REMARK Name = BDB025812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.842 -0.990 -0.124 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.502 0.375 -0.281 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.836 0.781 -0.276 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.877 -0.152 -0.113 0.00 0.00 +0.021 A ATOM 5 C LIG 1 1.515 -1.501 0.036 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.461 -2.438 0.207 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.185 -1.921 0.031 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -4.111 -3.503 1.877 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.180 -2.065 1.338 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.888 -1.940 0.049 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -6.281 -2.358 0.073 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.144 -2.544 -1.074 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -2.598 -2.478 -0.952 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -2.210 -1.340 -0.105 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -2.747 -1.428 1.282 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 3.287 0.280 -0.103 0.00 0.00 +0.003 A ATOM 17 C LIG 1 4.285 -0.410 -0.796 0.00 0.00 +0.123 A ATOM 18 N LIG 1 5.596 -0.062 -0.835 0.00 0.00 -0.221 NA ATOM 19 C LIG 1 5.950 1.034 -0.140 0.00 0.00 +0.215 A ATOM 20 C LIG 1 5.051 1.803 0.578 0.00 0.00 +0.068 A ATOM 21 C LIG 1 3.710 1.419 0.596 0.00 0.00 +0.015 A BRANCH 19 22 ATOM 22 O LIG 1 7.259 1.469 -0.132 0.00 0.00 -0.476 OA BRANCH 22 23 ATOM 23 C LIG 1 8.201 0.583 -0.738 0.00 0.00 +0.234 C BRANCH 23 24 ATOM 24 C LIG 1 8.800 -0.315 0.303 0.00 0.00 +0.027 C ATOM 25 C LIG 1 9.588 -1.533 -0.108 0.00 0.00 +0.007 C ATOM 26 C LIG 1 8.247 -1.695 0.553 0.00 0.00 +0.007 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 4 16 BRANCH 2 27 ATOM 27 N LIG 1 -1.594 1.248 -0.466 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -2.483 0.747 -0.479 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -1.581 2.610 -0.618 0.00 0.00 +0.250 C ATOM 30 O LIG 1 -0.618 3.363 -0.614 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 -2.950 3.158 -0.814 0.00 0.00 +0.065 A ATOM 32 C LIG 1 -3.824 3.528 0.291 0.00 0.00 +0.073 A ATOM 33 C LIG 1 -5.056 4.006 0.023 0.00 0.00 +0.083 A ATOM 34 C LIG 1 -5.519 4.159 -1.380 0.00 0.00 +0.249 A ATOM 35 O LIG 1 -6.637 4.586 -1.635 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -4.618 3.793 -2.349 0.00 0.00 -0.328 N ATOM 37 H LIG 1 -4.930 3.907 -3.307 0.00 0.00 +0.168 HD ATOM 38 C LIG 1 -3.362 3.305 -2.083 0.00 0.00 +0.099 A BRANCH 32 39 ATOM 39 C LIG 1 -3.314 3.372 1.690 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -2.188 4.089 1.917 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -3.035 2.076 1.982 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -4.223 3.779 2.616 0.00 0.00 -0.166 F ENDBRANCH 32 39 ENDBRANCH 29 31 ENDBRANCH 2 27 TORSDOF 8