REMARK Name = BDB020372 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.096 1.137 -2.060 0.00 0.00 +0.233 C ATOM 2 N LIG 1 0.728 0.895 -2.099 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.155 1.992 -1.631 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -1.550 1.946 -2.290 0.00 0.00 +0.141 C ATOM 5 N LIG 1 -2.128 0.593 -2.234 0.00 0.00 -0.282 N ATOM 6 C LIG 1 -1.264 -0.400 -2.887 0.00 0.00 +0.128 C ATOM 7 C LIG 1 0.108 -0.442 -2.194 0.00 0.00 +0.127 C ATOM 8 O LIG 1 2.528 2.276 -1.838 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -2.910 0.257 -1.159 0.00 0.00 +0.282 C ATOM 10 O LIG 1 -3.096 -1.077 -0.982 0.00 0.00 -0.455 OA ATOM 11 C LIG 1 -3.625 -1.191 0.339 0.00 0.00 +0.234 C ATOM 12 C LIG 1 -4.261 0.189 0.563 0.00 0.00 +0.102 C ATOM 13 C LIG 1 -5.727 0.313 0.121 0.00 0.00 +0.040 C ATOM 14 C LIG 1 -4.109 0.664 2.007 0.00 0.00 +0.040 C ATOM 15 N LIG 1 -3.465 1.075 -0.320 0.00 0.00 -0.226 NA BRANCH 11 16 ATOM 16 C LIG 1 -4.521 -2.403 0.487 0.00 0.00 -0.005 A ATOM 17 C LIG 1 -4.766 -2.936 1.763 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -5.599 -4.045 1.924 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -6.195 -4.639 0.813 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -5.959 -4.124 -0.459 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -5.129 -3.013 -0.622 0.00 0.00 +0.007 A ENDBRANCH 11 16 ENDBRANCH 5 9 BRANCH 3 22 ATOM 22 C LIG 1 -0.262 2.001 -0.087 0.00 0.00 +0.235 C ATOM 23 N LIG 1 -0.703 3.195 0.451 0.00 0.00 -0.310 N ATOM 24 H LIG 1 -1.143 3.876 -0.153 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 0.021 1.031 0.617 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -0.958 3.308 1.865 0.00 0.00 +0.139 C BRANCH 26 27 ATOM 27 C LIG 1 -1.102 4.752 2.264 0.00 0.00 -0.029 A ATOM 28 C LIG 1 -2.361 5.295 2.557 0.00 0.00 +0.025 A ATOM 29 C LIG 1 -2.479 6.640 2.909 0.00 0.00 +0.041 A ATOM 30 CL LIG 1 -4.029 7.295 3.267 0.00 0.00 -0.084 Cl ATOM 31 C LIG 1 -1.352 7.459 2.967 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -0.097 6.930 2.670 0.00 0.00 +0.002 A ATOM 33 C LIG 1 0.027 5.584 2.320 0.00 0.00 +0.005 A ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 3 22 BRANCH 1 34 ATOM 34 C LIG 1 3.115 -0.010 -2.311 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 N LIG 1 2.947 -0.592 -3.681 0.00 0.00 -0.298 NA ATOM 36 C LIG 1 3.915 -1.659 -3.947 0.00 0.00 +0.105 C ATOM 37 C LIG 1 3.094 0.446 -4.713 0.00 0.00 +0.105 C ENDBRANCH 34 35 BRANCH 34 38 ATOM 38 C LIG 1 3.039 -1.019 -1.137 0.00 0.00 +0.028 C BRANCH 38 39 ATOM 39 C LIG 1 4.422 -1.405 -0.596 0.00 0.00 +0.003 C BRANCH 39 40 ATOM 40 C LIG 1 4.307 -2.425 0.542 0.00 0.00 +0.015 C BRANCH 40 41 ATOM 41 C LIG 1 5.690 -2.781 1.105 0.00 0.00 +0.084 C BRANCH 41 43 ATOM 42 C LIG 1 4.961 -3.442 3.334 0.00 0.00 +0.104 C ATOM 43 N LIG 1 5.645 -3.859 2.108 0.00 0.00 -0.308 NA ATOM 44 C LIG 1 7.006 -4.296 2.430 0.00 0.00 +0.104 C ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 12