REMARK Name = BDB055734 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.591 -0.099 -4.214 0.00 0.00 -0.276 OA ATOM 2 C LIG 1 -1.065 -0.750 -3.289 0.00 0.00 +0.215 C ATOM 3 N LIG 1 -0.557 -0.738 -2.018 0.00 0.00 -0.307 N ATOM 4 H LIG 1 -1.183 -1.015 -1.265 0.00 0.00 +0.149 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.557 0.111 -1.652 0.00 0.00 +0.200 C BRANCH 5 6 ATOM 6 C LIG 1 1.127 -0.320 -0.293 0.00 0.00 +0.233 C ATOM 7 N LIG 1 2.378 0.171 0.045 0.00 0.00 -0.297 N ATOM 8 C LIG 1 3.029 -0.291 1.273 0.00 0.00 +0.126 C ATOM 9 C LIG 1 4.557 -0.425 1.122 0.00 0.00 +0.124 C ATOM 10 N LIG 1 5.179 0.800 0.583 0.00 0.00 -0.325 N ATOM 11 C LIG 1 4.281 1.815 0.011 0.00 0.00 +0.124 C ATOM 12 C LIG 1 3.122 1.149 -0.754 0.00 0.00 +0.126 C ATOM 13 O LIG 1 0.483 -1.052 0.464 0.00 0.00 -0.274 OA BRANCH 10 14 ATOM 14 C LIG 1 6.481 1.128 0.964 0.00 0.00 +0.065 A ATOM 15 C LIG 1 6.934 2.450 1.146 0.00 0.00 +0.144 A ATOM 16 F LIG 1 6.092 3.489 1.011 0.00 0.00 -0.204 F ATOM 17 C LIG 1 8.251 2.748 1.510 0.00 0.00 +0.040 A ATOM 18 C LIG 1 9.171 1.725 1.692 0.00 0.00 +0.003 A ATOM 19 C LIG 1 8.765 0.408 1.514 0.00 0.00 +0.002 A ATOM 20 C LIG 1 7.441 0.117 1.161 0.00 0.00 +0.026 A ENDBRANCH 10 14 ENDBRANCH 5 6 ENDBRANCH 3 5 BRANCH 2 21 ATOM 21 C LIG 1 -2.268 -1.652 -3.461 0.00 0.00 +0.111 C BRANCH 21 22 ATOM 22 C LIG 1 -3.519 -1.064 -2.808 0.00 0.00 +0.094 C BRANCH 22 23 ATOM 23 N LIG 1 -3.489 -1.036 -1.336 0.00 0.00 -0.293 NA ATOM 24 C LIG 1 -4.436 -0.053 -0.745 0.00 0.00 +0.105 C ATOM 25 C LIG 1 -5.806 0.166 -1.435 0.00 0.00 +0.128 C ATOM 26 N LIG 1 -6.518 1.273 -0.818 0.00 0.00 -0.310 N ATOM 27 H LIG 1 -7.187 1.819 -1.350 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 -6.546 1.469 0.543 0.00 0.00 +0.244 C ATOM 29 C LIG 1 -5.697 0.558 1.360 0.00 0.00 +0.042 A ATOM 30 C LIG 1 -5.919 0.468 2.736 0.00 0.00 +0.013 A ATOM 31 C LIG 1 -5.215 -0.471 3.490 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -4.321 -1.343 2.865 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -4.102 -1.264 1.485 0.00 0.00 -0.041 A ATOM 34 C LIG 1 -3.211 -2.251 0.782 0.00 0.00 +0.051 C ATOM 35 O LIG 1 -7.258 2.326 1.049 0.00 0.00 -0.270 OA ATOM 36 C LIG 1 -4.739 -0.264 0.735 0.00 0.00 -0.013 A ATOM 37 C LIG 1 -3.584 -2.358 -0.708 0.00 0.00 +0.089 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 6