REMARK Name = BDB039062 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.095 2.443 -0.889 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.406 1.309 -0.497 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.964 1.436 -0.312 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.231 0.128 -0.156 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.911 -1.111 -0.124 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.203 -2.314 0.009 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.812 -2.332 0.142 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.150 -1.099 0.126 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.183 -0.740 0.218 0.00 0.00 -0.321 N ATOM 10 C LIG 1 -0.254 0.643 0.190 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.952 1.154 0.026 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.409 -1.143 -0.296 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.828 0.104 -0.014 0.00 0.00 +0.094 A ATOM 14 C LIG 1 6.054 0.170 0.139 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.557 3.491 -1.228 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.468 1.523 0.355 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -1.996 1.535 1.796 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -3.165 2.507 1.954 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -4.280 2.231 0.937 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -3.734 2.254 -0.494 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -2.578 1.269 -0.669 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -5.404 3.234 1.086 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -5.403 4.251 1.758 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -6.498 2.884 0.382 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -7.136 3.606 0.564 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 8.190 3.418 -1.270 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.446 2.271 -0.859 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.263 -1.693 0.403 0.00 0.00 +0.204 C BRANCH 28 29 ATOM 29 C LIG 1 -1.691 -2.407 -0.885 0.00 0.00 +0.291 C ATOM 30 F LIG 1 -0.664 -3.183 -1.337 0.00 0.00 -0.198 F ATOM 31 F LIG 1 -1.909 -1.483 -1.864 0.00 0.00 -0.198 F BRANCH 29 32 ATOM 32 C LIG 1 -2.929 -3.244 -0.618 0.00 0.00 +0.022 A ATOM 33 C LIG 1 -2.812 -4.535 -0.077 0.00 0.00 +0.009 A ATOM 34 C LIG 1 -3.951 -5.293 0.198 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.216 -4.771 -0.065 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.346 -3.495 -0.608 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.209 -2.734 -0.885 0.00 0.00 +0.009 A ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 7