REMARK Name = BDB037660 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.242 -2.587 0.602 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.191 -1.553 0.591 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -0.918 -0.246 0.240 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.180 0.393 0.118 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -3.171 -0.493 0.336 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 0.469 0.248 0.008 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.466 -0.719 0.686 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.554 -1.590 0.858 0.00 0.00 -0.217 N ATOM 9 C LIG 1 1.108 -2.210 0.449 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.000 -3.029 0.198 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.442 1.804 -0.242 0.00 0.00 +0.269 C ATOM 12 N LIG 1 -3.765 2.135 -0.571 0.00 0.00 -0.259 N ATOM 13 C LIG 1 -4.017 3.423 -1.243 0.00 0.00 +0.202 C ATOM 14 C LIG 1 -4.140 4.495 -0.171 0.00 0.00 +0.205 C ATOM 15 S LIG 1 -5.166 3.692 1.041 0.00 0.00 -0.012 S ATOM 16 O LIG 1 -4.638 3.972 2.359 0.00 0.00 -0.173 OA ATOM 17 O LIG 1 -6.548 3.944 0.688 0.00 0.00 -0.173 OA ATOM 18 C LIG 1 -4.721 2.010 0.535 0.00 0.00 +0.276 C ATOM 19 O LIG 1 -1.555 2.652 -0.260 0.00 0.00 -0.268 OA BRANCH 13 20 ATOM 20 C LIG 1 -3.087 3.802 -2.323 0.00 0.00 +0.087 C ATOM 21 N LIG 1 -2.394 4.126 -3.196 0.00 0.00 -0.195 NA ENDBRANCH 13 20 ENDBRANCH 4 11 BRANCH 6 22 ATOM 22 C LIG 1 0.627 0.413 -1.502 0.00 0.00 -0.037 A ATOM 23 C LIG 1 0.901 1.699 -2.011 0.00 0.00 +0.007 A ATOM 24 C LIG 1 1.062 1.915 -3.381 0.00 0.00 +0.038 A ATOM 25 C LIG 1 0.965 0.845 -4.257 0.00 0.00 +0.123 A ATOM 26 F LIG 1 1.126 1.045 -5.572 0.00 0.00 -0.205 F ATOM 27 C LIG 1 0.705 -0.435 -3.788 0.00 0.00 +0.038 A ATOM 28 C LIG 1 0.536 -0.651 -2.418 0.00 0.00 +0.007 A ENDBRANCH 6 22 BRANCH 8 29 ATOM 29 C LIG 1 -3.304 -2.454 1.702 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -2.688 -3.152 2.750 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -3.453 -3.962 3.593 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -4.830 -4.066 3.406 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.452 -3.352 2.384 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -4.695 -2.538 1.538 0.00 0.00 +0.028 A ENDBRANCH 8 29 BRANCH 7 35 ATOM 35 N LIG 1 2.860 -0.496 0.298 0.00 0.00 -0.299 N ATOM 36 H LIG 1 3.361 -1.303 -0.060 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 3.538 0.635 0.681 0.00 0.00 +0.245 C ATOM 38 O LIG 1 3.026 1.519 1.359 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 4.961 0.735 0.258 0.00 0.00 +0.037 A ATOM 40 C LIG 1 5.834 1.511 1.032 0.00 0.00 +0.025 A ATOM 41 C LIG 1 7.186 1.641 0.674 0.00 0.00 +0.056 A ATOM 42 C LIG 1 7.643 1.000 -0.488 0.00 0.00 +0.012 A ATOM 43 C LIG 1 6.772 0.240 -1.270 0.00 0.00 +0.001 A ATOM 44 C LIG 1 5.432 0.108 -0.902 0.00 0.00 +0.013 A BRANCH 41 45 ATOM 45 C LIG 1 8.116 2.491 1.505 0.00 0.00 +0.417 C ATOM 46 F LIG 1 7.838 2.438 2.837 0.00 0.00 -0.166 F ATOM 47 F LIG 1 9.423 2.124 1.385 0.00 0.00 -0.166 F ATOM 48 F LIG 1 8.064 3.806 1.160 0.00 0.00 -0.166 F ENDBRANCH 41 45 ENDBRANCH 37 39 ENDBRANCH 7 35 BRANCH 1 50 ATOM 49 C LIG 1 -0.664 -4.320 -1.130 0.00 0.00 +0.025 C ATOM 50 C LIG 1 -0.565 -3.998 0.356 0.00 0.00 +0.112 C ENDBRANCH 1 50 TORSDOF 8