REMARK Name = BDB027270 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.021 2.159 -0.115 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -1.506 2.344 -1.412 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -1.669 3.596 -2.047 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.300 4.648 -1.387 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -2.791 4.493 -0.141 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 -2.629 3.286 0.453 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.454 5.997 -1.966 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -1.444 6.585 -2.747 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -1.592 7.880 -3.246 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -0.597 8.426 -3.956 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -2.748 8.602 -2.999 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -2.881 9.850 -3.473 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -3.768 8.051 -2.233 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -3.614 6.762 -1.712 0.00 0.00 +0.013 A ENDBRANCH 4 7 BRANCH 1 17 ATOM 15 C LIG 1 -4.148 -0.199 0.724 0.00 0.00 +0.092 C ATOM 16 C LIG 1 -2.724 -0.192 0.100 0.00 0.00 +0.134 C ATOM 17 N LIG 1 -1.904 0.948 0.561 0.00 0.00 -0.326 N ATOM 18 C LIG 1 -1.627 0.944 2.008 0.00 0.00 +0.105 C ATOM 19 C LIG 1 -2.780 0.334 2.820 0.00 0.00 +0.021 C ATOM 20 C LIG 1 -4.139 0.463 2.130 0.00 0.00 +0.033 C BRANCH 15 21 ATOM 21 N LIG 1 -5.129 0.544 -0.109 0.00 0.00 -0.318 NA ATOM 22 H LIG 1 -6.002 0.655 0.413 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 -4.777 1.493 -0.256 0.00 0.00 +0.119 HD ENDBRANCH 15 21 BRANCH 15 24 ATOM 24 C LIG 1 -4.601 -1.687 0.853 0.00 0.00 +0.158 C ATOM 25 O LIG 1 -4.384 -2.309 1.898 0.00 0.00 -0.295 OA BRANCH 24 26 ATOM 26 C LIG 1 -5.303 -2.382 -0.337 0.00 0.00 +0.057 C ATOM 27 C LIG 1 -4.353 -2.568 -1.518 0.00 0.00 +0.016 C BRANCH 26 29 ATOM 28 C LIG 1 -5.021 -4.896 0.247 0.00 0.00 +0.008 C ATOM 29 C LIG 1 -5.986 -3.711 0.112 0.00 0.00 -0.007 C ATOM 30 C LIG 1 -7.127 -4.092 -0.841 0.00 0.00 +0.008 C ENDBRANCH 26 29 ENDBRANCH 24 26 ENDBRANCH 15 24 ENDBRANCH 1 17 BRANCH 2 31 ATOM 31 C LIG 1 -0.713 1.282 -2.145 0.00 0.00 +0.161 C BRANCH 31 32 ATOM 32 N LIG 1 0.481 0.875 -1.425 0.00 0.00 -0.310 N ATOM 33 C LIG 1 0.799 -0.400 -1.041 0.00 0.00 +0.166 A ATOM 34 C LIG 1 2.022 -0.285 -0.394 0.00 0.00 +0.149 A ATOM 35 C LIG 1 2.556 -1.466 0.156 0.00 0.00 +0.171 A ATOM 36 N LIG 1 1.827 -2.614 0.020 0.00 0.00 -0.217 NA ATOM 37 C LIG 1 0.662 -2.578 -0.655 0.00 0.00 +0.225 A ATOM 38 N LIG 1 2.449 1.029 -0.400 0.00 0.00 -0.231 NA ATOM 39 N LIG 1 0.075 -1.517 -1.233 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 1.511 1.694 -1.040 0.00 0.00 +0.202 A BRANCH 35 41 ATOM 41 N LIG 1 3.789 -1.496 0.847 0.00 0.00 -0.122 N ATOM 42 C LIG 1 3.909 -2.357 1.923 0.00 0.00 +0.418 C ATOM 43 O LIG 1 2.977 -2.721 2.635 0.00 0.00 -0.225 OA ATOM 44 C LIG 1 4.839 -0.664 0.497 0.00 0.00 +0.418 C ATOM 45 O LIG 1 5.697 -0.248 1.273 0.00 0.00 -0.225 OA BRANCH 42 46 ATOM 46 O LIG 1 5.200 -2.746 2.143 0.00 0.00 -0.444 OA BRANCH 46 47 ATOM 47 C LIG 1 5.553 -3.625 3.237 0.00 0.00 +0.107 C ATOM 48 C LIG 1 4.865 -4.990 3.114 0.00 0.00 +0.055 C ATOM 49 C LIG 1 5.270 -2.961 4.588 0.00 0.00 +0.055 C ATOM 50 C LIG 1 7.069 -3.828 3.092 0.00 0.00 +0.055 C ENDBRANCH 46 47 ENDBRANCH 42 46 BRANCH 44 51 ATOM 51 O LIG 1 4.859 -0.389 -0.841 0.00 0.00 -0.444 OA BRANCH 51 52 ATOM 52 C LIG 1 5.905 0.422 -1.436 0.00 0.00 +0.107 C ATOM 53 C LIG 1 5.537 0.493 -2.925 0.00 0.00 +0.055 C ATOM 54 C LIG 1 5.916 1.844 -0.869 0.00 0.00 +0.055 C ATOM 55 C LIG 1 7.270 -0.260 -1.301 0.00 0.00 +0.055 C ENDBRANCH 51 52 ENDBRANCH 44 51 ENDBRANCH 35 41 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 13