REMARK Name = BDB041402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.270 -0.091 0.513 0.00 0.00 -0.039 A ATOM 2 C LIG 1 1.534 -1.459 0.379 0.00 0.00 +0.013 A ATOM 3 C LIG 1 0.611 -2.443 0.812 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.604 -2.029 1.371 0.00 0.00 +0.024 A ATOM 5 S LIG 1 -1.544 -3.405 1.846 0.00 0.00 -0.096 S ATOM 6 C LIG 1 -0.378 -4.511 1.295 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.933 -0.656 1.506 0.00 0.00 -0.019 A ATOM 8 C LIG 1 0.720 -3.875 0.770 0.00 0.00 +0.016 A ATOM 9 C LIG 1 0.051 0.276 1.093 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.242 1.002 0.057 0.00 0.00 +0.060 C BRANCH 10 21 ATOM 11 C LIG 1 3.726 -0.372 -2.356 0.00 0.00 +0.046 C ATOM 12 C LIG 1 4.393 -0.035 -1.051 0.00 0.00 -0.017 A ATOM 13 C LIG 1 5.769 -0.333 -0.889 0.00 0.00 +0.116 A ATOM 14 N LIG 1 6.655 -0.892 -1.776 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 7.836 -0.988 -1.182 0.00 0.00 -0.065 NA ATOM 16 N LIG 1 7.700 -0.502 0.064 0.00 0.00 -0.247 N ATOM 17 C LIG 1 8.838 -0.496 0.943 0.00 0.00 +0.175 C ATOM 18 C LIG 1 6.424 -0.069 0.306 0.00 0.00 +0.089 A ATOM 19 C LIG 1 5.791 0.497 1.408 0.00 0.00 +0.030 A ATOM 20 C LIG 1 4.438 0.812 1.252 0.00 0.00 +0.007 A ATOM 21 C LIG 1 3.726 0.583 0.049 0.00 0.00 -0.034 A ENDBRANCH 10 21 BRANCH 10 22 ATOM 22 C LIG 1 1.789 1.713 -1.234 0.00 0.00 +0.133 C BRANCH 22 23 ATOM 23 C LIG 1 0.863 2.865 -0.937 0.00 0.00 +0.306 C ATOM 24 O LIG 1 -0.356 2.803 -0.989 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 1.509 3.997 -0.577 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 2.484 3.940 -0.604 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 -2.242 -0.133 2.081 0.00 0.00 +0.121 C BRANCH 27 28 ATOM 28 N LIG 1 -3.300 0.247 1.121 0.00 0.00 -0.289 NA ATOM 29 C LIG 1 -2.881 1.307 0.193 0.00 0.00 +0.139 C ATOM 30 C LIG 1 -3.986 1.993 -0.623 0.00 0.00 +0.291 C ATOM 31 O LIG 1 -4.572 1.117 -1.611 0.00 0.00 -0.477 OA ATOM 32 C LIG 1 -5.504 0.255 -1.118 0.00 0.00 +0.144 A ATOM 33 C LIG 1 -5.243 -0.714 -0.148 0.00 0.00 +0.100 A ATOM 34 N LIG 1 -6.209 -1.567 0.298 0.00 0.00 -0.213 NA ATOM 35 C LIG 1 -7.427 -1.435 -0.248 0.00 0.00 +0.213 A ATOM 36 C LIG 1 -7.772 -0.532 -1.228 0.00 0.00 +0.070 A ATOM 37 C LIG 1 -6.779 0.327 -1.678 0.00 0.00 +0.053 A ATOM 38 C LIG 1 -3.850 -0.921 0.412 0.00 0.00 +0.144 C BRANCH 30 39 ATOM 39 C LIG 1 -4.962 2.810 0.230 0.00 0.00 +0.428 C ATOM 40 F LIG 1 -4.301 3.770 0.925 0.00 0.00 -0.167 F ATOM 41 F LIG 1 -5.859 3.456 -0.557 0.00 0.00 -0.167 F ATOM 42 F LIG 1 -5.663 2.083 1.122 0.00 0.00 -0.167 F ENDBRANCH 30 39 BRANCH 35 43 ATOM 43 O LIG 1 -8.344 -2.304 0.242 0.00 0.00 -0.492 OA ATOM 44 H LIG 1 -7.794 -2.763 0.901 0.00 0.00 +0.294 HD ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 9