REMARK Name = BDB044402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.095 0.291 0.502 0.00 0.00 +0.146 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.302 0.172 -0.311 0.00 0.00 -0.304 N ATOM 3 H LIG 1 -1.333 -0.580 -0.999 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.387 0.993 -0.131 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.390 1.906 0.698 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.620 0.698 -1.009 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 -4.702 1.512 -0.450 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -4.420 2.216 0.227 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -6.019 1.136 -0.559 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -6.379 0.206 -1.279 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -7.010 1.991 0.256 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -8.362 1.565 -0.073 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -8.492 0.666 -0.526 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -9.443 2.373 0.063 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -9.405 3.506 0.516 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -10.540 1.722 -0.382 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -11.836 2.375 -0.380 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -12.806 1.320 -0.934 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -11.843 3.589 -1.318 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -12.277 2.747 1.042 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -6.725 1.967 1.771 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -6.559 0.588 2.372 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -5.286 0.116 2.726 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -5.128 -1.161 3.267 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.239 -1.980 3.458 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.509 -1.519 3.118 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.670 -0.240 2.581 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -3.383 1.043 -2.486 0.00 0.00 +0.067 C BRANCH 28 29 ATOM 29 C LIG 1 -2.576 0.003 -3.227 0.00 0.00 -0.045 A ATOM 30 C LIG 1 -1.299 0.307 -3.719 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -0.542 -0.670 -4.366 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -1.056 -1.954 -4.536 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -2.333 -2.261 -4.069 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -3.092 -1.287 -3.422 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C LIG 1 1.089 -0.269 -0.287 0.00 0.00 +0.231 C ATOM 36 O LIG 1 0.947 -1.221 -1.065 0.00 0.00 -0.289 OA BRANCH 35 37 ATOM 37 C LIG 1 2.437 0.393 -0.059 0.00 0.00 +0.381 C ATOM 38 F LIG 1 2.304 1.625 0.528 0.00 0.00 -0.187 F ATOM 39 F LIG 1 3.041 0.664 -1.268 0.00 0.00 -0.187 F BRANCH 37 42 ATOM 40 N LIG 1 4.614 -0.683 0.275 0.00 0.00 -0.304 N ATOM 41 H LIG 1 4.760 -0.424 -0.696 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 3.344 -0.502 0.797 0.00 0.00 +0.291 C ATOM 43 O LIG 1 2.993 -0.978 1.875 0.00 0.00 -0.269 OA BRANCH 40 44 ATOM 44 C LIG 1 5.609 -1.519 0.912 0.00 0.00 +0.096 C BRANCH 44 46 ATOM 45 C LIG 1 7.347 0.137 -0.006 0.00 0.00 -0.015 C ATOM 46 C LIG 1 6.999 -1.038 0.556 0.00 0.00 -0.008 C BRANCH 45 47 ATOM 47 C LIG 1 8.743 0.608 -0.382 0.00 0.00 +0.124 C BRANCH 47 48 ATOM 48 C LIG 1 9.764 -0.530 -0.466 0.00 0.00 +0.314 C ATOM 49 O LIG 1 9.908 -1.235 -1.460 0.00 0.00 -0.250 OA BRANCH 48 51 ATOM 50 C LIG 1 11.367 -1.793 0.681 0.00 0.00 +0.280 C ATOM 51 O LIG 1 10.420 -0.725 0.714 0.00 0.00 -0.468 OA ENDBRANCH 48 51 ENDBRANCH 47 48 BRANCH 47 52 ATOM 52 C LIG 1 9.186 1.772 0.522 0.00 0.00 +0.054 C BRANCH 52 53 ATOM 53 C LIG 1 10.378 2.530 -0.018 0.00 0.00 -0.046 A ATOM 54 C LIG 1 11.636 2.405 0.586 0.00 0.00 +0.003 A ATOM 55 C LIG 1 12.736 3.100 0.082 0.00 0.00 +0.000 A ATOM 56 C LIG 1 12.591 3.927 -1.030 0.00 0.00 +0.000 A ATOM 57 C LIG 1 11.345 4.062 -1.638 0.00 0.00 +0.000 A ATOM 58 C LIG 1 10.243 3.369 -1.134 0.00 0.00 +0.003 A ENDBRANCH 52 53 ENDBRANCH 47 52 ENDBRANCH 45 47 ENDBRANCH 44 46 BRANCH 44 59 ATOM 59 C LIG 1 5.373 -3.015 0.606 0.00 0.00 +0.029 C BRANCH 59 60 ATOM 60 C LIG 1 5.179 -3.422 -0.873 0.00 0.00 -0.015 C ATOM 61 C LIG 1 4.797 -4.905 -0.941 0.00 0.00 +0.007 C ATOM 62 C LIG 1 6.410 -3.178 -1.745 0.00 0.00 +0.007 C ENDBRANCH 59 60 ENDBRANCH 44 59 ENDBRANCH 40 44 ENDBRANCH 37 42 ENDBRANCH 35 37 ENDBRANCH 1 35 BRANCH 1 63 ATOM 63 C LIG 1 -0.250 -0.344 1.893 0.00 0.00 +0.033 C BRANCH 63 64 ATOM 64 C LIG 1 -0.309 -1.888 1.969 0.00 0.00 -0.015 C ATOM 65 C LIG 1 -1.528 -2.492 1.272 0.00 0.00 +0.007 C ATOM 66 C LIG 1 -0.308 -2.319 3.442 0.00 0.00 +0.007 C ENDBRANCH 63 64 ENDBRANCH 1 63 TORSDOF 25