REMARK Name = BDB012706 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.294 -0.499 0.066 0.00 0.00 +0.153 A ATOM 2 C LIG 1 -0.498 -1.603 0.510 0.00 0.00 +0.044 A ATOM 3 C LIG 1 -1.690 -1.515 -0.208 0.00 0.00 +0.071 A ATOM 4 C LIG 1 -2.741 -2.432 -0.054 0.00 0.00 +0.031 A ATOM 5 C LIG 1 -2.557 -3.468 0.866 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -1.376 -3.570 1.591 0.00 0.00 +0.124 A ATOM 7 F LIG 1 -1.233 -4.575 2.466 0.00 0.00 -0.205 F ATOM 8 N LIG 1 -1.536 -0.405 -0.998 0.00 0.00 -0.259 N ATOM 9 C LIG 1 -0.335 -2.656 1.434 0.00 0.00 +0.051 A ATOM 10 N LIG 1 -0.357 0.213 -0.855 0.00 0.00 -0.155 NA ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 1.535 -0.268 0.559 0.00 0.00 -0.296 N ATOM 12 H LIG 1 1.884 -0.928 1.258 0.00 0.00 +0.154 HD BRANCH 11 14 ATOM 13 C LIG 1 3.744 0.766 0.932 0.00 0.00 +0.083 A ATOM 14 C LIG 1 2.482 0.751 0.295 0.00 0.00 +0.065 A ATOM 15 C LIG 1 2.258 1.798 -0.600 0.00 0.00 +0.134 A ATOM 16 N LIG 1 3.143 2.790 -0.886 0.00 0.00 -0.261 NA ATOM 17 C LIG 1 4.327 2.757 -0.252 0.00 0.00 +0.111 A ATOM 18 C LIG 1 4.673 1.778 0.655 0.00 0.00 +0.036 A BRANCH 13 20 ATOM 19 O LIG 1 3.366 -1.220 2.240 0.00 0.00 -0.245 OA ATOM 20 C LIG 1 4.093 -0.299 1.908 0.00 0.00 +0.339 C BRANCH 20 21 ATOM 21 O LIG 1 5.328 -0.169 2.425 0.00 0.00 -0.477 OA ATOM 22 H LIG 1 5.419 -0.927 3.040 0.00 0.00 +0.295 HD ENDBRANCH 20 21 ENDBRANCH 13 20 ENDBRANCH 11 14 ENDBRANCH 1 11 BRANCH 8 23 ATOM 23 C LIG 1 -2.498 0.142 -1.929 0.00 0.00 +0.184 C BRANCH 23 24 ATOM 24 C LIG 1 -3.525 1.052 -1.268 0.00 0.00 +0.239 C BRANCH 24 25 ATOM 25 C LIG 1 -2.901 2.355 -0.758 0.00 0.00 +0.417 C ATOM 26 F LIG 1 -2.144 2.172 0.340 0.00 0.00 -0.168 F ATOM 27 F LIG 1 -3.904 3.204 -0.406 0.00 0.00 -0.168 F ATOM 28 F LIG 1 -2.169 2.978 -1.702 0.00 0.00 -0.168 F ENDBRANCH 24 25 BRANCH 24 29 ATOM 29 O LIG 1 -4.594 1.286 -2.217 0.00 0.00 -0.381 OA ATOM 30 H LIG 1 -5.109 2.050 -1.891 0.00 0.00 +0.210 HD ENDBRANCH 24 29 ENDBRANCH 23 24 ENDBRANCH 8 23 TORSDOF 8