REMARK Name = BDB050528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.010 -3.888 0.989 0.00 0.00 +0.133 C ATOM 2 N LIG 1 -1.172 -2.755 1.887 0.00 0.00 -0.292 N ATOM 3 C LIG 1 -2.301 -1.947 1.811 0.00 0.00 +0.305 C ATOM 4 N LIG 1 -2.702 -1.563 0.539 0.00 0.00 -0.281 N ATOM 5 C LIG 1 -1.698 -1.167 -0.474 0.00 0.00 +0.149 C ATOM 6 C LIG 1 -1.696 0.321 -0.612 0.00 0.00 +0.033 A ATOM 7 C LIG 1 -0.801 1.192 -1.282 0.00 0.00 +0.152 A ATOM 8 N LIG 1 -1.265 2.447 -1.264 0.00 0.00 -0.155 NA ATOM 9 N LIG 1 -2.371 2.412 -0.491 0.00 0.00 -0.263 N ATOM 10 C LIG 1 -2.696 1.141 -0.119 0.00 0.00 +0.048 A ATOM 11 C LIG 1 -3.858 0.652 0.676 0.00 0.00 +0.074 C ATOM 12 C LIG 1 -3.998 -0.870 0.434 0.00 0.00 +0.116 C ATOM 13 O LIG 1 -2.918 -1.598 2.818 0.00 0.00 -0.252 OA ATOM 14 C LIG 1 -0.584 -2.919 3.204 0.00 0.00 +0.133 C ENDROOT BRANCH 7 15 ATOM 15 N LIG 1 0.323 0.777 -1.938 0.00 0.00 -0.283 N ATOM 16 C LIG 1 1.474 0.175 -1.347 0.00 0.00 +0.039 A ATOM 17 C LIG 1 2.551 -0.262 -2.143 0.00 0.00 -0.025 A ATOM 18 C LIG 1 3.675 -0.865 -1.549 0.00 0.00 +0.014 A ATOM 19 C LIG 1 3.760 -1.047 -0.162 0.00 0.00 -0.006 A ATOM 20 C LIG 1 2.702 -0.614 0.651 0.00 0.00 +0.027 A ATOM 21 C LIG 1 2.575 -0.031 -3.632 0.00 0.00 +0.038 C ATOM 22 C LIG 1 1.231 0.427 -4.173 0.00 0.00 +0.024 C ATOM 23 C LIG 1 1.584 -0.003 0.045 0.00 0.00 +0.033 A ATOM 24 C LIG 1 0.610 1.436 -3.219 0.00 0.00 +0.113 C BRANCH 19 25 ATOM 25 C LIG 1 4.952 -1.665 0.381 0.00 0.00 +0.020 A ATOM 26 C LIG 1 5.404 -2.921 0.031 0.00 0.00 +0.116 A ATOM 27 N LIG 1 6.548 -3.123 0.746 0.00 0.00 -0.274 N ATOM 28 C LIG 1 7.397 -4.290 0.719 0.00 0.00 +0.172 C ATOM 29 N LIG 1 6.871 -2.090 1.545 0.00 0.00 -0.179 NA ATOM 30 C LIG 1 5.907 -1.195 1.309 0.00 0.00 +0.142 A ENDBRANCH 19 25 BRANCH 20 31 ATOM 31 C LIG 1 2.730 -0.764 2.150 0.00 0.00 +0.372 C ATOM 32 F LIG 1 3.579 0.120 2.745 0.00 0.00 -0.204 F ATOM 33 F LIG 1 1.516 -0.553 2.738 0.00 0.00 -0.204 F ENDBRANCH 20 31 ENDBRANCH 7 15 BRANCH 9 34 ATOM 34 C LIG 1 -3.064 3.670 -0.234 0.00 0.00 +0.112 C ATOM 35 C LIG 1 -4.373 3.780 -1.016 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -5.033 5.135 -0.775 0.00 0.00 +0.162 C ATOM 37 O LIG 1 -4.757 5.690 0.510 0.00 0.00 -0.380 OA ATOM 38 C LIG 1 -4.554 4.708 1.520 0.00 0.00 +0.162 C ATOM 39 C LIG 1 -3.247 3.973 1.260 0.00 0.00 +0.055 C ENDBRANCH 9 34 TORSDOF 4