REMARK Name = BDB022562 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.766 0.719 -0.584 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.331 -0.578 -0.210 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.152 -1.115 -0.737 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.640 -0.376 -1.631 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.217 0.914 -1.981 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.968 1.452 -1.468 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 -4.484 4.363 1.459 0.00 0.00 +0.026 C ATOM 8 C LIG 1 -4.496 3.009 0.738 0.00 0.00 +0.071 C ATOM 9 N LIG 1 -5.450 2.885 -0.393 0.00 0.00 -0.297 NA ATOM 10 C LIG 1 -6.012 4.113 -0.930 0.00 0.00 +0.105 C ATOM 11 C LIG 1 -5.040 1.895 -1.421 0.00 0.00 +0.071 C ATOM 12 C LIG 1 -4.372 2.492 -2.673 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -4.176 0.736 -0.846 0.00 0.00 +0.123 C ATOM 14 N LIG 1 -2.991 1.202 -0.080 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -3.040 2.606 0.371 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 1.885 -0.935 -2.178 0.00 0.00 +0.018 A ATOM 17 C LIG 1 1.892 -2.123 -2.926 0.00 0.00 +0.134 A ATOM 18 F LIG 1 0.743 -2.768 -3.178 0.00 0.00 -0.205 F ATOM 19 C LIG 1 3.068 -2.655 -3.443 0.00 0.00 +0.077 A ATOM 20 C LIG 1 4.269 -1.999 -3.211 0.00 0.00 +0.131 A ATOM 21 F LIG 1 5.393 -2.514 -3.730 0.00 0.00 -0.205 F ATOM 22 C LIG 1 4.318 -0.815 -2.469 0.00 0.00 +0.002 A ATOM 23 C LIG 1 3.116 -0.290 -1.960 0.00 0.00 +0.019 A BRANCH 22 24 ATOM 24 C LIG 1 5.633 -0.130 -2.204 0.00 0.00 +0.119 C BRANCH 24 25 ATOM 25 N LIG 1 6.410 -0.734 -1.123 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 7.355 -0.358 -1.148 0.00 0.00 +0.123 HD BRANCH 25 27 ATOM 27 C LIG 1 5.846 -0.599 0.227 0.00 0.00 +0.054 C ATOM 28 C LIG 1 6.652 -1.497 1.187 0.00 0.00 +0.019 C ATOM 29 C LIG 1 8.060 -0.970 1.472 0.00 0.00 +0.002 C ATOM 30 C LIG 1 8.032 0.473 1.967 0.00 0.00 +0.000 C ATOM 31 C LIG 1 7.250 1.386 1.028 0.00 0.00 +0.002 C ATOM 32 C LIG 1 5.845 0.845 0.762 0.00 0.00 +0.019 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 4 16 BRANCH 2 33 ATOM 33 N LIG 1 -2.141 -1.249 0.733 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -2.933 -0.681 1.024 0.00 0.00 +0.155 HD ATOM 35 C LIG 1 -1.945 -2.480 1.304 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -1.021 -3.261 1.130 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -3.021 -2.818 2.276 0.00 0.00 +0.065 A ATOM 38 C LIG 1 -4.329 -3.323 1.879 0.00 0.00 +0.073 A ATOM 39 C LIG 1 -5.242 -3.600 2.832 0.00 0.00 +0.083 A ATOM 40 C LIG 1 -4.923 -3.396 4.268 0.00 0.00 +0.249 A ATOM 41 O LIG 1 -5.748 -3.633 5.140 0.00 0.00 -0.268 OA ATOM 42 N LIG 1 -3.660 -2.931 4.538 0.00 0.00 -0.328 N ATOM 43 H LIG 1 -3.436 -2.807 5.520 0.00 0.00 +0.168 HD ATOM 44 C LIG 1 -2.724 -2.650 3.574 0.00 0.00 +0.099 A BRANCH 38 45 ATOM 45 C LIG 1 -4.604 -3.539 0.424 0.00 0.00 +0.418 C ATOM 46 F LIG 1 -3.696 -4.351 -0.166 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -4.612 -2.368 -0.262 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -5.822 -4.106 0.212 0.00 0.00 -0.166 F ENDBRANCH 38 45 ENDBRANCH 35 37 ENDBRANCH 2 33 TORSDOF 8