REMARK Name = BDB009988 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.943 -0.980 -0.041 0.00 0.00 +0.181 A ATOM 2 N LIG 1 0.765 -0.431 0.457 0.00 0.00 -0.313 N ATOM 3 C LIG 1 -0.254 -1.350 0.271 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.390 -2.450 -0.270 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.213 -3.609 -0.561 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.508 -3.597 -0.246 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.238 -2.571 0.276 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.628 -1.393 0.522 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.713 -2.213 -0.466 0.00 0.00 -0.205 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 5.540 -0.464 -0.036 0.00 0.00 +0.048 A ATOM 11 N LIG 1 4.339 -1.075 0.042 0.00 0.00 -0.229 NA ATOM 12 C LIG 1 3.247 -0.303 -0.083 0.00 0.00 +0.196 A ATOM 13 N LIG 1 3.251 1.029 -0.265 0.00 0.00 -0.233 NA ATOM 14 C LIG 1 4.466 1.601 -0.337 0.00 0.00 +0.115 A ATOM 15 C LIG 1 5.647 0.901 -0.229 0.00 0.00 +0.043 A BRANCH 10 17 ATOM 16 C LIG 1 7.599 -0.991 1.317 0.00 0.00 +0.014 C ATOM 17 C LIG 1 6.757 -1.357 0.094 0.00 0.00 +0.032 C ATOM 18 C LIG 1 7.603 -1.349 -1.181 0.00 0.00 +0.014 C ENDBRANCH 10 17 ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 -2.291 -4.865 -0.475 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -1.874 -5.896 -0.972 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -3.574 -4.718 -0.039 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -3.681 -3.811 0.330 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -2.331 -0.306 1.008 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -1.929 0.564 0.674 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.797 -0.219 1.011 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -4.431 -1.199 1.991 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -4.400 -0.227 -0.397 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -4.849 -1.531 -1.121 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -5.976 -0.697 -1.763 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -5.881 0.235 -0.538 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 0.664 0.806 1.226 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 0.044 1.963 0.471 0.00 0.00 -0.028 A ATOM 33 C LIG 1 -0.664 2.936 1.196 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -1.254 4.025 0.550 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -1.145 4.175 -0.838 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -0.413 3.223 -1.561 0.00 0.00 +0.013 A ATOM 37 C LIG 1 0.177 2.133 -0.915 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -1.760 5.365 -1.534 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -2.088 5.116 -2.832 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -0.926 6.440 -1.555 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -2.908 5.792 -0.936 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 10