REMARK Name = BDB005117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.219 -1.874 1.164 0.00 0.00 +0.138 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.183 -2.288 0.779 0.00 0.00 -0.029 A ATOM 3 C LIG 1 -1.226 -1.345 0.787 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -2.531 -1.700 0.422 0.00 0.00 +0.034 A ATOM 5 C LIG 1 -2.788 -3.018 0.047 0.00 0.00 +0.023 A ATOM 6 C LIG 1 -1.759 -3.965 0.032 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -0.463 -3.604 0.394 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 -3.507 -0.680 0.463 0.00 0.00 -0.281 N ATOM 9 H LIG 1 -3.164 0.227 0.760 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 -4.847 -0.771 0.119 0.00 0.00 +0.254 C ATOM 11 O LIG 1 -5.396 -1.780 -0.304 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 -5.655 0.474 0.283 0.00 0.00 +0.107 A ATOM 13 C LIG 1 -7.052 0.412 0.232 0.00 0.00 +0.138 A ATOM 14 F LIG 1 -7.699 -0.751 0.069 0.00 0.00 -0.205 F ATOM 15 C LIG 1 -7.836 1.561 0.368 0.00 0.00 +0.039 A ATOM 16 C LIG 1 -7.234 2.801 0.559 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -5.846 2.884 0.616 0.00 0.00 +0.039 A ATOM 18 C LIG 1 -5.072 1.729 0.479 0.00 0.00 +0.138 A ATOM 19 F LIG 1 -3.739 1.869 0.544 0.00 0.00 -0.205 F ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 N LIG 1 1.733 -0.968 0.143 0.00 0.00 -0.324 N ATOM 21 H LIG 1 1.666 -1.394 -0.778 0.00 0.00 +0.148 HD BRANCH 20 25 ATOM 22 C LIG 1 5.580 1.619 -1.270 0.00 0.00 +0.063 A ATOM 23 C LIG 1 4.967 0.760 -0.333 0.00 0.00 +0.088 A ATOM 24 C LIG 1 3.643 0.353 -0.591 0.00 0.00 +0.041 A ATOM 25 C LIG 1 3.053 -0.516 0.350 0.00 0.00 +0.130 A ATOM 26 N LIG 1 3.694 -0.910 1.461 0.00 0.00 -0.220 NA ATOM 27 C LIG 1 4.939 -0.466 1.621 0.00 0.00 +0.223 A ATOM 28 C LIG 1 2.965 0.824 -1.744 0.00 0.00 +0.013 A ATOM 29 C LIG 1 3.585 1.671 -2.652 0.00 0.00 +0.002 A ATOM 30 N LIG 1 5.605 0.334 0.781 0.00 0.00 -0.235 NA ATOM 31 C LIG 1 4.892 2.064 -2.416 0.00 0.00 +0.015 A BRANCH 22 35 ATOM 32 N LIG 1 7.715 1.714 -0.053 0.00 0.00 -0.325 N ATOM 33 H LIG 1 7.310 1.106 0.653 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 8.654 2.066 0.063 0.00 0.00 +0.145 HD ATOM 35 C LIG 1 6.983 2.122 -1.127 0.00 0.00 +0.244 C ATOM 36 O LIG 1 7.479 2.884 -1.950 0.00 0.00 -0.270 OA ENDBRANCH 22 35 ENDBRANCH 20 25 ENDBRANCH 1 20 TORSDOF 6