REMARK Name = BDB022564 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.171 1.080 -0.614 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.888 -0.261 -0.263 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.633 -0.814 -0.526 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.375 -0.051 -1.140 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.085 1.280 -1.485 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.171 1.838 -1.231 0.00 0.00 +0.025 A ENDROOT BRANCH 1 13 ATOM 7 C LIG 1 -6.535 1.063 -0.640 0.00 0.00 +0.026 C ATOM 8 C LIG 1 -5.717 2.213 -1.247 0.00 0.00 +0.071 C ATOM 9 N LIG 1 -5.801 3.405 -0.357 0.00 0.00 -0.300 NA ATOM 10 C LIG 1 -5.503 4.635 -1.091 0.00 0.00 +0.105 C ATOM 11 C LIG 1 -4.900 3.253 0.811 0.00 0.00 +0.103 C ATOM 12 C LIG 1 -3.452 2.822 0.478 0.00 0.00 +0.120 C ATOM 13 N LIG 1 -3.471 1.586 -0.336 0.00 0.00 -0.326 N ATOM 14 C LIG 1 -4.267 1.747 -1.578 0.00 0.00 +0.123 C ENDBRANCH 1 13 BRANCH 4 15 ATOM 15 C LIG 1 1.704 -0.626 -1.410 0.00 0.00 +0.018 A ATOM 16 C LIG 1 1.861 -1.816 -2.137 0.00 0.00 +0.131 A ATOM 17 F LIG 1 0.789 -2.457 -2.628 0.00 0.00 -0.205 F ATOM 18 C LIG 1 3.120 -2.359 -2.395 0.00 0.00 +0.040 A ATOM 19 C LIG 1 4.265 -1.719 -1.922 0.00 0.00 +0.016 A ATOM 20 C LIG 1 4.141 -0.537 -1.183 0.00 0.00 +0.037 A ATOM 21 C LIG 1 2.869 0.007 -0.941 0.00 0.00 +0.024 A BRANCH 20 22 ATOM 22 C LIG 1 5.329 0.190 -0.660 0.00 0.00 +0.244 C ATOM 23 N LIG 1 6.426 -0.586 -0.343 0.00 0.00 -0.308 N ATOM 24 H LIG 1 6.287 -1.583 -0.245 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 5.284 1.405 -0.507 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 7.597 -0.009 0.305 0.00 0.00 +0.073 C ATOM 27 C LIG 1 7.376 0.146 1.813 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.559 0.840 2.493 0.00 0.00 +0.002 C ATOM 29 C LIG 1 9.894 0.615 1.782 0.00 0.00 +0.000 C ATOM 30 C LIG 1 9.938 -0.733 1.075 0.00 0.00 +0.002 C ATOM 31 C LIG 1 8.843 -0.861 0.013 0.00 0.00 +0.022 C ENDBRANCH 23 26 ENDBRANCH 20 22 ENDBRANCH 4 15 BRANCH 2 32 ATOM 32 N LIG 1 -2.949 -0.957 0.352 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -3.780 -0.374 0.431 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -2.963 -2.239 0.836 0.00 0.00 +0.250 C ATOM 35 O LIG 1 -2.042 -3.042 0.885 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -4.295 -2.606 1.388 0.00 0.00 +0.065 A ATOM 37 C LIG 1 -5.440 -2.953 0.554 0.00 0.00 +0.073 A ATOM 38 C LIG 1 -6.613 -3.259 1.145 0.00 0.00 +0.083 A ATOM 39 C LIG 1 -6.741 -3.247 2.623 0.00 0.00 +0.249 A ATOM 40 O LIG 1 -7.804 -3.514 3.169 0.00 0.00 -0.268 OA ATOM 41 N LIG 1 -5.603 -2.923 3.319 0.00 0.00 -0.328 N ATOM 42 H LIG 1 -5.687 -2.929 4.330 0.00 0.00 +0.168 HD ATOM 43 C LIG 1 -4.404 -2.612 2.726 0.00 0.00 +0.099 A BRANCH 37 44 ATOM 44 C LIG 1 -5.263 -2.985 -0.932 0.00 0.00 +0.418 C ATOM 45 F LIG 1 -6.377 -3.433 -1.570 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -5.014 -1.750 -1.435 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -4.249 -3.794 -1.319 0.00 0.00 -0.166 F ENDBRANCH 37 44 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 7