REMARK Name = BDB041627 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.990 0.016 0.199 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.468 -0.264 0.553 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.381 0.305 -0.571 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.268 -0.391 -1.079 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.172 1.655 -0.930 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.937 2.211 -0.563 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.493 3.530 -0.623 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.127 3.565 -0.608 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.769 2.347 -0.198 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.862 1.470 -0.113 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.286 -1.075 1.853 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.280 -0.826 0.906 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.964 -0.281 1.278 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.181 0.001 2.635 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.191 -0.253 3.586 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.038 -0.782 3.198 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.625 -1.609 1.413 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 3.472 -0.447 -0.581 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.406 -0.565 0.785 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.636 0.238 1.352 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 2.989 -1.246 -1.373 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 3.398 1.668 -1.726 0.00 0.00 +0.019 C ATOM 23 C LIG 1 4.149 0.793 -1.033 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 5.590 1.008 -0.655 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.521 0.587 -1.715 0.00 0.00 -0.297 NA ATOM 26 C LIG 1 7.918 0.837 -1.317 0.00 0.00 +0.095 C ATOM 27 C LIG 1 8.125 -0.675 -1.056 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.290 -1.070 0.403 0.00 0.00 +0.169 C ATOM 29 O LIG 1 9.692 -1.327 0.608 0.00 0.00 -0.379 OA ATOM 30 C LIG 1 10.374 -1.139 -0.643 0.00 0.00 +0.160 C ATOM 31 C LIG 1 9.325 -1.314 -1.723 0.00 0.00 +0.039 C ATOM 32 C LIG 1 6.740 -0.873 -1.705 0.00 0.00 +0.095 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 33 ATOM 33 C LIG 1 -3.220 4.749 -0.530 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -4.508 4.784 0.023 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -5.187 6.000 0.139 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -4.580 7.184 -0.275 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.288 7.160 -0.799 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -2.604 5.949 -0.918 0.00 0.00 +0.028 A ENDBRANCH 7 33 BRANCH 2 39 ATOM 39 N LIG 1 -3.757 -1.692 0.697 0.00 0.00 -0.299 N ATOM 40 H LIG 1 -3.924 -2.207 -0.159 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -4.133 -2.232 1.906 0.00 0.00 +0.245 C ATOM 42 O LIG 1 -4.062 -1.632 2.972 0.00 0.00 -0.270 OA BRANCH 41 43 ATOM 43 C LIG 1 -4.632 -3.631 1.870 0.00 0.00 +0.037 A ATOM 44 C LIG 1 -5.428 -4.103 0.817 0.00 0.00 +0.025 A ATOM 45 C LIG 1 -5.886 -5.433 0.815 0.00 0.00 +0.056 A ATOM 46 C LIG 1 -5.536 -6.275 1.882 0.00 0.00 +0.012 A ATOM 47 C LIG 1 -4.760 -5.798 2.941 0.00 0.00 +0.001 A ATOM 48 C LIG 1 -4.314 -4.477 2.938 0.00 0.00 +0.013 A BRANCH 45 49 ATOM 49 C LIG 1 -6.734 -5.933 -0.329 0.00 0.00 +0.417 C ATOM 50 F LIG 1 -7.171 -7.213 -0.167 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -6.061 -5.915 -1.514 0.00 0.00 -0.166 F ATOM 52 F LIG 1 -7.850 -5.177 -0.520 0.00 0.00 -0.166 F ENDBRANCH 45 49 ENDBRANCH 41 43 ENDBRANCH 2 39 BRANCH 5 53 ATOM 53 C LIG 1 -5.011 2.192 -2.009 0.00 0.00 +0.112 C ATOM 54 C LIG 1 -4.505 1.783 -3.386 0.00 0.00 +0.025 C ENDBRANCH 5 53 TORSDOF 11