REMARK Name = BDB026045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.386 -1.584 -0.807 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -2.575 -0.457 -0.540 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -1.205 -0.481 -0.828 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -0.601 -1.617 -1.396 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -1.424 -2.728 -1.643 0.00 0.00 +0.133 A ATOM 6 F LIG 1 -0.920 -3.863 -2.153 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -2.791 -2.719 -1.357 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -8.014 -1.890 -2.439 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -7.142 -1.580 -1.212 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -7.541 -2.385 -0.013 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -8.915 -2.077 0.399 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -6.575 -2.144 1.108 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -6.848 -3.050 2.318 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -5.095 -2.370 0.677 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -4.768 -1.506 -0.480 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -5.657 -1.818 -1.620 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 0.845 -1.620 -1.688 0.00 0.00 -0.023 C ATOM 18 C LIG 1 1.801 -0.617 -1.090 0.00 0.00 +0.143 C ATOM 19 N LIG 1 3.086 -1.120 -1.538 0.00 0.00 -0.292 N ATOM 20 C LIG 1 2.973 -2.136 -2.559 0.00 0.00 +0.136 C ATOM 21 C LIG 1 1.511 -2.449 -2.510 0.00 0.00 -0.002 C BRANCH 19 22 ATOM 22 C LIG 1 4.187 -0.309 -1.501 0.00 0.00 +0.218 A ATOM 23 N LIG 1 4.137 0.813 -0.764 0.00 0.00 -0.222 NA ATOM 24 C LIG 1 5.238 1.589 -0.728 0.00 0.00 +0.120 A ATOM 25 C LIG 1 6.405 1.302 -1.397 0.00 0.00 +0.003 A ATOM 26 C LIG 1 6.359 0.135 -2.125 0.00 0.00 +0.120 A ATOM 27 N LIG 1 5.281 -0.672 -2.192 0.00 0.00 -0.222 NA BRANCH 25 28 ATOM 28 C LIG 1 7.609 2.191 -1.356 0.00 0.00 +0.122 C BRANCH 28 29 ATOM 29 N LIG 1 8.603 1.943 -0.308 0.00 0.00 -0.296 NA ATOM 30 C LIG 1 9.278 0.639 -0.411 0.00 0.00 +0.100 C ATOM 31 C LIG 1 10.406 0.495 0.638 0.00 0.00 +0.099 C ATOM 32 N LIG 1 9.917 0.696 2.015 0.00 0.00 -0.303 NA ATOM 33 C LIG 1 11.016 0.618 2.974 0.00 0.00 +0.105 C ATOM 34 C LIG 1 9.230 1.999 2.110 0.00 0.00 +0.099 C ATOM 35 C LIG 1 8.102 2.143 1.061 0.00 0.00 +0.100 C ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 19 22 ENDBRANCH 4 17 BRANCH 2 36 ATOM 36 N LIG 1 -3.251 0.651 0.014 0.00 0.00 -0.280 N ATOM 37 H LIG 1 -4.246 0.458 0.131 0.00 0.00 +0.155 HD ATOM 38 C LIG 1 -2.744 1.881 0.345 0.00 0.00 +0.250 C ATOM 39 O LIG 1 -1.591 2.272 0.222 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 -3.791 2.814 0.853 0.00 0.00 +0.065 A ATOM 41 C LIG 1 -4.512 2.636 2.109 0.00 0.00 +0.073 A ATOM 42 C LIG 1 -5.433 3.552 2.473 0.00 0.00 +0.083 A ATOM 43 C LIG 1 -5.716 4.728 1.612 0.00 0.00 +0.249 A ATOM 44 O LIG 1 -6.564 5.552 1.925 0.00 0.00 -0.268 OA ATOM 45 N LIG 1 -4.970 4.817 0.463 0.00 0.00 -0.328 N ATOM 46 H LIG 1 -5.147 5.630 -0.117 0.00 0.00 +0.168 HD ATOM 47 C LIG 1 -4.026 3.893 0.088 0.00 0.00 +0.099 A BRANCH 41 48 ATOM 48 C LIG 1 -4.183 1.462 2.977 0.00 0.00 +0.418 C ATOM 49 F LIG 1 -2.855 1.325 3.194 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -4.630 0.304 2.428 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -4.769 1.548 4.201 0.00 0.00 -0.166 F ENDBRANCH 41 48 ENDBRANCH 38 40 ENDBRANCH 2 36 TORSDOF 8