REMARK Name = BDB009974 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.876 -0.849 -0.627 0.00 0.00 +0.145 A ATOM 2 N LIG 1 0.679 -0.684 0.057 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.169 -1.712 -0.309 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.592 -2.475 -1.177 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.175 -3.610 -1.759 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.077 -3.929 -1.384 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -1.890 -3.252 -0.548 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.469 -2.104 0.012 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.830 -1.943 -1.364 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 5.386 1.457 -0.305 0.00 0.00 +0.215 A ATOM 11 N LIG 1 5.465 0.120 -0.159 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 4.308 -0.575 -0.287 0.00 0.00 +0.126 A ATOM 13 C LIG 1 3.061 0.001 -0.522 0.00 0.00 +0.036 A ATOM 14 C LIG 1 3.025 1.387 -0.683 0.00 0.00 +0.018 A ATOM 15 C LIG 1 4.202 2.127 -0.568 0.00 0.00 +0.068 A BRANCH 10 16 ATOM 16 O LIG 1 6.515 2.240 -0.188 0.00 0.00 -0.477 OA BRANCH 16 18 ATOM 17 C LIG 1 7.970 1.266 1.495 0.00 0.00 +0.048 C ATOM 18 C LIG 1 7.731 1.519 0.016 0.00 0.00 +0.227 C ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 13 BRANCH 6 19 ATOM 19 C LIG 1 -1.609 -5.195 -1.998 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -2.717 -5.669 -1.817 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -0.678 -5.770 -2.813 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 0.146 -5.228 -2.823 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -2.285 -1.374 0.862 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -2.167 -0.378 0.718 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.710 -1.687 1.021 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -3.968 -3.059 1.634 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -4.461 -1.463 -0.264 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -4.667 -0.066 -0.801 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -5.836 -0.840 -0.257 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 30 ATOM 30 C LIG 1 0.419 0.297 1.104 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 -0.483 1.442 0.687 0.00 0.00 -0.028 A ATOM 32 C LIG 1 -1.027 2.250 1.699 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -1.873 3.318 1.390 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -2.188 3.615 0.059 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -1.647 2.814 -0.955 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -0.799 1.745 -0.646 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -3.125 4.751 -0.277 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -4.423 4.346 -0.337 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -3.088 5.761 0.636 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -2.854 5.327 -1.481 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 11