REMARK Name = BDB045073 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.975 0.992 -0.784 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -2.806 0.320 -0.517 0.00 0.00 +0.067 A ATOM 3 N LIG 1 -2.607 -0.764 0.259 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -3.392 -1.217 0.730 0.00 0.00 +0.152 HD ATOM 5 C LIG 1 -1.373 -1.408 0.326 0.00 0.00 +0.016 C ATOM 6 C LIG 1 -1.340 -2.703 1.104 0.00 0.00 +0.051 C ATOM 7 C LIG 1 -0.180 -3.604 0.697 0.00 0.00 +0.014 C ATOM 8 C LIG 1 1.124 -2.829 0.664 0.00 0.00 +0.080 C ATOM 9 C LIG 1 1.013 -1.635 -0.256 0.00 0.00 +0.162 C ATOM 10 O LIG 1 1.984 -1.251 -0.908 0.00 0.00 -0.292 OA ATOM 11 C LIG 1 -0.286 -0.904 -0.310 0.00 0.00 +0.027 C ATOM 12 C LIG 1 -0.316 0.407 -1.103 0.00 0.00 +0.123 C ATOM 13 C LIG 1 -1.735 0.921 -1.215 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.279 1.968 -1.930 0.00 0.00 +0.089 A ATOM 15 N LIG 1 -3.625 2.007 -1.656 0.00 0.00 -0.354 N ATOM 16 H LIG 1 -4.284 2.676 -2.036 0.00 0.00 +0.166 HD ENDROOT BRANCH 12 17 ATOM 17 C LIG 1 0.578 1.465 -0.516 0.00 0.00 +0.118 A ATOM 18 O LIG 1 1.775 1.655 -1.139 0.00 0.00 -0.452 OA ATOM 19 C LIG 1 2.471 2.590 -0.431 0.00 0.00 +0.169 A ATOM 20 C LIG 1 1.697 3.035 0.622 0.00 0.00 +0.057 A ATOM 21 C LIG 1 0.484 2.305 0.576 0.00 0.00 +0.047 A BRANCH 19 22 ATOM 22 S LIG 1 4.084 3.063 -0.876 0.00 0.00 -0.014 S BRANCH 22 23 ATOM 23 C LIG 1 4.919 1.609 -0.441 0.00 0.00 +0.175 A ATOM 24 N LIG 1 4.403 0.357 -0.645 0.00 0.00 -0.333 N ATOM 25 H LIG 1 3.484 0.137 -1.016 0.00 0.00 +0.168 HD ATOM 26 C LIG 1 5.339 -0.554 -0.221 0.00 0.00 +0.067 A ATOM 27 C LIG 1 6.403 0.226 0.222 0.00 0.00 +0.093 A ATOM 28 C LIG 1 7.549 -0.399 0.731 0.00 0.00 +0.068 A ATOM 29 C LIG 1 7.566 -1.793 0.769 0.00 0.00 +0.126 A ATOM 30 C LIG 1 6.492 -2.559 0.321 0.00 0.00 +0.040 A ATOM 31 F LIG 1 8.650 -2.416 1.253 0.00 0.00 -0.205 F ATOM 32 C LIG 1 5.341 -1.951 -0.190 0.00 0.00 +0.030 A ATOM 33 N LIG 1 6.128 1.563 0.072 0.00 0.00 -0.222 NA ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 12 17 BRANCH 1 34 ATOM 34 C LIG 1 -5.305 0.736 -0.299 0.00 0.00 +0.357 C ATOM 35 O LIG 1 -5.619 -0.169 0.463 0.00 0.00 -0.243 OA BRANCH 34 36 ATOM 36 O LIG 1 -6.163 1.661 -0.818 0.00 0.00 -0.460 OA BRANCH 36 38 ATOM 37 C LIG 1 -7.775 2.257 0.888 0.00 0.00 +0.048 C ATOM 38 C LIG 1 -7.535 1.525 -0.419 0.00 0.00 +0.229 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 1 34 TORSDOF 6