REMARK Name = BDB042183 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.304 1.287 -1.278 0.00 0.00 +0.122 C ENDROOT BRANCH 1 8 ATOM 2 N LIG 1 5.542 0.109 -0.104 0.00 0.00 -0.282 N ATOM 3 C LIG 1 5.122 -0.530 -1.263 0.00 0.00 +0.248 C ATOM 4 O LIG 1 5.769 -1.219 -2.025 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 3.705 -0.197 -1.440 0.00 0.00 +0.044 A ATOM 6 C LIG 1 2.820 -0.626 -2.410 0.00 0.00 +0.014 A ATOM 7 C LIG 1 1.512 -0.137 -2.349 0.00 0.00 +0.008 A ATOM 8 C LIG 1 1.113 0.761 -1.329 0.00 0.00 +0.002 A ATOM 9 C LIG 1 2.057 1.174 -0.376 0.00 0.00 +0.133 A ATOM 10 F LIG 1 1.716 2.033 0.593 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.346 0.694 -0.436 0.00 0.00 +0.017 A ATOM 12 C LIG 1 4.515 0.997 0.430 0.00 0.00 +0.147 C BRANCH 2 19 ATOM 13 O LIG 1 11.042 0.081 -0.202 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 9.820 0.077 -0.087 0.00 0.00 +0.219 C ATOM 15 N LIG 1 9.046 1.010 -0.726 0.00 0.00 -0.255 N ATOM 16 H LIG 1 9.542 1.667 -1.313 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 7.690 1.211 -0.611 0.00 0.00 +0.240 C ATOM 18 O LIG 1 7.158 2.186 -1.139 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 6.938 0.230 0.302 0.00 0.00 +0.163 C ATOM 20 C LIG 1 7.668 -1.111 0.380 0.00 0.00 +0.041 C ATOM 21 C LIG 1 9.100 -0.879 0.834 0.00 0.00 +0.098 C ENDBRANCH 2 19 ENDBRANCH 1 8 BRANCH 1 22 ATOM 22 N LIG 1 -1.270 0.517 -0.495 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 -1.012 0.465 0.945 0.00 0.00 +0.100 C ATOM 24 C LIG 1 -2.179 -0.175 1.755 0.00 0.00 +0.100 C ATOM 25 N LIG 1 -3.214 -0.911 0.977 0.00 0.00 -0.289 NA ATOM 26 C LIG 1 -2.497 -1.651 -0.087 0.00 0.00 +0.100 C ATOM 27 C LIG 1 -1.617 -0.798 -1.039 0.00 0.00 +0.100 C BRANCH 25 28 ATOM 28 C LIG 1 -4.252 0.023 0.448 0.00 0.00 +0.117 C BRANCH 28 29 ATOM 29 C LIG 1 -5.203 -0.617 -0.573 0.00 0.00 -0.023 A ATOM 30 C LIG 1 -5.385 -0.009 -1.827 0.00 0.00 +0.043 A ATOM 31 C LIG 1 -6.256 -0.569 -2.756 0.00 0.00 +0.124 A ATOM 32 F LIG 1 -6.415 0.025 -3.946 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -6.962 -1.730 -2.471 0.00 0.00 +0.038 A ATOM 34 C LIG 1 -6.795 -2.346 -1.233 0.00 0.00 +0.003 A ATOM 35 C LIG 1 -5.922 -1.793 -0.291 0.00 0.00 +0.006 A ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 -5.084 0.676 1.565 0.00 0.00 -0.023 A ATOM 37 C LIG 1 -5.505 -0.048 2.695 0.00 0.00 +0.043 A ATOM 38 C LIG 1 -6.271 0.571 3.677 0.00 0.00 +0.124 A ATOM 39 F LIG 1 -6.660 -0.132 4.750 0.00 0.00 -0.205 F ATOM 40 C LIG 1 -6.641 1.906 3.565 0.00 0.00 +0.038 A ATOM 41 C LIG 1 -6.238 2.638 2.449 0.00 0.00 +0.003 A ATOM 42 C LIG 1 -5.468 2.027 1.455 0.00 0.00 +0.006 A ENDBRANCH 28 36 ENDBRANCH 25 28 ENDBRANCH 1 22 TORSDOF 6