REMARK Name = BDB030455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.356 -2.483 1.366 0.00 0.00 +0.154 C ATOM 2 N LIG 1 -2.669 -1.250 0.994 0.00 0.00 -0.299 N ATOM 3 C LIG 1 -1.690 -0.784 1.872 0.00 0.00 +0.256 A ATOM 4 O LIG 1 -1.464 -1.282 2.974 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -0.881 0.383 1.414 0.00 0.00 +0.022 A ATOM 6 C LIG 1 -1.191 0.959 0.245 0.00 0.00 +0.025 A ATOM 7 C LIG 1 -2.276 0.474 -0.581 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -3.006 -0.610 -0.213 0.00 0.00 +0.118 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.580 1.150 -1.882 0.00 0.00 +0.245 C ATOM 10 O LIG 1 -2.920 0.534 -2.886 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -2.500 2.509 -1.879 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -2.401 3.055 -1.035 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -2.787 2.987 -2.724 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 8 14 ATOM 14 N LIG 1 -4.045 -1.110 -1.005 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -3.862 -0.931 -2.006 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 -5.420 -0.793 -0.786 0.00 0.00 +0.068 A ATOM 17 C LIG 1 -6.356 -1.128 -1.780 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -5.929 -1.673 -2.930 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -7.720 -0.904 -1.618 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -8.176 -0.345 -0.429 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -10.207 0.000 -0.160 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -7.276 -0.021 0.587 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -5.906 -0.252 0.411 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 8 14 BRANCH 5 24 ATOM 24 C LIG 1 0.235 0.857 2.303 0.00 0.00 +0.078 C BRANCH 24 25 ATOM 25 C LIG 1 1.526 0.110 2.082 0.00 0.00 -0.006 A ATOM 26 C LIG 1 2.411 0.505 1.074 0.00 0.00 +0.149 A ATOM 27 F LIG 1 2.107 1.560 0.299 0.00 0.00 -0.203 F ATOM 28 C LIG 1 3.604 -0.186 0.844 0.00 0.00 +0.084 A ATOM 29 C LIG 1 3.933 -1.281 1.639 0.00 0.00 +0.027 A ATOM 30 C LIG 1 3.055 -1.696 2.641 0.00 0.00 +0.002 A ATOM 31 C LIG 1 1.857 -1.008 2.860 0.00 0.00 +0.007 A BRANCH 28 32 ATOM 32 N LIG 1 4.520 0.278 -0.163 0.00 0.00 -0.204 N ATOM 33 H LIG 1 4.034 0.868 -0.842 0.00 0.00 +0.175 HD BRANCH 32 34 ATOM 34 S LIG 1 5.781 1.219 0.446 0.00 0.00 +0.110 S ATOM 35 O LIG 1 6.569 0.458 1.385 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 5.256 2.524 0.766 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 6.689 1.395 -0.967 0.00 0.00 -0.174 NA ATOM 38 H LIG 1 7.407 2.100 -0.790 0.00 0.00 +0.150 HD BRANCH 37 39 ATOM 39 C LIG 1 7.255 0.151 -1.516 0.00 0.00 +0.078 C ATOM 40 C LIG 1 6.585 -0.572 -2.648 0.00 0.00 +0.022 C ATOM 41 C LIG 1 7.875 0.157 -2.886 0.00 0.00 +0.022 C ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 24 25 ENDBRANCH 5 24 TORSDOF 9