REMARK Name = BDB041758 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.195 1.845 -1.123 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.902 2.109 -0.630 0.00 0.00 +0.135 A ATOM 3 C LIG 1 0.006 1.126 -0.283 0.00 0.00 +0.022 A ATOM 4 C LIG 1 1.237 1.795 -0.189 0.00 0.00 +0.141 A ATOM 5 N LIG 1 1.118 3.106 -0.400 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.372 -0.315 -0.234 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -1.897 -0.402 -0.016 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.227 3.320 -0.474 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.604 0.493 -1.069 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.498 0.030 -1.786 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.502 -0.956 0.829 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.649 -1.668 0.431 0.00 0.00 +0.009 A ATOM 13 C LIG 1 2.510 -2.257 1.371 0.00 0.00 -0.030 A ATOM 14 C LIG 1 2.217 -2.131 2.732 0.00 0.00 +0.005 A ATOM 15 C LIG 1 1.082 -1.435 3.143 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.234 -0.849 2.202 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 C LIG 1 3.755 -2.971 0.910 0.00 0.00 +0.139 C BRANCH 17 18 ATOM 18 N LIG 1 4.809 -2.021 0.629 0.00 0.00 -0.308 N ATOM 19 H LIG 1 5.216 -1.543 1.420 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 5.049 -1.572 -0.643 0.00 0.00 +0.237 C ATOM 21 O LIG 1 4.489 -1.994 -1.646 0.00 0.00 -0.271 OA BRANCH 20 22 ATOM 22 C LIG 1 6.061 -0.492 -0.693 0.00 0.00 +0.074 C ATOM 23 C LIG 1 6.387 0.042 -1.878 0.00 0.00 +0.096 C BRANCH 23 24 ATOM 24 C LIG 1 7.377 1.120 -2.051 0.00 0.00 +0.332 C ATOM 25 O LIG 1 7.672 1.565 -3.150 0.00 0.00 -0.246 OA BRANCH 24 26 ATOM 26 O LIG 1 7.889 1.526 -0.863 0.00 0.00 -0.465 OA ATOM 27 C LIG 1 8.849 2.577 -0.978 0.00 0.00 +0.280 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 28 ATOM 28 C LIG 1 -0.730 4.634 -0.266 0.00 0.00 +0.067 A ATOM 29 C LIG 1 0.099 5.737 -0.515 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -0.374 7.032 -0.299 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -1.666 7.232 0.186 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -2.482 6.137 0.468 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -2.013 4.839 0.252 0.00 0.00 +0.028 A ENDBRANCH 8 28 BRANCH 7 34 ATOM 34 N LIG 1 -2.410 -1.771 -0.151 0.00 0.00 -0.299 N ATOM 35 H LIG 1 -2.782 -2.002 -1.067 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -2.917 -2.450 0.934 0.00 0.00 +0.245 C ATOM 37 O LIG 1 -2.878 -2.018 2.080 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 -3.575 -3.756 0.651 0.00 0.00 +0.037 A ATOM 39 C LIG 1 -4.529 -4.233 1.561 0.00 0.00 +0.025 A ATOM 40 C LIG 1 -5.180 -5.458 1.344 0.00 0.00 +0.056 A ATOM 41 C LIG 1 -4.843 -6.212 0.209 0.00 0.00 +0.012 A ATOM 42 C LIG 1 -3.883 -5.748 -0.692 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -3.247 -4.525 -0.472 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 -6.193 -5.971 2.338 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -7.100 -6.824 1.784 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -5.613 -6.656 3.362 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -6.924 -4.978 2.915 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 7 34 BRANCH 1 49 ATOM 48 C LIG 1 -4.322 3.006 -1.753 0.00 0.00 +0.025 C ATOM 49 C LIG 1 -2.871 2.703 -2.105 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 11