1 -3.351 1.773 2.795 0.00 0.00 -0.011 C ATOM 31 C LIG 1 -4.800 1.443 2.369 0.00 0.00 +0.013 C ATOM 32 C LIG 1 -3.178 3.299 2.691 0.00 0.00 +0.013 C ATOM 33 C LIG 1 -3.184 1.381 4.277 0.00 0.00 +0.013 C ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 N LIG 1 -2.564 -0.432 1.901 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -2.554 -0.851 2.823 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -2.124 -1.233 0.870 0.00 0.00 +0.234 C ATOM 37 O LIG 1 -1.719 -0.796 -0.199 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 -2.095 -2.697 1.155 0.00 0.00 +0.133 C ATOM 39 C LIG 1 -1.214 -3.213 2.287 0.00 0.00 +0.033 C ATOM 40 C LIG 1 -0.798 -3.445 0.866 0.00 0.00 +0.033 C BRANCH 38 41 ATOM 41 C LIG 1 -3.331 -3.389 0.898 0.00 0.00 +0.079 C ATOM 42 N LIG 1 -4.318 -3.970 0.711 0.00 0.00 -0.195 NA ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 29 34 ENDBRANCH 3 29 TORSDOF 10