REMARK Name = BDB009972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.761 -1.890 0.995 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.381 -1.873 0.813 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.325 -3.061 0.783 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.656 -2.843 0.587 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 1.813 -1.535 0.496 0.00 0.00 +0.147 A ATOM 6 N LIG 1 -0.225 -4.272 0.938 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -1.547 -4.213 1.142 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.590 -0.901 0.672 0.00 0.00 -0.315 N ATOM 9 N LIG 1 -2.319 -3.101 1.180 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.112 -0.899 0.311 0.00 0.00 +0.054 A ATOM 11 C LIG 1 3.368 0.144 -0.547 0.00 0.00 +0.127 A ATOM 12 N LIG 1 4.576 0.731 -0.695 0.00 0.00 -0.222 NA ATOM 13 C LIG 1 5.608 0.241 0.017 0.00 0.00 +0.217 A ATOM 14 N LIG 1 5.459 -0.796 0.859 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 4.230 -1.348 0.976 0.00 0.00 +0.127 A BRANCH 13 16 ATOM 16 N LIG 1 6.870 0.809 -0.144 0.00 0.00 -0.306 N ATOM 17 C LIG 1 7.806 0.525 0.932 0.00 0.00 +0.132 C ATOM 18 C LIG 1 6.868 2.159 -0.680 0.00 0.00 +0.132 C ENDBRANCH 13 16 ENDBRANCH 5 10 BRANCH 1 19 ATOM 19 N LIG 1 -2.541 -0.744 1.001 0.00 0.00 -0.324 N ATOM 20 H LIG 1 -2.213 -0.025 0.369 0.00 0.00 +0.148 HD BRANCH 19 22 ATOM 21 C LIG 1 -4.452 -1.249 -0.460 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -3.996 -0.888 0.955 0.00 0.00 +0.072 C BRANCH 22 23 ATOM 23 C LIG 1 -4.554 0.416 1.484 0.00 0.00 +0.009 C ATOM 24 C LIG 1 -4.481 1.707 0.699 0.00 0.00 +0.005 C ATOM 25 C LIG 1 -5.817 1.074 0.976 0.00 0.00 +0.005 C ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 1 19 BRANCH 7 26 ATOM 26 C LIG 1 -2.239 -5.536 1.340 0.00 0.00 +0.375 C ATOM 27 O LIG 1 -1.722 -6.641 1.357 0.00 0.00 -0.242 OA BRANCH 26 28 ATOM 28 O LIG 1 -3.578 -5.422 1.510 0.00 0.00 -0.475 OA ATOM 29 H LIG 1 -3.876 -6.348 1.627 0.00 0.00 +0.296 HD ENDBRANCH 26 28 ENDBRANCH 7 26 BRANCH 8 30 ATOM 30 C LIG 1 0.383 0.529 0.875 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 -0.197 1.261 -0.318 0.00 0.00 -0.028 A ATOM 32 C LIG 1 -0.656 2.573 -0.118 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -1.214 3.308 -1.167 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -1.319 2.754 -2.448 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -0.863 1.445 -2.654 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -0.302 0.710 -1.605 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -1.950 3.536 -3.576 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -3.298 3.358 -3.631 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -1.753 4.880 -3.467 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -1.473 3.187 -4.802 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 8 30 TORSDOF 10