REMARK Name = BDB041791 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.365 -1.827 -0.701 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.514 -2.635 0.081 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.341 -2.197 0.683 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.704 -3.377 1.145 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -1.413 -4.463 0.819 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 0.582 -3.568 1.865 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -1.023 -0.738 0.696 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -1.483 -0.127 -0.640 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -2.621 -3.983 0.427 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -2.955 -0.499 -0.951 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -3.695 0.325 -1.499 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.446 -0.522 1.002 0.00 0.00 -0.036 A ATOM 13 C LIG 1 1.459 -0.793 0.064 0.00 0.00 +0.027 A ATOM 14 C LIG 1 2.793 -0.454 0.315 0.00 0.00 +0.034 A ATOM 15 C LIG 1 3.136 0.089 1.553 0.00 0.00 +0.023 A ATOM 16 C LIG 1 2.151 0.333 2.510 0.00 0.00 +0.002 A ATOM 17 C LIG 1 0.816 0.040 2.234 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 3.727 -0.728 -0.699 0.00 0.00 -0.282 N ATOM 19 H LIG 1 3.478 -1.450 -1.363 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 4.984 -0.242 -0.911 0.00 0.00 +0.245 C ATOM 21 O LIG 1 5.779 -0.868 -1.612 0.00 0.00 -0.270 OA BRANCH 20 22 ATOM 22 C LIG 1 5.343 1.091 -0.406 0.00 0.00 +0.026 C ATOM 23 C LIG 1 4.514 2.312 -0.605 0.00 0.00 +0.124 C ATOM 24 N LIG 1 5.210 3.338 0.207 0.00 0.00 -0.297 NA ATOM 25 C LIG 1 5.130 4.663 -0.385 0.00 0.00 +0.105 C ATOM 26 C LIG 1 6.598 2.869 0.380 0.00 0.00 +0.112 C ATOM 27 C LIG 1 6.529 1.404 0.125 0.00 0.00 -0.002 C ENDBRANCH 20 22 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 28 ATOM 28 C LIG 1 -3.752 -4.825 0.583 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -3.608 -6.210 0.416 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -4.706 -7.053 0.594 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -5.940 -6.522 0.967 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -6.075 -5.151 1.179 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -4.979 -4.303 1.000 0.00 0.00 +0.028 A ENDBRANCH 9 28 BRANCH 8 34 ATOM 34 N LIG 1 -1.337 1.331 -0.663 0.00 0.00 -0.297 N ATOM 35 H LIG 1 -2.106 1.911 -0.333 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -0.343 1.973 -1.383 0.00 0.00 +0.282 C ATOM 37 O LIG 1 0.524 1.373 -2.009 0.00 0.00 -0.267 OA BRANCH 36 38 ATOM 38 C LIG 1 -0.409 3.482 -1.339 0.00 0.00 +0.216 A ATOM 39 N LIG 1 0.571 4.173 -1.954 0.00 0.00 -0.219 NA ATOM 40 C LIG 1 0.495 5.526 -1.889 0.00 0.00 +0.147 A ATOM 41 C LIG 1 -0.533 6.165 -1.211 0.00 0.00 +0.052 A ATOM 42 C LIG 1 -1.480 5.362 -0.616 0.00 0.00 +0.115 A ATOM 43 N LIG 1 -1.447 4.020 -0.657 0.00 0.00 -0.232 NA BRANCH 40 44 ATOM 44 C LIG 1 1.586 6.366 -2.536 0.00 0.00 +0.434 C ATOM 45 F LIG 1 2.289 5.723 -3.508 0.00 0.00 -0.164 F ATOM 46 F LIG 1 1.093 7.497 -3.123 0.00 0.00 -0.164 F ATOM 47 F LIG 1 2.508 6.803 -1.629 0.00 0.00 -0.164 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 8 34 BRANCH 1 49 ATOM 48 C LIG 1 -5.848 -1.716 -1.093 0.00 0.00 +0.025 C ATOM 49 C LIG 1 -4.500 -2.304 -1.498 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 8