REMARK Name = BDB062839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.544 1.904 2.171 0.00 0.00 +0.042 A ATOM 2 C LIG 1 0.620 3.267 2.478 0.00 0.00 -0.038 A ATOM 3 C LIG 1 1.486 3.785 3.590 0.00 0.00 +0.044 C ATOM 4 C LIG 1 -0.168 4.155 1.733 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -1.009 3.704 0.694 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -1.814 4.722 -0.070 0.00 0.00 +0.045 C ATOM 7 C LIG 1 -1.082 2.328 0.400 0.00 0.00 +0.031 A ATOM 8 C LIG 1 -0.304 1.442 1.157 0.00 0.00 +0.036 A ENDROOT BRANCH 1 13 ATOM 9 N LIG 1 4.355 -1.402 0.815 0.00 0.00 -0.326 N ATOM 10 C LIG 1 3.564 -1.936 1.959 0.00 0.00 +0.124 C ATOM 11 C LIG 1 3.074 -0.841 2.921 0.00 0.00 +0.127 C ATOM 12 N LIG 1 2.337 0.217 2.226 0.00 0.00 -0.295 N ATOM 13 C LIG 1 1.345 0.905 2.915 0.00 0.00 +0.247 C ATOM 14 O LIG 1 1.091 0.720 4.102 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 2.790 0.545 0.864 0.00 0.00 +0.127 C ATOM 16 C LIG 1 4.226 0.067 0.592 0.00 0.00 +0.124 C BRANCH 9 18 ATOM 17 C LIG 1 6.320 -2.167 -0.484 0.00 0.00 +0.060 A ATOM 18 C LIG 1 5.715 -1.794 0.747 0.00 0.00 +0.042 A ATOM 19 C LIG 1 6.529 -1.755 1.899 0.00 0.00 +0.026 A ATOM 20 C LIG 1 7.886 -2.078 1.840 0.00 0.00 +0.040 A ATOM 21 C LIG 1 8.453 -2.434 0.625 0.00 0.00 +0.124 A ATOM 22 F LIG 1 9.756 -2.738 0.572 0.00 0.00 -0.205 F ATOM 23 C LIG 1 7.690 -2.479 -0.531 0.00 0.00 +0.053 A BRANCH 17 27 ATOM 24 C LIG 1 3.390 -2.407 -2.886 0.00 0.00 +0.128 C ATOM 25 N LIG 1 4.217 -2.413 -1.711 0.00 0.00 -0.314 N ATOM 26 H LIG 1 3.803 -2.239 -0.797 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 5.584 -2.281 -1.785 0.00 0.00 +0.246 C ATOM 28 O LIG 1 6.196 -2.269 -2.849 0.00 0.00 -0.270 OA ENDBRANCH 17 27 ENDBRANCH 9 18 ENDBRANCH 1 13 BRANCH 7 29 ATOM 29 N LIG 1 -1.898 1.831 -0.628 0.00 0.00 -0.341 N ATOM 30 H LIG 1 -2.282 2.566 -1.216 0.00 0.00 +0.146 HD BRANCH 29 31 ATOM 31 C LIG 1 -2.913 0.830 -0.248 0.00 0.00 +0.073 C ATOM 32 C LIG 1 -2.941 -0.279 -1.312 0.00 0.00 +0.041 C ATOM 33 C LIG 1 -4.036 -0.043 -2.343 0.00 0.00 +0.107 C ATOM 34 N LIG 1 -5.363 0.056 -1.712 0.00 0.00 -0.329 N ATOM 35 C LIG 1 -5.405 0.518 -0.312 0.00 0.00 +0.107 C ATOM 36 C LIG 1 -4.277 1.510 -0.062 0.00 0.00 +0.041 C BRANCH 34 37 ATOM 37 C LIG 1 -6.285 -0.973 -1.972 0.00 0.00 +0.047 A ATOM 38 C LIG 1 -7.627 -0.678 -2.301 0.00 0.00 +0.073 A ATOM 39 C LIG 1 -8.548 -1.712 -2.539 0.00 0.00 +0.021 A ATOM 40 C LIG 1 -8.152 -3.045 -2.453 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -6.834 -3.353 -2.129 0.00 0.00 +0.002 A ATOM 42 C LIG 1 -5.914 -2.328 -1.891 0.00 0.00 +0.024 A BRANCH 38 43 ATOM 43 C LIG 1 -8.084 0.679 -2.433 0.00 0.00 +0.101 C ATOM 44 N LIG 1 -8.498 1.760 -2.539 0.00 0.00 -0.191 NA ENDBRANCH 38 43 ENDBRANCH 34 37 ENDBRANCH 29 31 ENDBRANCH 7 29 TORSDOF 7