REMARK Name = BDB064348 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.355 1.245 0.640 0.00 0.00 -0.287 NA ATOM 2 C LIG 1 0.380 0.164 -0.090 0.00 0.00 +0.152 C ATOM 3 C LIG 1 -0.487 -1.092 0.056 0.00 0.00 +0.060 C ATOM 4 C LIG 1 -1.929 -0.501 -0.054 0.00 0.00 +0.037 C ATOM 5 C LIG 1 -2.956 -1.501 0.411 0.00 0.00 -0.017 A ATOM 6 C LIG 1 -3.608 -2.037 -0.705 0.00 0.00 +0.032 A ATOM 7 C LIG 1 -4.517 -3.070 -0.578 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.808 -3.536 0.704 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -4.178 -2.989 1.832 0.00 0.00 +0.020 A ATOM 10 CL LIG 1 -5.946 -4.811 0.908 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 -3.177 -1.487 -1.940 0.00 0.00 -0.343 N ATOM 12 H LIG 1 -2.590 -2.174 -2.415 0.00 0.00 +0.146 HD ATOM 13 C LIG 1 -3.235 -1.969 1.688 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.409 -0.293 -1.514 0.00 0.00 +0.115 C ATOM 15 C LIG 1 -1.785 0.795 0.803 0.00 0.00 +0.071 C ENDROOT BRANCH 3 16 ATOM 16 C LIG 1 -0.142 -2.372 -0.724 0.00 0.00 -0.022 A ATOM 17 C LIG 1 0.418 -2.492 -2.016 0.00 0.00 +0.063 A ATOM 18 CL LIG 1 0.827 -1.113 -2.982 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 0.659 -3.772 -2.570 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 1.332 -3.998 -4.154 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 0.358 -4.934 -1.859 0.00 0.00 +0.021 A ATOM 22 C LIG 1 -0.180 -4.837 -0.587 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -0.419 -3.580 -0.033 0.00 0.00 +0.005 A ENDBRANCH 3 16 BRANCH 2 24 ATOM 24 C LIG 1 1.832 -0.093 0.356 0.00 0.00 +0.235 C ATOM 25 N LIG 1 2.752 0.583 -0.424 0.00 0.00 -0.281 N ATOM 26 H LIG 1 2.398 1.218 -1.136 0.00 0.00 +0.155 HD ATOM 27 O LIG 1 2.097 -0.824 1.307 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 C LIG 1 4.161 0.553 -0.349 0.00 0.00 +0.076 A ATOM 29 C LIG 1 4.862 1.378 -1.256 0.00 0.00 +0.142 A ATOM 30 C LIG 1 6.259 1.398 -1.242 0.00 0.00 +0.062 A ATOM 31 C LIG 1 6.965 0.599 -0.332 0.00 0.00 +0.062 A ATOM 32 C LIG 1 6.269 -0.219 0.563 0.00 0.00 +0.017 A ATOM 33 C LIG 1 4.871 -0.241 0.553 0.00 0.00 +0.028 A BRANCH 29 34 ATOM 34 O LIG 1 4.072 2.120 -2.105 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 4.738 2.936 -3.063 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 31 36 ATOM 36 C LIG 1 8.447 0.654 -0.356 0.00 0.00 +0.337 C ATOM 37 O LIG 1 9.118 1.342 -1.103 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 9.017 -0.153 0.555 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 9.979 -0.017 0.426 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 31 36 ENDBRANCH 25 28 ENDBRANCH 2 24 BRANCH 1 41 ATOM 40 C LIG 1 1.240 2.781 1.774 0.00 0.00 +0.020 C ATOM 41 C LIG 1 0.204 1.675 1.934 0.00 0.00 +0.082 C ENDBRANCH 1 41 BRANCH 15 42 ATOM 42 C LIG 1 -2.662 2.046 0.511 0.00 0.00 +0.026 C BRANCH 42 43 ATOM 43 C LIG 1 -4.114 2.141 1.068 0.00 0.00 -0.036 C ATOM 44 C LIG 1 -4.579 3.607 0.894 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -4.170 1.803 2.566 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -5.114 1.261 0.309 0.00 0.00 +0.010 C ENDBRANCH 42 43 ENDBRANCH 15 42 TORSDOF 9