REMARK Name = BDB022521 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.806 -0.916 0.231 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.804 0.461 0.553 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.603 1.115 0.840 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.620 0.422 0.811 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.607 -0.944 0.487 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.590 -1.607 0.203 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.657 -4.609 -0.652 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -4.320 -4.112 -0.966 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -3.469 -4.014 0.240 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -3.409 -2.619 0.903 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -3.048 -1.541 -0.053 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -3.155 -1.933 -1.482 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -4.401 -2.820 -1.685 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 1.885 1.111 1.107 0.00 0.00 +0.018 A ATOM 15 C LIG 1 2.110 1.739 2.340 0.00 0.00 +0.131 A ATOM 16 F LIG 1 1.167 1.711 3.295 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.308 2.391 2.621 0.00 0.00 +0.039 A ATOM 18 C LIG 1 4.317 2.427 1.661 0.00 0.00 +0.008 A ATOM 19 C LIG 1 4.133 1.810 0.415 0.00 0.00 -0.033 A ATOM 20 C LIG 1 2.916 1.159 0.150 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 5.222 1.861 -0.633 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.489 1.286 -0.181 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 7.220 1.524 -0.856 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 6.470 -0.179 -0.022 0.00 0.00 +0.058 C ATOM 25 C LIG 1 7.674 -0.575 0.841 0.00 0.00 +0.047 C ATOM 26 C LIG 1 9.004 -0.314 0.130 0.00 0.00 +0.161 C ATOM 27 O LIG 1 8.887 -0.305 -1.296 0.00 0.00 -0.380 OA ATOM 28 C LIG 1 7.976 -1.290 -1.768 0.00 0.00 +0.161 C ATOM 29 C LIG 1 6.547 -0.938 -1.360 0.00 0.00 +0.047 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 30 ATOM 30 N LIG 1 -3.072 1.081 0.569 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -3.812 0.415 0.353 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -3.376 2.386 0.858 0.00 0.00 +0.250 C ATOM 33 O LIG 1 -2.605 3.292 1.146 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -4.844 2.646 0.852 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -5.680 2.609 -0.343 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -6.996 2.883 -0.232 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -7.594 3.216 1.085 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -8.790 3.449 1.196 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -6.722 3.243 2.144 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -7.124 3.490 3.042 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -5.380 2.974 2.039 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -5.048 2.298 -1.662 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -5.899 2.511 -2.702 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.947 3.045 -1.909 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -4.683 0.993 -1.738 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 8