REMARK Name = BDB041329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.537 -0.898 0.137 0.00 0.00 +0.215 A ATOM 2 N LIG 1 -1.561 -1.809 0.294 0.00 0.00 -0.221 NA ATOM 3 C LIG 1 -0.311 -1.410 -0.041 0.00 0.00 +0.126 A ATOM 4 C LIG 1 0.035 -0.143 -0.535 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.011 0.798 -0.663 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -0.694 2.095 -1.119 0.00 0.00 +0.026 A ATOM 7 C LIG 1 0.633 2.369 -1.429 0.00 0.00 +0.123 A ATOM 8 N LIG 1 1.645 1.481 -1.318 0.00 0.00 -0.239 NA ATOM 9 C LIG 1 1.353 0.235 -0.892 0.00 0.00 +0.128 A ATOM 10 C LIG 1 -2.319 0.388 -0.327 0.00 0.00 +0.076 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.686 3.155 -1.266 0.00 0.00 +0.071 A ATOM 12 N LIG 1 -2.200 3.903 -0.233 0.00 0.00 -0.266 N ATOM 13 C LIG 1 -1.887 3.802 1.174 0.00 0.00 +0.173 C ATOM 14 N LIG 1 -3.106 4.816 -0.633 0.00 0.00 -0.176 NA ATOM 15 C LIG 1 -3.167 4.663 -1.960 0.00 0.00 +0.061 A ATOM 16 C LIG 1 -4.073 5.512 -2.768 0.00 0.00 +0.067 C ATOM 17 C LIG 1 -2.295 3.646 -2.405 0.00 0.00 +0.052 A ENDBRANCH 6 11 BRANCH 9 18 ATOM 18 N LIG 1 2.398 -0.704 -0.783 0.00 0.00 -0.324 N ATOM 19 H LIG 1 2.162 -1.518 -1.345 0.00 0.00 +0.148 HD BRANCH 18 20 ATOM 20 C LIG 1 3.713 -0.197 -1.172 0.00 0.00 +0.141 C BRANCH 20 21 ATOM 21 C LIG 1 4.736 -1.272 -0.931 0.00 0.00 +0.012 A ATOM 22 C LIG 1 5.154 -1.625 0.348 0.00 0.00 +0.005 A ATOM 23 C LIG 1 4.789 -1.047 1.664 0.00 0.00 +0.080 C ATOM 24 C LIG 1 5.385 -2.119 2.577 0.00 0.00 +0.234 C ATOM 25 O LIG 1 6.423 -2.828 1.861 0.00 0.00 -0.491 OA ATOM 26 C LIG 1 6.108 -2.616 0.544 0.00 0.00 +0.124 A ATOM 27 C LIG 1 6.686 -3.299 -0.507 0.00 0.00 +0.049 A ATOM 28 C LIG 1 6.270 -2.975 -1.798 0.00 0.00 +0.042 A ATOM 29 C LIG 1 5.305 -1.977 -1.999 0.00 0.00 +0.129 A ATOM 30 F LIG 1 4.929 -1.700 -3.256 0.00 0.00 -0.205 F ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 9 18 BRANCH 1 31 ATOM 31 O LIG 1 -3.841 -1.223 0.447 0.00 0.00 -0.474 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.990 -2.553 0.956 0.00 0.00 +0.258 C BRANCH 32 33 ATOM 33 C LIG 1 -5.467 -2.796 1.275 0.00 0.00 +0.200 C BRANCH 33 35 ATOM 34 C LIG 1 -5.529 -2.333 3.615 0.00 0.00 +0.194 C ATOM 35 O LIG 1 -5.971 -1.956 2.319 0.00 0.00 -0.380 OA ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 8