REMARK Name = BDB001230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.344 -1.517 -1.590 0.00 0.00 -0.307 N ATOM 2 H LIG 1 0.651 -0.722 -2.133 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.978 -1.877 -0.420 0.00 0.00 +0.253 C ATOM 4 O LIG 1 0.623 -2.856 0.230 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.101 -1.041 -0.044 0.00 0.00 +0.106 A ATOM 6 C LIG 1 2.282 0.331 -0.128 0.00 0.00 +0.164 A ATOM 7 N LIG 1 3.535 0.766 0.323 0.00 0.00 -0.234 NA ATOM 8 C LIG 1 4.263 -0.239 0.772 0.00 0.00 +0.110 A ATOM 9 S LIG 1 3.478 -1.766 0.673 0.00 0.00 -0.062 S BRANCH 8 10 ATOM 10 C LIG 1 5.628 -0.082 1.319 0.00 0.00 +0.007 A ATOM 11 C LIG 1 6.172 1.211 1.415 0.00 0.00 +0.011 A ATOM 12 C LIG 1 7.459 1.426 1.922 0.00 0.00 +0.013 A ATOM 13 C LIG 1 8.241 0.347 2.355 0.00 0.00 +0.055 A ATOM 14 C LIG 1 7.711 -0.947 2.258 0.00 0.00 +0.013 A ATOM 15 C LIG 1 6.422 -1.158 1.750 0.00 0.00 +0.011 A BRANCH 13 16 ATOM 16 C LIG 1 9.638 0.564 2.885 0.00 0.00 +0.417 C ATOM 17 F LIG 1 9.922 -0.226 3.958 0.00 0.00 -0.166 F ATOM 18 F LIG 1 10.593 0.290 1.954 0.00 0.00 -0.166 F ATOM 19 F LIG 1 9.871 1.843 3.295 0.00 0.00 -0.166 F ENDBRANCH 13 16 ENDBRANCH 8 10 BRANCH 6 20 ATOM 20 C LIG 1 1.272 1.321 -0.625 0.00 0.00 +0.435 C ATOM 21 F LIG 1 0.964 1.081 -1.932 0.00 0.00 -0.164 F ATOM 22 F LIG 1 0.110 1.250 0.071 0.00 0.00 -0.164 F ATOM 23 F LIG 1 1.701 2.607 -0.557 0.00 0.00 -0.164 F ENDBRANCH 6 20 ENDBRANCH 3 5 BRANCH 1 24 ATOM 24 C LIG 1 -0.847 -2.191 -2.055 0.00 0.00 +0.139 C BRANCH 24 28 ATOM 25 C LIG 1 -4.298 0.318 -1.356 0.00 0.00 +0.122 A ATOM 26 C LIG 1 -3.841 -0.542 -0.362 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -2.728 -1.359 -0.595 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -2.058 -1.327 -1.825 0.00 0.00 -0.030 A ATOM 29 C LIG 1 -2.502 -0.438 -2.810 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -3.610 0.379 -2.572 0.00 0.00 +0.046 A BRANCH 25 31 ATOM 31 O LIG 1 -5.355 1.173 -1.262 0.00 0.00 -0.475 OA BRANCH 31 33 ATOM 32 C LIG 1 -7.535 1.927 -0.869 0.00 0.00 +0.067 C ATOM 33 C LIG 1 -6.499 0.864 -0.454 0.00 0.00 +0.200 C ATOM 34 C LIG 1 -7.082 -0.520 -0.787 0.00 0.00 +0.067 C BRANCH 33 35 ATOM 35 C LIG 1 -6.292 1.058 1.060 0.00 0.00 +0.348 C ATOM 36 O LIG 1 -5.349 1.593 1.622 0.00 0.00 -0.247 OA BRANCH 35 37 ATOM 37 O LIG 1 -7.318 0.593 1.808 0.00 0.00 -0.478 OA ATOM 38 H LIG 1 -7.053 0.814 2.727 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 33 35 ENDBRANCH 31 33 ENDBRANCH 25 31 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 10