REMARK Name = BDB040703 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.219 -1.224 0.071 0.00 0.00 +0.111 C ATOM 2 C LIG 1 -1.469 -1.739 0.810 0.00 0.00 +0.129 C ATOM 3 N LIG 1 -2.246 -1.163 -0.251 0.00 0.00 -0.326 N ATOM 4 C LIG 1 -1.196 -0.253 -0.622 0.00 0.00 +0.129 C ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.633 -0.919 -0.265 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -4.503 -1.658 0.543 0.00 0.00 +0.062 A ATOM 7 C LIG 1 -5.877 -1.418 0.514 0.00 0.00 +0.132 A ATOM 8 F LIG 1 -6.669 -2.141 1.320 0.00 0.00 -0.205 F ATOM 9 C LIG 1 -6.435 -0.450 -0.318 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -5.561 0.275 -1.129 0.00 0.00 +0.132 A ATOM 11 F LIG 1 -6.044 1.222 -1.946 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -4.185 0.048 -1.112 0.00 0.00 +0.062 A BRANCH 9 13 ATOM 13 C LIG 1 -7.928 -0.210 -0.337 0.00 0.00 +0.111 C ATOM 14 C LIG 1 -8.530 -0.396 -1.729 0.00 0.00 +0.227 C ATOM 15 O LIG 1 -8.127 -1.232 -2.535 0.00 0.00 -0.275 OA ATOM 16 N LIG 1 -9.629 0.375 -2.027 0.00 0.00 -0.256 N ATOM 17 H LIG 1 -10.034 0.224 -2.941 0.00 0.00 +0.157 HD ATOM 18 C LIG 1 -10.330 1.206 -1.191 0.00 0.00 +0.219 C ATOM 19 O LIG 1 -11.385 1.723 -1.548 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 -9.780 1.377 0.203 0.00 0.00 +0.097 C ATOM 21 C LIG 1 -8.273 1.174 0.224 0.00 0.00 +0.027 C ENDBRANCH 9 13 ENDBRANCH 3 5 BRANCH 1 23 ATOM 22 C LIG 1 1.725 0.281 0.461 0.00 0.00 +0.401 C ATOM 23 N LIG 1 0.805 -0.607 0.931 0.00 0.00 -0.275 N ATOM 24 H LIG 1 0.921 -0.863 1.903 0.00 0.00 +0.152 HD ATOM 25 O LIG 1 1.788 0.695 -0.686 0.00 0.00 -0.226 OA BRANCH 22 26 ATOM 26 O LIG 1 2.560 0.635 1.467 0.00 0.00 -0.444 OA BRANCH 26 32 ATOM 27 C LIG 1 7.403 -2.099 1.327 0.00 0.00 +0.140 C ATOM 28 N LIG 1 7.039 -0.746 0.920 0.00 0.00 -0.258 N ATOM 29 C LIG 1 6.370 0.040 1.863 0.00 0.00 +0.309 C ATOM 30 N LIG 1 5.610 1.084 1.369 0.00 0.00 -0.278 N ATOM 31 C LIG 1 4.653 1.854 2.162 0.00 0.00 +0.155 C ATOM 32 C LIG 1 3.600 1.568 1.084 0.00 0.00 +0.213 C ATOM 33 C LIG 1 4.734 1.030 0.195 0.00 0.00 +0.155 C ATOM 34 O LIG 1 6.380 -0.211 3.069 0.00 0.00 -0.252 OA BRANCH 28 35 ATOM 35 C LIG 1 7.608 -0.253 -0.303 0.00 0.00 +0.037 A ATOM 36 C LIG 1 7.956 1.098 -0.456 0.00 0.00 +0.023 A ATOM 37 C LIG 1 8.529 1.568 -1.642 0.00 0.00 +0.002 A ATOM 38 C LIG 1 8.775 0.691 -2.694 0.00 0.00 +0.000 A ATOM 39 C LIG 1 8.456 -0.656 -2.555 0.00 0.00 +0.002 A ATOM 40 C LIG 1 7.885 -1.125 -1.367 0.00 0.00 +0.023 A ENDBRANCH 28 35 ENDBRANCH 26 32 ENDBRANCH 22 26 ENDBRANCH 1 23 TORSDOF 6