REMARK Name = BDB042961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.482 1.863 -1.371 0.00 0.00 +0.280 A ATOM 2 C LIG 1 3.106 1.610 -1.264 0.00 0.00 +0.187 A ATOM 3 N LIG 1 2.390 1.247 -2.353 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 3.083 1.145 -3.497 0.00 0.00 +0.247 A ATOM 5 N LIG 1 4.391 1.422 -3.656 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 5.104 1.804 -2.571 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.415 1.819 -0.049 0.00 0.00 -0.310 N ATOM 8 C LIG 1 1.414 0.766 0.252 0.00 0.00 +0.116 C ATOM 9 C LIG 1 0.102 1.517 0.484 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -0.935 1.376 -0.668 0.00 0.00 +0.094 C ATOM 11 N LIG 1 -1.600 0.339 0.137 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 -0.981 0.842 1.367 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.527 2.934 0.837 0.00 0.00 +0.030 C ATOM 14 C LIG 1 1.740 3.127 -0.067 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 -3.077 0.348 0.050 0.00 0.00 +0.062 C BRANCH 15 16 ATOM 16 C LIG 1 -3.785 1.649 0.595 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -4.893 2.136 -0.350 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -4.300 1.579 2.038 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 -3.613 -1.021 0.628 0.00 0.00 +0.005 C ATOM 20 C LIG 1 -2.792 -2.220 0.104 0.00 0.00 +0.009 C BRANCH 19 21 ATOM 21 C LIG 1 -5.111 -1.249 0.290 0.00 0.00 +0.020 C BRANCH 21 22 ATOM 22 C LIG 1 -5.718 -2.499 0.947 0.00 0.00 +0.084 C BRANCH 22 23 ATOM 23 N LIG 1 -7.181 -2.593 0.950 0.00 0.00 -0.303 NA ATOM 24 C LIG 1 -7.833 -1.670 1.866 0.00 0.00 +0.105 C BRANCH 23 25 ATOM 25 C LIG 1 -7.813 -2.687 -0.373 0.00 0.00 +0.112 C BRANCH 25 26 ATOM 26 C LIG 1 -8.201 -1.383 -1.094 0.00 0.00 +0.174 C BRANCH 26 27 ATOM 27 O LIG 1 -8.804 -1.714 -2.351 0.00 0.00 -0.382 OA ATOM 28 C LIG 1 -9.144 -0.549 -3.090 0.00 0.00 +0.194 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 29 ATOM 29 O LIG 1 5.293 2.284 -0.342 0.00 0.00 -0.434 OA BRANCH 29 31 ATOM 30 C LIG 1 5.379 0.246 1.039 0.00 0.00 +0.082 A ATOM 31 C LIG 1 5.204 1.627 0.863 0.00 0.00 +0.143 A ATOM 32 C LIG 1 5.011 2.444 1.986 0.00 0.00 +0.050 A ATOM 33 C LIG 1 4.930 1.880 3.259 0.00 0.00 +0.042 A ATOM 34 C LIG 1 5.054 0.503 3.409 0.00 0.00 +0.124 A ATOM 35 F LIG 1 4.977 -0.035 4.633 0.00 0.00 -0.205 F ATOM 36 C LIG 1 5.277 -0.322 2.315 0.00 0.00 +0.055 A BRANCH 30 38 ATOM 37 N LIG 1 6.948 -0.759 -0.593 0.00 0.00 -0.295 N ATOM 38 C LIG 1 5.651 -0.679 -0.075 0.00 0.00 +0.250 C ATOM 39 O LIG 1 4.703 -1.366 -0.446 0.00 0.00 -0.270 OA BRANCH 37 40 ATOM 40 C LIG 1 7.249 -1.741 -1.655 0.00 0.00 +0.070 C ATOM 41 C LIG 1 6.525 -1.423 -2.963 0.00 0.00 +0.028 C ATOM 42 C LIG 1 7.004 -3.187 -1.216 0.00 0.00 +0.028 C ENDBRANCH 37 40 BRANCH 37 44 ATOM 43 C LIG 1 8.893 -0.787 0.944 0.00 0.00 +0.024 C ATOM 44 C LIG 1 8.086 0.008 -0.070 0.00 0.00 +0.105 C ENDBRANCH 37 44 ENDBRANCH 30 38 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 15