REMARK Name = BDB005052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.276 0.980 -2.183 0.00 0.00 +0.034 A ATOM 2 C LIG 1 1.133 -0.112 -2.032 0.00 0.00 +0.028 A ATOM 3 C LIG 1 2.499 -0.011 -2.355 0.00 0.00 -0.029 A ATOM 4 C LIG 1 2.998 1.205 -2.835 0.00 0.00 +0.005 A ATOM 5 C LIG 1 2.147 2.296 -3.001 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.793 2.182 -2.679 0.00 0.00 +0.023 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -1.796 -0.081 -1.263 0.00 0.00 +0.248 C ATOM 8 N LIG 1 -1.100 0.948 -1.873 0.00 0.00 -0.281 N ATOM 9 H LIG 1 -1.607 1.806 -2.044 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 -1.328 -1.120 -0.813 0.00 0.00 -0.270 OA BRANCH 7 13 ATOM 11 C LIG 1 -5.273 -0.109 0.217 0.00 0.00 +0.121 A ATOM 12 C LIG 1 -3.902 -0.306 0.036 0.00 0.00 +0.058 A ATOM 13 C LIG 1 -3.259 0.157 -1.118 0.00 0.00 +0.040 A ATOM 14 C LIG 1 -4.001 0.800 -2.116 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -5.370 0.996 -1.939 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -6.004 0.547 -0.775 0.00 0.00 +0.046 A BRANCH 11 17 ATOM 17 O LIG 1 -5.763 -0.606 1.391 0.00 0.00 -0.490 OA BRANCH 17 18 ATOM 18 C LIG 1 -7.155 -0.463 1.675 0.00 0.00 +0.257 C BRANCH 18 19 ATOM 19 C LIG 1 -7.971 -1.598 1.056 0.00 0.00 +0.200 C BRANCH 19 21 ATOM 20 C LIG 1 -10.054 -0.614 0.477 0.00 0.00 +0.194 C ATOM 21 O LIG 1 -9.361 -1.481 1.364 0.00 0.00 -0.380 OA ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 7 13 ENDBRANCH 1 8 BRANCH 3 22 ATOM 22 C LIG 1 3.416 -1.197 -2.151 0.00 0.00 +0.138 C BRANCH 22 23 ATOM 23 N LIG 1 3.739 -1.371 -0.738 0.00 0.00 -0.324 N ATOM 24 H LIG 1 2.926 -1.157 -0.164 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 4.855 -0.672 -0.235 0.00 0.00 +0.130 A ATOM 26 C LIG 1 5.158 -0.752 1.142 0.00 0.00 +0.041 A ATOM 27 C LIG 1 6.285 -0.031 1.586 0.00 0.00 +0.088 A ATOM 28 C LIG 1 6.594 -0.081 2.962 0.00 0.00 +0.063 A ATOM 29 C LIG 1 5.816 -0.836 3.861 0.00 0.00 +0.015 A ATOM 30 C LIG 1 4.721 -1.556 3.413 0.00 0.00 +0.002 A ATOM 31 N LIG 1 7.034 0.673 0.707 0.00 0.00 -0.235 NA ATOM 32 C LIG 1 6.676 0.648 -0.581 0.00 0.00 +0.223 A ATOM 33 C LIG 1 4.397 -1.515 2.064 0.00 0.00 +0.013 A ATOM 34 N LIG 1 5.629 0.007 -1.095 0.00 0.00 -0.220 NA BRANCH 28 35 ATOM 35 C LIG 1 7.756 0.642 3.569 0.00 0.00 +0.244 C ATOM 36 O LIG 1 8.029 0.534 4.760 0.00 0.00 -0.270 OA ATOM 37 N LIG 1 8.521 1.435 2.767 0.00 0.00 -0.325 N ATOM 38 H LIG 1 8.345 1.484 1.768 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 9.336 1.884 3.158 0.00 0.00 +0.145 HD ENDBRANCH 28 35 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 10