REMARK Name = BDB041825 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.527 0.924 1.839 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -4.255 1.971 0.967 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -5.551 1.433 0.293 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -6.545 2.153 0.162 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -5.495 0.134 -0.261 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -4.419 -0.682 0.122 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -4.040 -1.940 -0.349 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -3.252 -2.570 0.571 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.882 -1.601 1.409 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -3.537 -0.388 1.142 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 0.190 1.834 1.317 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -1.125 1.419 1.057 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -2.069 1.292 2.094 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.661 1.577 3.407 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.354 1.981 3.676 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.565 2.114 2.638 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 1.179 1.991 0.193 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 3.179 0.922 -0.717 0.00 0.00 +0.241 C ATOM 19 N LIG 1 2.255 1.035 0.288 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.405 0.546 1.159 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 3.145 1.567 -1.758 0.00 0.00 -0.271 OA BRANCH 18 24 ATOM 22 C LIG 1 2.817 -2.005 0.117 0.00 0.00 +0.035 C ATOM 23 C LIG 1 4.112 -1.264 0.008 0.00 0.00 -0.020 C ATOM 24 C LIG 1 4.316 0.006 -0.399 0.00 0.00 +0.024 C BRANCH 24 25 ATOM 25 C LIG 1 5.665 0.671 -0.599 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 6.843 -0.223 -0.643 0.00 0.00 -0.296 NA ATOM 27 C LIG 1 8.101 0.543 -0.483 0.00 0.00 +0.100 C ATOM 28 C LIG 1 8.820 0.891 -1.807 0.00 0.00 +0.100 C ATOM 29 N LIG 1 9.168 -0.281 -2.644 0.00 0.00 -0.293 NA ATOM 30 C LIG 1 8.291 -1.430 -2.319 0.00 0.00 +0.100 C ATOM 31 C LIG 1 6.866 -0.991 -1.915 0.00 0.00 +0.100 C BRANCH 29 32 ATOM 32 C LIG 1 10.579 -0.662 -2.425 0.00 0.00 +0.108 C ATOM 33 C LIG 1 11.521 0.284 -3.195 0.00 0.00 +0.181 C ATOM 34 O LIG 1 12.193 -0.852 -3.812 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 11.055 -1.691 -3.469 0.00 0.00 +0.181 C ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 36 ATOM 36 C LIG 1 -4.207 -2.529 -1.631 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -4.404 -1.736 -2.770 0.00 0.00 +0.028 A ATOM 38 C LIG 1 -4.542 -2.336 -4.024 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -4.471 -3.723 -4.149 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -4.244 -4.514 -3.024 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -4.099 -3.921 -1.768 0.00 0.00 +0.028 A ENDBRANCH 7 36 BRANCH 2 42 ATOM 42 N LIG 1 -4.397 3.292 1.604 0.00 0.00 -0.297 N ATOM 43 H LIG 1 -3.662 3.961 1.410 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 -5.199 3.742 2.633 0.00 0.00 +0.282 C ATOM 45 O LIG 1 -4.964 4.873 3.067 0.00 0.00 -0.267 OA BRANCH 44 46 ATOM 46 C LIG 1 -6.333 2.929 3.208 0.00 0.00 +0.216 A ATOM 47 N LIG 1 -6.231 1.584 3.200 0.00 0.00 -0.219 NA ATOM 48 C LIG 1 -7.241 0.892 3.795 0.00 0.00 +0.147 A ATOM 49 C LIG 1 -8.326 1.530 4.375 0.00 0.00 +0.052 A ATOM 50 C LIG 1 -8.323 2.903 4.338 0.00 0.00 +0.115 A ATOM 51 N LIG 1 -7.340 3.622 3.776 0.00 0.00 -0.232 NA BRANCH 48 52 ATOM 52 C LIG 1 -7.172 -0.625 3.857 0.00 0.00 +0.434 C ATOM 53 F LIG 1 -8.298 -1.223 3.372 0.00 0.00 -0.164 F ATOM 54 F LIG 1 -7.033 -1.084 5.133 0.00 0.00 -0.164 F ATOM 55 F LIG 1 -6.133 -1.156 3.154 0.00 0.00 -0.164 F ENDBRANCH 48 52 ENDBRANCH 44 46 ENDBRANCH 2 42 BRANCH 5 56 ATOM 56 C LIG 1 -6.732 -0.372 -0.869 0.00 0.00 +0.112 C ATOM 57 C LIG 1 -7.733 -0.852 0.174 0.00 0.00 +0.025 C ENDBRANCH 5 56 TORSDOF 12