REMARK Name = BDB026364 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.044 -0.214 -1.360 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -1.758 -0.580 -1.034 0.00 0.00 -0.299 N ATOM 3 C LIG 1 -0.641 0.192 -0.495 0.00 0.00 +0.119 C ATOM 4 C LIG 1 0.222 -0.929 -0.979 0.00 0.00 +0.033 C ATOM 5 C LIG 1 1.512 -0.644 -1.670 0.00 0.00 +0.116 C ATOM 6 N LIG 1 2.050 -1.801 -0.968 0.00 0.00 -0.328 N ATOM 7 C LIG 1 0.970 -1.767 0.009 0.00 0.00 +0.116 C ATOM 8 C LIG 1 -0.911 -1.545 -1.743 0.00 0.00 +0.119 C ATOM 9 O LIG 1 -3.713 -0.872 -2.156 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 10 O LIG 1 -3.481 2.534 2.386 0.00 0.00 -0.297 OA ATOM 11 C LIG 1 -4.138 2.080 1.454 0.00 0.00 +0.140 C ATOM 12 C LIG 1 -3.865 0.721 0.849 0.00 0.00 +0.081 C ATOM 13 C LIG 1 -3.571 1.035 -0.627 0.00 0.00 +0.151 C ATOM 14 N LIG 1 -4.781 1.592 -1.290 0.00 0.00 -0.302 NA ATOM 15 H LIG 1 -4.533 2.385 -1.881 0.00 0.00 +0.123 HD ATOM 16 C LIG 1 -5.827 1.933 -0.314 0.00 0.00 +0.061 C ATOM 17 C LIG 1 -6.313 0.606 0.298 0.00 0.00 +0.020 C ATOM 18 C LIG 1 -5.150 -0.100 1.013 0.00 0.00 +0.014 C ATOM 19 C LIG 1 -5.267 2.843 0.792 0.00 0.00 +0.093 C ENDBRANCH 1 13 BRANCH 6 20 ATOM 20 C LIG 1 3.421 -1.903 -0.597 0.00 0.00 +0.053 A ATOM 21 C LIG 1 4.108 -0.981 0.244 0.00 0.00 +0.029 A ATOM 22 C LIG 1 5.453 -1.231 0.492 0.00 0.00 +0.110 A ATOM 23 S LIG 1 6.177 -0.063 1.498 0.00 0.00 -0.073 S ATOM 24 C LIG 1 4.721 0.819 1.643 0.00 0.00 +0.001 A ATOM 25 N LIG 1 6.183 -2.261 0.024 0.00 0.00 -0.247 NA ATOM 26 C LIG 1 5.496 -3.108 -0.764 0.00 0.00 +0.126 A ATOM 27 C LIG 1 3.700 0.216 0.933 0.00 0.00 +0.023 A ATOM 28 C LIG 1 4.157 -2.992 -1.105 0.00 0.00 +0.094 A BRANCH 28 29 ATOM 29 C LIG 1 3.533 -4.021 -2.000 0.00 0.00 +0.421 C ATOM 30 F LIG 1 3.048 -3.502 -3.163 0.00 0.00 -0.166 F ATOM 31 F LIG 1 2.498 -4.687 -1.415 0.00 0.00 -0.166 F ATOM 32 F LIG 1 4.410 -4.995 -2.384 0.00 0.00 -0.166 F ENDBRANCH 28 29 BRANCH 24 33 ATOM 33 C LIG 1 4.670 2.073 2.471 0.00 0.00 +0.155 C BRANCH 33 34 ATOM 34 C LIG 1 4.551 3.333 1.633 0.00 0.00 +0.394 C ATOM 35 F LIG 1 5.596 3.489 0.794 0.00 0.00 -0.170 F ATOM 36 F LIG 1 3.417 3.333 0.894 0.00 0.00 -0.170 F ATOM 37 F LIG 1 4.506 4.425 2.432 0.00 0.00 -0.170 F ENDBRANCH 33 34 ENDBRANCH 24 33 ENDBRANCH 6 20 TORSDOF 5