REMARK Name = BDB030690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.577 -1.845 0.736 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.907 -0.656 0.363 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -0.511 -0.611 0.324 0.00 0.00 +0.053 A ATOM 4 C LIG 1 0.238 -1.754 0.652 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -0.422 -2.935 1.018 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -1.819 -2.976 1.059 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.808 -4.485 2.426 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -6.438 -3.437 1.478 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -5.393 -3.917 0.548 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -4.636 -2.778 -0.172 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -3.994 -1.835 0.781 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -4.513 -1.918 2.168 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -6.034 -2.189 2.162 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 N LIG 1 1.657 -1.700 0.605 0.00 0.00 -0.219 N ATOM 15 N LIG 1 2.324 -0.570 0.262 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 3.626 -0.815 0.306 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 3.801 -2.121 0.682 0.00 0.00 +0.167 A ATOM 18 C LIG 1 2.563 -2.696 0.875 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 5.100 -2.757 0.835 0.00 0.00 +0.266 C ATOM 20 N LIG 1 6.161 -1.921 0.583 0.00 0.00 -0.310 N ATOM 21 H LIG 1 5.951 -1.028 0.132 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 5.224 -3.937 1.153 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 7.516 -2.403 0.469 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 8.541 -1.273 0.559 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 8.478 -0.285 -0.619 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 7.195 0.431 -0.726 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 7.044 1.080 -2.051 0.00 0.00 +0.112 C ATOM 28 C LIG 1 7.920 2.329 -2.239 0.00 0.00 +0.175 C ATOM 29 O LIG 1 7.672 3.300 -1.216 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 7.885 2.739 0.084 0.00 0.00 +0.175 C ATOM 31 C LIG 1 7.025 1.483 0.308 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 4 14 BRANCH 2 32 ATOM 32 N LIG 1 -2.748 0.428 0.029 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -3.731 0.159 0.082 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -2.388 1.716 -0.276 0.00 0.00 +0.250 C ATOM 35 O LIG 1 -1.270 2.210 -0.254 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -3.515 2.611 -0.600 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -4.432 2.377 -1.635 0.00 0.00 +0.072 A ATOM 38 C LIG 1 -5.467 3.307 -1.823 0.00 0.00 +0.060 A ATOM 39 C LIG 1 -5.513 4.415 -0.990 0.00 0.00 +0.177 A ATOM 40 N LIG 1 -4.619 4.687 -0.008 0.00 0.00 -0.236 NA ATOM 41 C LIG 1 -3.632 3.775 0.157 0.00 0.00 +0.126 A BRANCH 37 42 ATOM 42 C LIG 1 -4.321 1.179 -2.536 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -3.060 0.949 -2.982 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -4.731 0.040 -1.917 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -5.093 1.285 -3.654 0.00 0.00 -0.166 F ENDBRANCH 37 42 BRANCH 39 46 ATOM 46 S LIG 1 -6.797 5.630 -1.203 0.00 0.00 +0.011 S ATOM 47 O LIG 1 -7.989 5.093 -0.572 0.00 0.00 -0.168 OA ATOM 48 O LIG 1 -6.798 5.990 -2.610 0.00 0.00 -0.168 OA ATOM 49 C LIG 1 -6.265 7.048 -0.282 0.00 0.00 +0.202 C ENDBRANCH 39 46 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 11