REMARK Name = BDB019942 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.105 0.010 -0.509 0.00 0.00 +0.140 A ATOM 2 C LIG 1 -2.436 0.005 -0.051 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -3.223 -1.141 -0.244 0.00 0.00 +0.017 A ATOM 4 C LIG 1 -2.696 -2.293 -0.851 0.00 0.00 -0.026 A ATOM 5 C LIG 1 -1.356 -2.279 -1.265 0.00 0.00 +0.022 A ATOM 6 C LIG 1 -0.547 -1.145 -1.079 0.00 0.00 +0.079 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -3.012 1.155 0.628 0.00 0.00 +0.035 A ATOM 8 C LIG 1 -2.564 1.911 1.756 0.00 0.00 +0.173 A ATOM 9 N LIG 1 -3.420 2.924 2.016 0.00 0.00 -0.167 NA ATOM 10 N LIG 1 -4.396 2.786 1.105 0.00 0.00 -0.273 N ATOM 11 C LIG 1 -5.510 3.703 1.115 0.00 0.00 +0.172 C ATOM 12 C LIG 1 -4.196 1.749 0.245 0.00 0.00 +0.117 A BRANCH 8 13 ATOM 13 C LIG 1 -1.331 1.675 2.592 0.00 0.00 +0.437 C ATOM 14 F LIG 1 -0.922 0.375 2.568 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -1.519 1.980 3.906 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -0.271 2.420 2.172 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 2 7 BRANCH 6 17 ATOM 17 C LIG 1 0.879 -1.258 -1.502 0.00 0.00 +0.248 C ATOM 18 N LIG 1 1.777 -0.436 -0.867 0.00 0.00 -0.304 N ATOM 19 H LIG 1 1.412 0.276 -0.248 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 1.196 -2.077 -2.359 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 3.185 -0.401 -1.208 0.00 0.00 +0.107 C BRANCH 21 22 ATOM 22 C LIG 1 4.050 -0.077 0.004 0.00 0.00 -0.027 A ATOM 23 C LIG 1 5.244 -0.801 0.202 0.00 0.00 +0.011 A ATOM 24 C LIG 1 6.079 -0.547 1.299 0.00 0.00 -0.015 A ATOM 25 C LIG 1 7.359 -1.301 1.486 0.00 0.00 +0.047 C ATOM 26 C LIG 1 5.719 0.462 2.193 0.00 0.00 +0.126 A ATOM 27 F LIG 1 6.510 0.742 3.238 0.00 0.00 -0.205 F ATOM 28 C LIG 1 4.550 1.192 2.021 0.00 0.00 +0.039 A ATOM 29 C LIG 1 3.718 0.925 0.932 0.00 0.00 +0.008 A ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 3.380 0.514 -2.397 0.00 0.00 +0.014 C ATOM 31 C LIG 1 4.646 1.296 -2.666 0.00 0.00 +0.006 C ATOM 32 C LIG 1 3.375 2.024 -2.319 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 18 21 ENDBRANCH 6 17 BRANCH 1 33 ATOM 33 O LIG 1 -0.350 1.150 -0.356 0.00 0.00 -0.491 OA BRANCH 33 35 ATOM 34 C LIG 1 -0.004 3.388 -1.111 0.00 0.00 +0.048 C ATOM 35 C LIG 1 -0.491 2.006 -1.501 0.00 0.00 +0.226 C ENDBRANCH 33 35 ENDBRANCH 1 33 BRANCH 4 36 ATOM 36 C LIG 1 -3.548 -3.526 -1.077 0.00 0.00 +0.161 C BRANCH 36 37 ATOM 37 N LIG 1 -4.199 -3.966 0.137 0.00 0.00 -0.295 N ATOM 38 C LIG 1 -5.509 -3.726 0.493 0.00 0.00 +0.296 A ATOM 39 N LIG 1 -6.453 -3.123 -0.134 0.00 0.00 -0.250 NA ATOM 40 H LIG 1 -6.124 -2.801 -1.042 0.00 0.00 +0.191 HD ATOM 41 O LIG 1 -5.770 -4.247 1.755 0.00 0.00 -0.431 OA ATOM 42 C LIG 1 -4.527 -4.787 2.099 0.00 0.00 +0.217 A ATOM 43 C LIG 1 -3.596 -4.630 1.167 0.00 0.00 +0.129 A ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 10