REMARK Name = BDB026921 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.497 -0.197 0.516 0.00 0.00 +0.186 C ATOM 2 O LIG 1 -1.129 0.281 1.596 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 3.690 -0.295 -0.987 0.00 0.00 -0.042 A ATOM 4 C LIG 1 2.815 -0.834 -1.946 0.00 0.00 +0.030 A ATOM 5 C LIG 1 1.442 -0.858 -1.660 0.00 0.00 +0.047 A ATOM 6 C LIG 1 0.906 -0.373 -0.468 0.00 0.00 +0.010 A ATOM 7 C LIG 1 -0.518 -0.557 -0.521 0.00 0.00 +0.044 A ATOM 8 C LIG 1 -0.788 -1.146 -1.745 0.00 0.00 +0.095 A ATOM 9 C LIG 1 1.796 0.161 0.487 0.00 0.00 +0.011 A ATOM 10 N LIG 1 0.394 -1.327 -2.413 0.00 0.00 -0.360 N ATOM 11 H LIG 1 0.491 -1.748 -3.327 0.00 0.00 +0.165 HD ATOM 12 C LIG 1 3.171 0.193 0.219 0.00 0.00 +0.004 A BRANCH 3 18 ATOM 13 C LIG 1 9.214 2.098 1.164 0.00 0.00 +0.109 C ATOM 14 C LIG 1 8.979 0.716 0.610 0.00 0.00 +0.212 C ATOM 15 N LIG 1 7.723 0.449 0.082 0.00 0.00 -0.302 N ATOM 16 C LIG 1 7.446 -0.911 -0.376 0.00 0.00 +0.108 C ATOM 17 C LIG 1 5.956 -1.225 -0.362 0.00 0.00 +0.027 C ATOM 18 C LIG 1 5.184 -0.261 -1.278 0.00 0.00 +0.022 C ATOM 19 C LIG 1 5.764 1.168 -1.259 0.00 0.00 +0.027 C ATOM 20 C LIG 1 6.652 1.438 -0.048 0.00 0.00 +0.108 C ATOM 21 O LIG 1 9.881 -0.122 0.631 0.00 0.00 -0.276 OA ENDBRANCH 3 18 ENDBRANCH 1 7 BRANCH 1 22 ATOM 22 C LIG 1 -3.009 -0.425 0.234 0.00 0.00 +0.156 C BRANCH 22 23 ATOM 23 C LIG 1 -3.405 -1.888 0.385 0.00 0.00 -0.023 A ATOM 24 C LIG 1 -4.267 -2.477 -0.556 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -4.651 -3.813 -0.434 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.188 -4.576 0.635 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -3.348 -4.002 1.587 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -2.964 -2.665 1.468 0.00 0.00 +0.005 A ENDBRANCH 22 23 BRANCH 22 29 ATOM 29 N LIG 1 -3.846 0.396 1.150 0.00 0.00 -0.303 NA ATOM 30 H LIG 1 -3.405 0.335 2.073 0.00 0.00 +0.123 HD BRANCH 29 31 ATOM 31 C LIG 1 -3.908 1.812 0.764 0.00 0.00 +0.086 C BRANCH 31 32 ATOM 32 C LIG 1 -4.902 2.111 -0.373 0.00 0.00 +0.050 C BRANCH 32 33 ATOM 33 C LIG 1 -6.354 2.056 0.047 0.00 0.00 -0.046 A ATOM 34 C LIG 1 -6.989 0.826 0.267 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -8.329 0.776 0.655 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -9.044 1.959 0.824 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 -10.696 1.900 1.301 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 -8.429 3.190 0.611 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -7.087 3.239 0.225 0.00 0.00 +0.005 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 22 29 ENDBRANCH 1 22 TORSDOF 8