REMARK Name = BDB040760 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.438 -2.155 -0.453 0.00 0.00 -0.326 N ATOM 2 C LIG 1 -1.082 -1.969 -0.895 0.00 0.00 +0.129 C ATOM 3 C LIG 1 -0.695 -3.124 0.049 0.00 0.00 +0.111 C ATOM 4 C LIG 1 -2.028 -2.815 0.755 0.00 0.00 +0.129 C ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -5.674 0.570 -0.915 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -4.587 0.570 -1.791 0.00 0.00 +0.132 A ATOM 7 F LIG 1 -4.557 1.441 -2.810 0.00 0.00 -0.205 F ATOM 8 C LIG 1 -3.522 -0.320 -1.647 0.00 0.00 +0.062 A ATOM 9 C LIG 1 -3.509 -1.252 -0.606 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -4.606 -1.282 0.260 0.00 0.00 +0.062 A ATOM 11 C LIG 1 -5.663 -0.384 0.103 0.00 0.00 +0.132 A ATOM 12 F LIG 1 -6.695 -0.471 0.954 0.00 0.00 -0.205 F BRANCH 5 19 ATOM 13 O LIG 1 -10.445 0.422 0.534 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 -9.396 0.773 0.000 0.00 0.00 +0.219 C ATOM 15 N LIG 1 -8.616 1.755 0.555 0.00 0.00 -0.256 N ATOM 16 H LIG 1 -8.945 2.124 1.437 0.00 0.00 +0.157 HD ATOM 17 C LIG 1 -7.345 2.128 0.194 0.00 0.00 +0.227 C ATOM 18 O LIG 1 -6.679 2.860 0.924 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 -6.799 1.563 -1.111 0.00 0.00 +0.111 C ATOM 20 C LIG 1 -7.925 1.036 -2.006 0.00 0.00 +0.027 C ATOM 21 C LIG 1 -8.867 0.114 -1.250 0.00 0.00 +0.097 C ENDBRANCH 5 19 ENDBRANCH 1 9 BRANCH 3 22 ATOM 22 N LIG 1 0.510 -2.909 0.871 0.00 0.00 -0.275 N ATOM 23 H LIG 1 0.488 -2.954 1.881 0.00 0.00 +0.152 HD ATOM 24 C LIG 1 1.733 -2.646 0.335 0.00 0.00 +0.401 C ATOM 25 O LIG 1 1.979 -2.554 -0.858 0.00 0.00 -0.226 OA BRANCH 24 26 ATOM 26 O LIG 1 2.635 -2.480 1.332 0.00 0.00 -0.444 OA BRANCH 26 27 ATOM 27 C LIG 1 3.979 -2.187 0.882 0.00 0.00 +0.212 C ATOM 28 C LIG 1 4.952 -1.717 1.978 0.00 0.00 +0.154 C ATOM 29 N LIG 1 5.341 -0.640 1.078 0.00 0.00 -0.294 N ATOM 30 C LIG 1 6.001 0.510 1.437 0.00 0.00 +0.220 C ATOM 31 O LIG 1 6.573 0.613 2.522 0.00 0.00 -0.275 OA ATOM 32 C LIG 1 4.211 -0.829 0.186 0.00 0.00 +0.154 C BRANCH 30 33 ATOM 33 C LIG 1 5.964 1.642 0.422 0.00 0.00 +0.131 C BRANCH 33 34 ATOM 34 C LIG 1 7.335 2.171 0.078 0.00 0.00 -0.039 A ATOM 35 C LIG 1 7.910 3.201 0.834 0.00 0.00 +0.004 A ATOM 36 C LIG 1 9.182 3.684 0.520 0.00 0.00 +0.000 A ATOM 37 C LIG 1 9.892 3.139 -0.547 0.00 0.00 +0.000 A ATOM 38 C LIG 1 9.334 2.106 -1.299 0.00 0.00 +0.000 A ATOM 39 C LIG 1 8.063 1.620 -0.987 0.00 0.00 +0.004 A ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 3 22 TORSDOF 7