REMARK Name = BDB040773 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.162 -2.135 -0.557 0.00 0.00 +0.111 C ATOM 2 C LIG 1 2.195 -2.259 0.578 0.00 0.00 +0.129 C ATOM 3 N LIG 1 3.062 -1.430 -0.212 0.00 0.00 -0.326 N ATOM 4 C LIG 1 1.976 -0.902 -0.990 0.00 0.00 +0.129 C ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 4.220 -0.751 0.212 0.00 0.00 +0.035 A ATOM 6 C LIG 1 4.698 0.363 -0.484 0.00 0.00 +0.062 A ATOM 7 C LIG 1 5.854 1.025 -0.065 0.00 0.00 +0.132 A ATOM 8 F LIG 1 6.275 2.074 -0.785 0.00 0.00 -0.205 F ATOM 9 C LIG 1 6.576 0.608 1.052 0.00 0.00 +0.035 A ATOM 10 C LIG 1 6.104 -0.520 1.724 0.00 0.00 +0.132 A ATOM 11 F LIG 1 6.775 -0.989 2.785 0.00 0.00 -0.205 F ATOM 12 C LIG 1 4.950 -1.193 1.319 0.00 0.00 +0.062 A BRANCH 9 13 ATOM 13 C LIG 1 7.835 1.297 1.534 0.00 0.00 +0.111 C ATOM 14 C LIG 1 7.782 2.816 1.422 0.00 0.00 +0.227 C ATOM 15 O LIG 1 7.022 3.500 2.105 0.00 0.00 -0.275 OA ATOM 16 N LIG 1 8.599 3.404 0.488 0.00 0.00 -0.256 N ATOM 17 H LIG 1 8.525 4.409 0.414 0.00 0.00 +0.157 HD ATOM 18 C LIG 1 9.315 2.792 -0.509 0.00 0.00 +0.219 C ATOM 19 O LIG 1 9.863 3.449 -1.390 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 9.334 1.284 -0.502 0.00 0.00 +0.097 C ATOM 21 C LIG 1 9.111 0.736 0.898 0.00 0.00 +0.027 C ENDBRANCH 9 13 ENDBRANCH 3 5 BRANCH 1 23 ATOM 22 C LIG 1 -1.299 -2.562 -0.511 0.00 0.00 +0.401 C ATOM 23 N LIG 1 -0.212 -1.845 -0.113 0.00 0.00 -0.275 N ATOM 24 H LIG 1 -0.422 -1.069 0.501 0.00 0.00 +0.152 HD ATOM 25 O LIG 1 -1.280 -3.523 -1.263 0.00 0.00 -0.226 OA BRANCH 22 26 ATOM 26 O LIG 1 -2.408 -2.030 0.059 0.00 0.00 -0.447 OA BRANCH 26 33 ATOM 27 C LIG 1 -8.153 -0.197 0.578 0.00 0.00 +0.134 C ATOM 28 N LIG 1 -7.320 0.947 0.224 0.00 0.00 -0.285 N ATOM 29 C LIG 1 -6.115 0.847 -0.473 0.00 0.00 +0.305 C ATOM 30 N LIG 1 -5.498 -0.409 -0.450 0.00 0.00 -0.285 N ATOM 31 C LIG 1 -5.022 -0.865 0.856 0.00 0.00 +0.113 C ATOM 32 C LIG 1 -4.663 -2.347 0.830 0.00 0.00 +0.064 C ATOM 33 C LIG 1 -3.661 -2.658 -0.285 0.00 0.00 +0.181 C ATOM 34 C LIG 1 -4.175 -2.124 -1.626 0.00 0.00 +0.064 C ATOM 35 C LIG 1 -4.545 -0.648 -1.530 0.00 0.00 +0.113 C ATOM 36 O LIG 1 -5.619 1.796 -1.081 0.00 0.00 -0.252 OA BRANCH 28 37 ATOM 37 C LIG 1 -7.865 2.268 0.462 0.00 0.00 +0.077 C ATOM 38 C LIG 1 -9.335 2.599 0.495 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -8.497 3.050 -0.662 0.00 0.00 +0.024 C ENDBRANCH 28 37 ENDBRANCH 26 33 ENDBRANCH 22 26 ENDBRANCH 1 23 TORSDOF 6