REMARK Name = BDB051127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.759 0.305 0.650 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.126 1.822 -0.066 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.366 2.531 -0.749 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.184 1.449 -0.208 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.897 2.094 -0.984 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.229 0.979 0.423 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -1.794 0.093 -0.727 0.00 0.00 +0.137 C BRANCH 7 8 ATOM 8 O LIG 1 -0.719 -0.705 -1.244 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 -0.993 -0.982 -2.140 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -2.923 -0.846 -0.272 0.00 0.00 +0.064 C BRANCH 10 11 ATOM 11 C LIG 1 -3.333 -1.879 -1.334 0.00 0.00 +0.120 C BRANCH 11 13 ATOM 12 C LIG 1 -4.553 -3.358 0.358 0.00 0.00 +0.010 C ATOM 13 C LIG 1 -4.632 -2.646 -0.993 0.00 0.00 +0.011 C ATOM 14 C LIG 1 -4.965 -3.666 -2.090 0.00 0.00 +0.010 C ENDBRANCH 11 13 BRANCH 11 15 ATOM 15 O LIG 1 -3.479 -1.207 -2.588 0.00 0.00 -0.391 OA ATOM 16 H LIG 1 -4.343 -0.755 -2.596 0.00 0.00 +0.210 HD ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -2.247 1.838 1.206 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 -2.774 3.135 0.550 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -3.605 2.895 -0.723 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -4.659 3.973 -0.995 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -4.225 5.335 -0.475 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -3.994 5.315 1.036 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -3.591 3.940 1.575 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 3.072 -0.015 0.073 0.00 0.00 -0.298 N ATOM 25 H LIG 1 3.453 0.689 -0.553 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.646 -1.256 0.127 0.00 0.00 +0.261 C ATOM 27 O LIG 1 3.163 -2.179 0.779 0.00 0.00 -0.269 OA BRANCH 26 28 ATOM 28 C LIG 1 4.863 -1.411 -0.637 0.00 0.00 +0.103 A ATOM 29 N LIG 1 5.477 -2.638 -0.764 0.00 0.00 -0.351 N ATOM 30 H LIG 1 5.119 -3.487 -0.346 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 6.611 -2.553 -1.535 0.00 0.00 +0.047 A ATOM 32 C LIG 1 6.740 -1.219 -1.916 0.00 0.00 +0.004 A ATOM 33 C LIG 1 7.832 -0.847 -2.721 0.00 0.00 +0.055 A ATOM 34 C LIG 1 8.745 -1.827 -3.111 0.00 0.00 +0.118 A ATOM 35 C LIG 1 8.600 -3.155 -2.721 0.00 0.00 +0.047 A ATOM 36 C LIG 1 7.522 -3.545 -1.919 0.00 0.00 +0.030 A ATOM 37 C LIG 1 5.644 -0.513 -1.345 0.00 0.00 +0.041 A BRANCH 34 38 ATOM 38 O LIG 1 9.794 -1.431 -3.893 0.00 0.00 -0.507 OA ATOM 39 H LIG 1 10.369 -2.201 -4.049 0.00 0.00 +0.292 HD ENDBRANCH 34 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 40 ATOM 40 C LIG 1 1.877 0.765 2.117 0.00 0.00 +0.086 C BRANCH 40 41 ATOM 41 C LIG 1 1.465 -0.261 3.125 0.00 0.00 +0.038 A ATOM 42 N LIG 1 1.810 -1.588 3.058 0.00 0.00 -0.348 N ATOM 43 H LIG 1 2.352 -2.036 2.322 0.00 0.00 +0.166 HD ATOM 44 C LIG 1 1.278 -2.211 4.149 0.00 0.00 +0.196 A ATOM 45 N LIG 1 0.627 -1.370 4.917 0.00 0.00 -0.244 NA ATOM 46 C LIG 1 0.750 -0.153 4.299 0.00 0.00 +0.133 A ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 15