REMARK Name = BDB052026 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.922 0.361 -0.788 0.00 0.00 +0.235 A ATOM 2 O LIG 1 1.429 1.639 -0.774 0.00 0.00 -0.436 OA ATOM 3 C LIG 1 0.088 1.490 -0.525 0.00 0.00 +0.163 A ATOM 4 C LIG 1 -0.150 0.137 -0.365 0.00 0.00 +0.117 A ATOM 5 N LIG 1 1.012 -0.571 -0.584 0.00 0.00 -0.210 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -0.691 2.719 -0.534 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -0.198 3.882 0.070 0.00 0.00 +0.015 A ATOM 8 C LIG 1 -0.945 5.069 0.068 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -2.196 5.109 -0.547 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -2.684 3.955 -1.165 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -1.942 2.770 -1.158 0.00 0.00 +0.015 A BRANCH 9 12 ATOM 12 O LIG 1 -3.026 6.188 -0.632 0.00 0.00 -0.406 OA BRANCH 12 13 ATOM 13 C LIG 1 -2.697 7.335 0.134 0.00 0.00 +0.575 C ATOM 14 F LIG 1 -1.542 7.893 -0.285 0.00 0.00 -0.133 F ATOM 15 F LIG 1 -3.682 8.249 -0.012 0.00 0.00 -0.133 F ATOM 16 F LIG 1 -2.599 7.030 1.445 0.00 0.00 -0.133 F ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 17 ATOM 17 C LIG 1 -1.403 -0.515 -0.028 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -2.288 0.034 0.914 0.00 0.00 +0.011 A ATOM 19 C LIG 1 -3.481 -0.622 1.233 0.00 0.00 +0.014 A ATOM 20 C LIG 1 -3.797 -1.832 0.607 0.00 0.00 +0.037 A ATOM 21 C LIG 1 -2.903 -2.412 -0.296 0.00 0.00 +0.014 A ATOM 22 C LIG 1 -1.711 -1.753 -0.611 0.00 0.00 +0.011 A BRANCH 20 23 ATOM 23 C LIG 1 -5.044 -2.553 0.947 0.00 0.00 +0.247 C ATOM 24 N LIG 1 -6.263 -1.890 0.801 0.00 0.00 -0.298 N ATOM 25 C LIG 1 -6.443 -0.653 0.034 0.00 0.00 +0.108 C ATOM 26 C LIG 1 -7.799 -0.607 -0.665 0.00 0.00 +0.019 C ATOM 27 C LIG 1 -8.961 -0.758 0.318 0.00 0.00 +0.003 C ATOM 28 C LIG 1 -8.603 -1.603 1.541 0.00 0.00 +0.019 C ATOM 29 C LIG 1 -7.470 -2.579 1.251 0.00 0.00 +0.108 C ATOM 30 O LIG 1 -4.945 -3.709 1.350 0.00 0.00 -0.270 OA ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 1 31 ATOM 31 C LIG 1 3.379 0.214 -1.065 0.00 0.00 +0.324 C BRANCH 31 32 ATOM 32 O LIG 1 3.950 -0.490 0.038 0.00 0.00 -0.483 OA BRANCH 32 38 ATOM 33 C LIG 1 8.478 -0.303 -2.020 0.00 0.00 +0.047 C ATOM 34 C LIG 1 7.490 -0.878 -1.041 0.00 0.00 -0.005 A ATOM 35 C LIG 1 7.872 -1.893 -0.145 0.00 0.00 +0.124 A ATOM 36 C LIG 1 6.953 -2.379 0.785 0.00 0.00 +0.049 A ATOM 37 C LIG 1 5.649 -1.881 0.803 0.00 0.00 +0.049 A ATOM 38 C LIG 1 5.248 -0.895 -0.098 0.00 0.00 +0.122 A ATOM 39 C LIG 1 6.172 -0.388 -1.012 0.00 0.00 +0.052 A BRANCH 35 40 ATOM 40 O LIG 1 9.183 -2.293 -0.205 0.00 0.00 -0.481 OA BRANCH 40 41 ATOM 41 C LIG 1 9.457 -3.652 0.148 0.00 0.00 +0.349 C BRANCH 41 42 ATOM 42 C LIG 1 9.984 -3.758 1.570 0.00 0.00 +0.343 C ATOM 43 O LIG 1 10.150 -4.814 2.163 0.00 0.00 -0.247 OA BRANCH 42 44 ATOM 44 O LIG 1 10.277 -2.556 2.125 0.00 0.00 -0.478 OA ATOM 45 H LIG 1 10.059 -1.830 1.499 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 35 40 ENDBRANCH 32 38 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 12