REMARK Name = BDB025998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.500 -0.856 -0.672 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.859 0.374 -0.378 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.536 0.450 -0.277 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.344 -0.687 -0.462 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.690 -1.892 -0.758 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.400 -3.018 -0.931 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.699 -1.983 -0.864 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -3.729 -3.558 0.924 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.512 -2.246 0.746 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.537 -2.254 -0.321 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -6.297 -3.487 -0.444 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.064 -1.733 -1.616 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.533 -1.686 -1.793 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -2.908 -0.900 -0.713 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -3.537 -1.037 0.629 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 2.808 -0.605 -0.350 0.00 0.00 +0.021 A ATOM 17 C LIG 1 3.682 -1.253 -1.199 0.00 0.00 +0.124 A ATOM 18 N LIG 1 5.031 -1.186 -1.120 0.00 0.00 -0.222 NA ATOM 19 C LIG 1 5.566 -0.439 -0.142 0.00 0.00 +0.218 A ATOM 20 N LIG 1 4.805 0.232 0.737 0.00 0.00 -0.222 NA ATOM 21 C LIG 1 3.461 0.135 0.615 0.00 0.00 +0.124 A BRANCH 19 22 ATOM 22 N LIG 1 6.955 -0.328 -0.058 0.00 0.00 -0.295 N ATOM 23 C LIG 1 7.442 0.045 1.279 0.00 0.00 +0.136 C ATOM 24 C LIG 1 8.967 0.227 1.252 0.00 0.00 +0.179 C ATOM 25 O LIG 1 9.631 -0.942 0.744 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 9.193 -1.205 -0.599 0.00 0.00 +0.179 C ATOM 27 C LIG 1 7.679 -1.456 -0.662 0.00 0.00 +0.136 C ENDBRANCH 19 22 ENDBRANCH 4 16 BRANCH 2 28 ATOM 28 N LIG 1 -1.710 1.491 -0.243 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.684 1.260 -0.428 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.391 2.760 0.167 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -0.303 3.171 0.553 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.568 3.677 0.184 0.00 0.00 +0.062 A ATOM 33 C LIG 1 -3.008 4.335 1.410 0.00 0.00 +0.036 A ATOM 34 C LIG 1 -4.056 5.181 1.369 0.00 0.00 +0.080 A ATOM 35 C LIG 1 -4.758 5.450 0.089 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -5.710 6.216 0.032 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -4.269 4.787 -1.011 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -4.743 4.984 -1.885 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -3.198 3.928 -0.976 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -2.282 4.014 2.685 0.00 0.00 +0.372 C ATOM 41 F LIG 1 -2.373 2.683 2.960 0.00 0.00 -0.204 F ATOM 42 F LIG 1 -2.848 4.646 3.752 0.00 0.00 -0.204 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 6