REMARK Name = BDB026244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.118 -0.632 0.007 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.679 0.495 0.740 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.628 0.556 1.234 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.536 -0.500 1.025 0.00 0.00 +0.037 A ATOM 5 C LIG 1 1.080 -1.608 0.297 0.00 0.00 +0.134 A ATOM 6 F LIG 1 1.881 -2.664 0.082 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.218 -1.678 -0.209 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -5.535 -2.879 -0.151 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.553 -1.931 -0.848 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.282 -2.231 -2.281 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -4.390 -3.637 -2.661 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -2.964 -1.697 -2.710 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -2.516 -0.425 -1.959 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -2.444 -0.641 -0.489 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -3.258 -1.781 0.002 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 2.912 -0.430 1.542 0.00 0.00 +0.076 A ATOM 17 N LIG 1 3.886 -0.814 0.681 0.00 0.00 -0.232 NA ATOM 18 C LIG 1 5.181 -0.761 1.061 0.00 0.00 +0.122 A ATOM 19 C LIG 1 5.523 -0.333 2.342 0.00 0.00 +0.044 A ATOM 20 C LIG 1 4.529 0.066 3.231 0.00 0.00 +0.005 A ATOM 21 C LIG 1 3.203 0.021 2.825 0.00 0.00 +0.028 A BRANCH 18 22 ATOM 22 N LIG 1 6.164 -1.187 0.169 0.00 0.00 -0.311 N ATOM 23 C LIG 1 5.662 -1.786 -1.081 0.00 0.00 +0.134 C ATOM 24 C LIG 1 6.856 -2.209 -1.951 0.00 0.00 +0.178 C ATOM 25 O LIG 1 7.724 -1.124 -2.322 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 7.610 0.012 -1.454 0.00 0.00 +0.178 C ATOM 27 C LIG 1 7.374 -0.360 0.021 0.00 0.00 +0.134 C ENDBRANCH 18 22 ENDBRANCH 4 16 BRANCH 2 28 ATOM 28 N LIG 1 -1.635 1.518 0.915 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.514 1.294 0.448 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.525 2.657 1.671 0.00 0.00 +0.249 C ATOM 31 O LIG 1 -0.601 2.992 2.400 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.718 3.533 1.619 0.00 0.00 +0.049 A ATOM 33 C LIG 1 -3.141 4.154 0.430 0.00 0.00 +0.070 A ATOM 34 C LIG 1 -4.297 4.955 0.473 0.00 0.00 +0.051 A ATOM 35 C LIG 1 -4.979 5.143 1.672 0.00 0.00 +0.124 A ATOM 36 F LIG 1 -6.074 5.913 1.690 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -4.540 4.551 2.849 0.00 0.00 +0.039 A ATOM 38 C LIG 1 -3.403 3.746 2.826 0.00 0.00 +0.016 A BRANCH 33 39 ATOM 39 C LIG 1 -2.392 3.984 -0.864 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -2.624 2.768 -1.431 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -2.754 4.898 -1.809 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.046 4.104 -0.739 0.00 0.00 -0.166 F ENDBRANCH 33 39 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 6