REMARK Name = BDB022960 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.805 -0.088 1.055 0.00 0.00 +0.220 C ATOM 2 N LIG 1 0.093 -0.135 -0.001 0.00 0.00 -0.292 N ATOM 3 C LIG 1 -0.243 -0.400 -1.402 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -0.138 -1.893 -1.745 0.00 0.00 +0.028 C ATOM 5 C LIG 1 0.622 0.468 -2.332 0.00 0.00 +0.060 C ATOM 6 C LIG 1 2.073 0.406 -1.974 0.00 0.00 -0.005 A ATOM 7 C LIG 1 2.498 0.045 -0.709 0.00 0.00 +0.067 A ATOM 8 N LIG 1 3.808 -0.005 -0.377 0.00 0.00 -0.218 NA ATOM 9 C LIG 1 4.706 0.337 -1.312 0.00 0.00 +0.216 A ATOM 10 N LIG 1 4.379 0.727 -2.550 0.00 0.00 -0.223 NA ATOM 11 C LIG 1 3.070 0.754 -2.856 0.00 0.00 +0.120 A ATOM 12 C LIG 1 1.505 -0.343 0.366 0.00 0.00 +0.163 C ATOM 13 O LIG 1 -0.416 -0.327 2.206 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 17 ATOM 14 N LIG 1 -4.395 0.762 -1.108 0.00 0.00 -0.302 NA ATOM 15 C LIG 1 -3.926 -0.624 -0.949 0.00 0.00 +0.093 C ATOM 16 C LIG 1 -3.161 -0.877 0.373 0.00 0.00 +0.045 C ATOM 17 C LIG 1 -2.281 0.298 0.854 0.00 0.00 +0.085 C ATOM 18 C LIG 1 -2.484 1.665 0.179 0.00 0.00 +0.029 C ATOM 19 C LIG 1 -3.249 1.673 -1.139 0.00 0.00 +0.085 C BRANCH 16 20 ATOM 20 C LIG 1 -4.083 -1.341 1.507 0.00 0.00 -0.042 A ATOM 21 C LIG 1 -5.337 -0.754 1.739 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -6.150 -1.174 2.800 0.00 0.00 -0.050 A ATOM 23 C LIG 1 -7.501 -0.553 2.999 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -5.704 -2.201 3.637 0.00 0.00 +0.003 A ATOM 25 C LIG 1 -4.454 -2.781 3.432 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -3.647 -2.352 2.378 0.00 0.00 +0.004 A ENDBRANCH 16 20 BRANCH 14 28 ATOM 27 C LIG 1 -6.587 0.277 -2.202 0.00 0.00 +0.020 C ATOM 28 C LIG 1 -5.214 0.932 -2.321 0.00 0.00 +0.081 C ENDBRANCH 14 28 ENDBRANCH 1 17 BRANCH 9 29 ATOM 29 N LIG 1 6.060 0.289 -1.031 0.00 0.00 -0.308 N ATOM 30 H LIG 1 6.522 0.894 -1.704 0.00 0.00 +0.149 HD BRANCH 29 31 ATOM 31 C LIG 1 6.387 0.622 0.349 0.00 0.00 +0.161 C BRANCH 31 32 ATOM 32 C LIG 1 7.858 0.799 0.616 0.00 0.00 +0.080 A ATOM 33 N LIG 1 8.474 1.964 0.355 0.00 0.00 -0.175 NA ATOM 34 N LIG 1 9.754 1.741 0.708 0.00 0.00 -0.274 N ATOM 35 C LIG 1 10.721 2.807 0.588 0.00 0.00 +0.172 C ATOM 36 C LIG 1 9.977 0.480 1.177 0.00 0.00 +0.108 A ATOM 37 C LIG 1 8.764 -0.165 1.126 0.00 0.00 +0.046 A ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 9 29 TORSDOF 6