REMARK Name = BDB028063 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.431 -0.630 -0.253 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.689 -1.440 -0.063 0.00 0.00 +0.253 C ATOM 3 O LIG 1 0.822 -2.558 0.397 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.843 -0.678 -0.559 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.175 -1.047 -0.582 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.100 -0.134 -1.106 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.647 1.117 -1.594 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.287 1.477 -1.565 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.395 0.550 -1.035 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.087 0.638 -0.865 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.191 -2.541 1.049 0.00 0.00 +0.121 A ATOM 12 N LIG 1 -1.950 -2.174 0.701 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -1.749 -0.988 0.106 0.00 0.00 +0.130 A ATOM 14 C LIG 1 -2.818 -0.127 -0.151 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -4.137 -0.477 0.196 0.00 0.00 -0.030 A ATOM 16 C LIG 1 -4.288 -1.724 0.822 0.00 0.00 +0.048 A BRANCH 15 17 ATOM 17 C LIG 1 -5.398 0.487 -0.072 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -5.390 1.286 -1.409 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -6.778 0.952 -1.653 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -6.654 -0.171 -0.733 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -5.619 1.388 1.163 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C LIG 1 -7.026 1.780 1.453 0.00 0.00 +0.134 A ATOM 23 N LIG 1 -7.680 2.897 1.001 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -7.184 3.955 0.166 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -8.944 2.825 1.504 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -9.065 1.743 2.234 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -7.860 1.087 2.205 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 11 28 ATOM 28 N LIG 1 -3.289 -3.775 1.681 0.00 0.00 -0.329 N ATOM 29 H LIG 1 -2.326 -4.118 1.708 0.00 0.00 +0.147 HD BRANCH 28 31 ATOM 30 C LIG 1 -3.695 -5.272 -0.242 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -4.201 -4.751 1.095 0.00 0.00 +0.099 C ENDBRANCH 28 31 ENDBRANCH 11 28 ENDBRANCH 1 13 BRANCH 8 32 ATOM 32 C LIG 1 1.808 2.810 -2.071 0.00 0.00 +0.418 C ATOM 33 F LIG 1 2.780 3.574 -2.635 0.00 0.00 -0.166 F ATOM 34 F LIG 1 1.256 3.565 -1.081 0.00 0.00 -0.166 F ATOM 35 F LIG 1 0.833 2.679 -3.014 0.00 0.00 -0.166 F ENDBRANCH 8 32 BRANCH 6 36 ATOM 36 C LIG 1 5.575 -0.481 -1.155 0.00 0.00 +0.119 C BRANCH 36 37 ATOM 37 N LIG 1 6.415 0.457 -0.390 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 7.846 0.288 -0.711 0.00 0.00 +0.093 C ATOM 39 C LIG 1 8.644 -0.357 0.419 0.00 0.00 +0.069 C ATOM 40 C LIG 1 10.099 -0.596 0.020 0.00 0.00 +0.015 C ATOM 41 C LIG 1 8.540 0.525 1.659 0.00 0.00 +0.254 C ATOM 42 F LIG 1 9.456 1.530 1.603 0.00 0.00 -0.205 F ATOM 43 F LIG 1 8.869 -0.218 2.750 0.00 0.00 -0.205 F ATOM 44 C LIG 1 7.170 1.147 1.864 0.00 0.00 +0.091 C ATOM 45 C LIG 1 6.118 0.405 1.053 0.00 0.00 +0.090 C ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 9