REMARK Name = BDB024900 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.991 0.524 -0.573 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.916 -0.377 -0.482 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.220 -1.797 -0.760 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.050 -2.427 0.371 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.990 -2.688 -0.996 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.925 -1.938 -1.767 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.536 -0.745 -0.944 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.192 -0.343 -0.795 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.059 -0.914 -1.313 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -0.957 -0.204 -0.854 0.00 0.00 +0.144 A ATOM 11 N LIG 1 -0.506 0.871 -0.109 0.00 0.00 -0.322 N ATOM 12 C LIG 1 0.872 0.768 -0.025 0.00 0.00 +0.070 A ATOM 13 C LIG 1 1.850 1.516 0.635 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.184 1.117 0.473 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.546 0.018 -0.317 0.00 0.00 +0.045 A ATOM 16 O LIG 1 7.161 0.173 -0.708 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.289 1.952 0.492 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -2.199 1.471 1.634 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -2.903 2.640 2.348 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -3.339 3.760 1.392 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -3.387 3.311 -0.064 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -2.021 2.823 -0.548 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -2.013 3.222 3.434 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -0.794 3.155 3.437 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -2.705 3.861 4.402 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -3.674 3.853 4.286 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 6.715 2.756 -0.717 0.00 0.00 +0.282 C ATOM 28 O LIG 1 5.629 1.839 -0.573 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.390 -0.531 -1.165 0.00 0.00 +0.212 C BRANCH 29 30 ATOM 30 C LIG 1 -2.960 -1.745 -0.450 0.00 0.00 +0.015 A ATOM 31 C LIG 1 -4.052 -2.486 -0.958 0.00 0.00 +0.053 A ATOM 32 C LIG 1 -4.654 -3.554 -0.290 0.00 0.00 +0.003 A ATOM 33 C LIG 1 -5.712 -4.028 -1.115 0.00 0.00 +0.027 A ATOM 34 C LIG 1 -5.727 -3.265 -2.260 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -4.158 -3.936 0.966 0.00 0.00 +0.048 A ATOM 36 C LIG 1 -3.081 -3.232 1.493 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -2.600 -3.580 2.695 0.00 0.00 -0.205 F ATOM 38 N LIG 1 -4.719 -2.347 -2.160 0.00 0.00 -0.360 N ATOM 39 H LIG 1 -4.448 -1.677 -2.871 0.00 0.00 +0.165 HD ATOM 40 C LIG 1 -2.497 -2.166 0.815 0.00 0.00 +0.047 A ENDBRANCH 29 30 BRANCH 29 41 ATOM 41 O LIG 1 -2.436 -0.761 -2.582 0.00 0.00 -0.379 OA ATOM 42 H LIG 1 -1.573 -1.182 -2.782 0.00 0.00 +0.211 HD ENDBRANCH 29 41 ENDBRANCH 10 29 TORSDOF 7