REMARK Name = BDB026096 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.216 -1.286 0.014 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.660 0.014 -0.001 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.679 0.215 0.351 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.506 -0.861 0.727 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.931 -2.141 0.728 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.662 -3.209 1.084 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.402 -2.360 0.379 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -3.684 -4.461 -2.491 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.601 -3.584 -1.236 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.900 -3.348 -0.550 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -6.059 -3.230 -1.431 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.836 -2.175 0.356 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.410 -1.828 0.830 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -2.579 -1.443 -0.339 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -2.801 -2.284 -1.546 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 2.911 -0.643 1.101 0.00 0.00 +0.021 A ATOM 17 C LIG 1 3.341 0.415 1.877 0.00 0.00 +0.124 A ATOM 18 N LIG 1 4.627 0.642 2.232 0.00 0.00 -0.222 NA ATOM 19 C LIG 1 5.559 -0.220 1.801 0.00 0.00 +0.218 A ATOM 20 N LIG 1 5.248 -1.284 1.044 0.00 0.00 -0.222 NA ATOM 21 C LIG 1 3.948 -1.469 0.717 0.00 0.00 +0.124 A BRANCH 19 22 ATOM 22 N LIG 1 6.875 -0.027 2.168 0.00 0.00 -0.295 N ATOM 23 C LIG 1 7.297 1.302 2.619 0.00 0.00 +0.136 C ATOM 24 C LIG 1 8.467 1.802 1.755 0.00 0.00 +0.179 C ATOM 25 O LIG 1 9.614 0.936 1.768 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 9.282 -0.446 1.977 0.00 0.00 +0.179 C ATOM 27 C LIG 1 7.883 -0.828 1.470 0.00 0.00 +0.136 C ENDBRANCH 19 22 ENDBRANCH 4 16 BRANCH 2 28 ATOM 28 N LIG 1 -1.540 1.047 -0.395 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.465 0.683 -0.623 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.261 2.384 -0.542 0.00 0.00 +0.249 C ATOM 31 O LIG 1 -0.189 2.948 -0.370 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.400 3.200 -1.023 0.00 0.00 +0.051 A ATOM 33 C LIG 1 -3.599 3.329 -0.302 0.00 0.00 +0.070 A ATOM 34 C LIG 1 -4.614 4.135 -0.844 0.00 0.00 +0.053 A ATOM 35 C LIG 1 -4.419 4.795 -2.056 0.00 0.00 +0.144 A ATOM 36 F LIG 1 -5.405 5.571 -2.532 0.00 0.00 -0.204 F ATOM 37 C LIG 1 -3.234 4.657 -2.789 0.00 0.00 +0.061 A ATOM 38 C LIG 1 -2.209 3.890 -2.235 0.00 0.00 +0.039 A BRANCH 33 39 ATOM 39 C LIG 1 -3.815 2.642 1.018 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -4.096 1.320 0.856 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -4.869 3.151 1.717 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -2.752 2.713 1.859 0.00 0.00 -0.166 F ENDBRANCH 33 39 BRANCH 37 43 ATOM 43 N LIG 1 -2.998 5.433 -3.930 0.00 0.00 -0.356 N ATOM 44 H LIG 1 -3.849 5.757 -4.385 0.00 0.00 +0.142 HD ATOM 45 H LIG 1 -2.314 5.056 -4.579 0.00 0.00 +0.142 HD ENDBRANCH 37 43 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 7