REMARK Name = BDB041855 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.368 -0.322 1.507 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.087 -0.089 0.162 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.037 -1.286 -0.103 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.233 -1.093 -0.345 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.448 -2.571 -0.085 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.252 -2.681 0.652 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -1.384 -3.762 0.807 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.613 -3.594 1.919 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.774 -2.312 2.249 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.758 -1.682 1.471 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 0.743 1.937 1.254 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.289 1.052 0.906 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.250 0.647 1.847 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.148 1.145 3.159 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.116 2.013 3.517 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.828 2.402 2.571 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 1.780 2.342 0.238 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.056 1.678 0.903 0.00 0.00 +0.241 C ATOM 19 N LIG 1 2.881 1.409 0.254 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.735 0.491 -0.138 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.344 2.745 1.430 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 4.596 -0.619 1.503 0.00 0.00 +0.019 C ATOM 23 C LIG 1 4.998 0.527 0.927 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.393 0.799 0.433 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.496 0.745 -1.037 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 7.745 1.384 -1.511 0.00 0.00 +0.113 C ATOM 27 C LIG 1 9.008 0.545 -1.259 0.00 0.00 +0.175 C ATOM 28 O LIG 1 8.892 -0.760 -1.840 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 7.739 -1.443 -1.336 0.00 0.00 +0.175 C ATOM 30 C LIG 1 6.453 -0.632 -1.575 0.00 0.00 +0.113 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 31 ATOM 31 C LIG 1 -1.123 -4.863 -0.053 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -0.505 -6.011 0.464 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -0.227 -7.093 -0.373 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -0.541 -7.026 -1.729 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -1.120 -5.872 -2.255 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -1.404 -4.788 -1.422 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -3.877 1.144 0.146 0.00 0.00 -0.298 N ATOM 38 H LIG 1 -4.860 1.038 0.367 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -3.520 2.204 -0.670 0.00 0.00 +0.265 C ATOM 40 O LIG 1 -2.463 2.207 -1.298 0.00 0.00 -0.268 OA BRANCH 39 41 ATOM 41 C LIG 1 -4.511 3.300 -0.740 0.00 0.00 +0.147 A ATOM 42 N LIG 1 -4.397 4.295 -1.641 0.00 0.00 -0.166 NA ATOM 43 N LIG 1 -5.433 5.109 -1.396 0.00 0.00 -0.262 N ATOM 44 C LIG 1 -6.252 4.658 -0.405 0.00 0.00 +0.109 A ATOM 45 C LIG 1 -5.675 3.499 0.058 0.00 0.00 +0.054 A BRANCH 43 46 ATOM 46 C LIG 1 -5.631 6.276 -2.225 0.00 0.00 +0.256 C BRANCH 46 47 ATOM 47 C LIG 1 -5.304 7.546 -1.491 0.00 0.00 +0.409 C ATOM 48 F LIG 1 -4.029 7.596 -1.057 0.00 0.00 -0.169 F ATOM 49 F LIG 1 -6.117 7.731 -0.425 0.00 0.00 -0.169 F ATOM 50 F LIG 1 -5.490 8.612 -2.310 0.00 0.00 -0.169 F ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 51 ATOM 51 C LIG 1 -4.333 -3.712 -0.355 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -4.805 -3.787 -1.802 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 12