REMARK Name = BDB026321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.607 -0.723 0.896 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.795 0.342 0.427 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -0.410 0.329 0.631 0.00 0.00 +0.036 A ATOM 4 C LIG 1 0.213 -0.727 1.317 0.00 0.00 +0.019 A ATOM 5 C LIG 1 -0.607 -1.766 1.780 0.00 0.00 +0.133 A ATOM 6 F LIG 1 -0.071 -2.800 2.447 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -1.988 -1.771 1.577 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -6.476 -2.441 3.030 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -5.461 -2.350 1.883 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.969 -2.919 0.604 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -7.230 -2.317 0.167 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.880 -2.808 -0.409 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.244 -3.454 -1.751 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -4.375 -1.356 -0.630 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -3.991 -0.679 0.632 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -4.911 -0.898 1.772 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 1.672 -0.731 1.534 0.00 0.00 -0.010 A ATOM 18 C LIG 1 2.331 0.404 2.042 0.00 0.00 +0.048 A ATOM 19 C LIG 1 3.712 0.402 2.239 0.00 0.00 +0.139 A ATOM 20 F LIG 1 4.294 1.511 2.718 0.00 0.00 -0.205 F ATOM 21 C LIG 1 4.468 -0.717 1.920 0.00 0.00 +0.107 A ATOM 22 C LIG 1 3.833 -1.852 1.435 0.00 0.00 +0.139 A ATOM 23 F LIG 1 4.535 -2.953 1.129 0.00 0.00 -0.205 F ATOM 24 C LIG 1 2.452 -1.862 1.237 0.00 0.00 +0.048 A BRANCH 21 25 ATOM 25 C LIG 1 5.909 -0.727 2.171 0.00 0.00 +0.252 C ATOM 26 N LIG 1 6.802 -0.599 1.094 0.00 0.00 -0.297 N ATOM 27 C LIG 1 8.220 -0.645 1.425 0.00 0.00 +0.132 C ATOM 28 O LIG 1 6.253 -0.870 3.342 0.00 0.00 -0.270 OA BRANCH 26 29 ATOM 29 C LIG 1 6.381 -0.219 -0.281 0.00 0.00 +0.076 C ATOM 30 C LIG 1 6.164 1.299 -0.430 0.00 0.00 +0.022 C ATOM 31 C LIG 1 7.423 2.084 -0.785 0.00 0.00 +0.002 C ATOM 32 C LIG 1 8.127 1.497 -2.001 0.00 0.00 +0.000 C ATOM 33 C LIG 1 8.470 0.029 -1.792 0.00 0.00 +0.002 C ATOM 34 C LIG 1 7.243 -0.801 -1.418 0.00 0.00 +0.022 C ENDBRANCH 26 29 ENDBRANCH 21 25 ENDBRANCH 4 17 BRANCH 2 35 ATOM 35 N LIG 1 -2.481 1.393 -0.221 0.00 0.00 -0.280 N ATOM 36 H LIG 1 -3.486 1.230 -0.247 0.00 0.00 +0.155 HD ATOM 37 C LIG 1 -1.967 2.563 -0.720 0.00 0.00 +0.250 C ATOM 38 O LIG 1 -0.802 2.938 -0.705 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -3.021 3.450 -1.288 0.00 0.00 +0.065 A ATOM 40 C LIG 1 -3.704 3.189 -2.550 0.00 0.00 +0.073 A ATOM 41 C LIG 1 -4.632 4.065 -2.986 0.00 0.00 +0.083 A ATOM 42 C LIG 1 -4.960 5.278 -2.197 0.00 0.00 +0.249 A ATOM 43 O LIG 1 -5.813 6.069 -2.577 0.00 0.00 -0.268 OA ATOM 44 N LIG 1 -4.252 5.440 -1.032 0.00 0.00 -0.328 N ATOM 45 H LIG 1 -4.461 6.279 -0.502 0.00 0.00 +0.168 HD ATOM 46 C LIG 1 -3.299 4.559 -0.585 0.00 0.00 +0.099 A BRANCH 40 47 ATOM 47 C LIG 1 -3.332 1.972 -3.336 0.00 0.00 +0.418 C ATOM 48 F LIG 1 -3.740 0.838 -2.710 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -3.912 1.954 -4.564 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -1.998 1.864 -3.537 0.00 0.00 -0.166 F ENDBRANCH 40 47 ENDBRANCH 37 39 ENDBRANCH 2 35 TORSDOF 7