REMARK Name = BDB040702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.608 -2.373 -1.408 0.00 0.00 +0.111 C ATOM 2 C LIG 1 -1.387 -2.479 -0.082 0.00 0.00 +0.129 C ATOM 3 N LIG 1 -2.100 -1.297 -0.489 0.00 0.00 -0.326 N ATOM 4 C LIG 1 -1.792 -1.504 -1.877 0.00 0.00 +0.129 C ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.293 -0.788 0.058 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -4.132 0.044 -0.691 0.00 0.00 +0.062 A ATOM 7 C LIG 1 -5.305 0.556 -0.136 0.00 0.00 +0.132 A ATOM 8 F LIG 1 -6.085 1.338 -0.896 0.00 0.00 -0.205 F ATOM 9 C LIG 1 -5.682 0.270 1.177 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -4.836 -0.551 1.918 0.00 0.00 +0.132 A ATOM 11 F LIG 1 -5.151 -0.865 3.183 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -3.660 -1.072 1.377 0.00 0.00 +0.062 A BRANCH 9 13 ATOM 13 C LIG 1 -6.949 0.829 1.785 0.00 0.00 +0.111 C ATOM 14 C LIG 1 -6.989 2.356 1.747 0.00 0.00 +0.227 C ATOM 15 O LIG 1 -5.991 3.063 1.873 0.00 0.00 -0.275 OA ATOM 16 N LIG 1 -8.233 2.932 1.645 0.00 0.00 -0.256 N ATOM 17 H LIG 1 -8.249 3.943 1.647 0.00 0.00 +0.157 HD ATOM 18 C LIG 1 -9.457 2.313 1.683 0.00 0.00 +0.219 C ATOM 19 O LIG 1 -10.497 2.965 1.721 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 -9.446 0.807 1.757 0.00 0.00 +0.097 C ATOM 21 C LIG 1 -8.193 0.237 1.113 0.00 0.00 +0.027 C ENDBRANCH 9 13 ENDBRANCH 3 5 BRANCH 1 23 ATOM 22 C LIG 1 1.817 -2.263 -0.857 0.00 0.00 +0.401 C ATOM 23 N LIG 1 0.684 -1.660 -1.309 0.00 0.00 -0.275 N ATOM 24 H LIG 1 0.736 -0.652 -1.376 0.00 0.00 +0.152 HD ATOM 25 O LIG 1 1.923 -3.448 -0.581 0.00 0.00 -0.226 OA BRANCH 22 26 ATOM 26 O LIG 1 2.802 -1.340 -0.754 0.00 0.00 -0.445 OA BRANCH 26 32 ATOM 27 C LIG 1 6.590 3.281 -0.770 0.00 0.00 +0.134 C ATOM 28 N LIG 1 6.392 1.888 -0.401 0.00 0.00 -0.285 N ATOM 29 C LIG 1 6.083 1.006 -1.433 0.00 0.00 +0.305 C ATOM 30 N LIG 1 5.669 -0.266 -1.099 0.00 0.00 -0.282 N ATOM 31 C LIG 1 4.947 -0.646 0.113 0.00 0.00 +0.154 C ATOM 32 C LIG 1 4.072 -1.838 -0.294 0.00 0.00 +0.197 C ATOM 33 C LIG 1 4.861 -2.451 -1.448 0.00 0.00 +0.065 C ATOM 34 C LIG 1 5.403 -1.222 -2.160 0.00 0.00 +0.113 C ATOM 35 O LIG 1 6.165 1.348 -2.616 0.00 0.00 -0.252 OA BRANCH 28 36 ATOM 36 C LIG 1 6.865 1.497 0.906 0.00 0.00 +0.077 C ATOM 37 C LIG 1 8.200 1.964 1.439 0.00 0.00 +0.024 C ATOM 38 C LIG 1 8.005 0.525 1.085 0.00 0.00 +0.024 C ENDBRANCH 28 36 ENDBRANCH 26 32 ENDBRANCH 22 26 ENDBRANCH 1 23 TORSDOF 6