REMARK Name = BDB052642 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.922 -0.701 0.689 0.00 0.00 +0.039 C ATOM 2 C LIG 1 -0.151 -1.786 0.505 0.00 0.00 +0.048 C ATOM 3 C LIG 1 1.326 -1.727 0.494 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.772 -3.036 0.274 0.00 0.00 +0.042 A ATOM 5 C LIG 1 3.111 -3.372 0.202 0.00 0.00 +0.026 A ATOM 6 C LIG 1 4.039 -2.341 0.355 0.00 0.00 +0.030 A ATOM 7 C LIG 1 3.600 -1.018 0.570 0.00 0.00 +0.106 A ATOM 8 N LIG 1 0.695 -3.902 0.148 0.00 0.00 -0.281 N ATOM 9 H LIG 1 0.752 -4.897 -0.011 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 2.238 -0.697 0.649 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -0.511 -3.235 0.274 0.00 0.00 +0.249 C ATOM 12 O LIG 1 -1.618 -3.737 0.206 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 23 ATOM 13 C LIG 1 -3.158 0.537 0.897 0.00 0.00 -0.011 A ATOM 14 C LIG 1 -4.512 0.092 0.815 0.00 0.00 +0.042 A ATOM 15 C LIG 1 -5.784 0.803 0.904 0.00 0.00 +0.165 C ATOM 16 C LIG 1 -7.040 -0.041 0.688 0.00 0.00 +0.080 C ATOM 17 C LIG 1 -6.866 -1.498 1.142 0.00 0.00 +0.014 C ATOM 18 C LIG 1 -5.651 -2.174 0.485 0.00 0.00 +0.054 C ATOM 19 O LIG 1 -5.852 2.018 1.075 0.00 0.00 -0.292 OA ATOM 20 C LIG 1 -4.478 -1.270 0.617 0.00 0.00 +0.027 A ATOM 21 N LIG 1 -3.174 -1.669 0.557 0.00 0.00 -0.358 N ATOM 22 H LIG 1 -2.871 -2.629 0.414 0.00 0.00 +0.166 HD ATOM 23 C LIG 1 -2.342 -0.584 0.718 0.00 0.00 +0.044 A BRANCH 13 24 ATOM 24 C LIG 1 -2.713 1.954 1.122 0.00 0.00 +0.049 C BRANCH 24 25 ATOM 25 C LIG 1 -2.575 2.723 -0.187 0.00 0.00 +0.125 C BRANCH 25 27 ATOM 26 O LIG 1 -2.616 5.119 -0.573 0.00 0.00 -0.251 OA ATOM 27 C LIG 1 -2.182 4.154 0.035 0.00 0.00 +0.305 C BRANCH 27 28 ATOM 28 O LIG 1 -1.195 4.313 0.935 0.00 0.00 -0.481 OA ATOM 29 H LIG 1 -1.038 5.281 0.942 0.00 0.00 +0.295 HD ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 13 24 ENDBRANCH 1 23 BRANCH 7 30 ATOM 30 S LIG 1 4.822 0.259 0.766 0.00 0.00 +0.061 S ATOM 31 O LIG 1 5.830 -0.246 1.671 0.00 0.00 -0.153 OA ATOM 32 O LIG 1 4.140 1.511 1.019 0.00 0.00 -0.153 OA BRANCH 30 33 ATOM 33 N LIG 1 5.498 0.347 -0.787 0.00 0.00 -0.177 NA ATOM 34 C LIG 1 6.767 1.118 -0.869 0.00 0.00 +0.109 C ATOM 35 C LIG 1 6.814 1.600 -2.310 0.00 0.00 +0.018 C ATOM 36 C LIG 1 5.361 1.929 -2.583 0.00 0.00 +0.018 C ATOM 37 C LIG 1 4.613 0.792 -1.898 0.00 0.00 +0.109 C ENDBRANCH 30 33 ENDBRANCH 7 30 TORSDOF 7