REMARK Name = BDB051815 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.843 -0.278 0.421 0.00 0.00 +0.072 A ATOM 2 C LIG 1 -0.862 -0.844 -0.849 0.00 0.00 +0.135 A ATOM 3 F LIG 1 0.101 -1.688 -1.245 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -1.897 -0.553 -1.730 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -2.935 0.296 -1.333 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -2.952 0.853 -0.044 0.00 0.00 -0.041 A ATOM 7 C LIG 1 -1.893 0.555 0.830 0.00 0.00 +0.020 A ENDROOT BRANCH 1 12 ATOM 8 N LIG 1 4.391 0.227 0.512 0.00 0.00 -0.309 N ATOM 9 C LIG 1 3.954 -0.929 1.337 0.00 0.00 +0.125 C ATOM 10 C LIG 1 2.593 -0.690 2.017 0.00 0.00 +0.127 C ATOM 11 N LIG 1 1.542 -0.315 1.065 0.00 0.00 -0.294 N ATOM 12 C LIG 1 0.222 -0.594 1.388 0.00 0.00 +0.249 C ATOM 13 O LIG 1 -0.125 -1.063 2.471 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 1.980 0.492 -0.088 0.00 0.00 +0.127 C ATOM 15 C LIG 1 3.324 1.192 0.178 0.00 0.00 +0.125 C BRANCH 8 17 ATOM 16 C LIG 1 6.400 -0.862 -0.417 0.00 0.00 +0.160 A ATOM 17 C LIG 1 5.166 -0.190 -0.598 0.00 0.00 +0.164 A ATOM 18 N LIG 1 4.694 0.082 -1.843 0.00 0.00 -0.237 NA ATOM 19 C LIG 1 5.413 -0.323 -2.910 0.00 0.00 +0.113 A ATOM 20 C LIG 1 6.612 -0.999 -2.817 0.00 0.00 +0.023 A ATOM 21 C LIG 1 7.112 -1.272 -1.549 0.00 0.00 +0.050 A BRANCH 16 23 ATOM 22 C LIG 1 8.178 -1.490 1.051 0.00 0.00 +0.277 C ATOM 23 O LIG 1 6.832 -1.074 0.870 0.00 0.00 -0.492 OA ENDBRANCH 16 23 ENDBRANCH 8 17 ENDBRANCH 1 12 BRANCH 6 24 ATOM 24 C LIG 1 -4.082 1.751 0.420 0.00 0.00 +0.090 C BRANCH 24 25 ATOM 25 C LIG 1 -5.420 1.052 0.492 0.00 0.00 +0.046 A ATOM 26 N LIG 1 -6.439 1.181 -0.487 0.00 0.00 -0.296 N ATOM 27 C LIG 1 -7.643 0.484 -0.328 0.00 0.00 +0.114 A ATOM 28 C LIG 1 -8.475 0.742 -1.398 0.00 0.00 +0.054 A ATOM 29 C LIG 1 -7.795 1.628 -2.246 0.00 0.00 +0.078 A ATOM 30 CL LIG 1 -8.433 2.238 -3.699 0.00 0.00 -0.080 Cl ATOM 31 C LIG 1 -7.886 -0.358 0.818 0.00 0.00 +0.273 A ATOM 32 O LIG 1 -8.919 -0.991 1.009 0.00 0.00 -0.266 OA ATOM 33 N LIG 1 -6.845 -0.404 1.718 0.00 0.00 -0.326 N ATOM 34 H LIG 1 -6.999 -0.997 2.526 0.00 0.00 +0.168 HD ATOM 35 C LIG 1 -6.571 1.887 -1.675 0.00 0.00 +0.133 A ATOM 36 CL LIG 1 -5.367 2.926 -2.302 0.00 0.00 -0.062 Cl ATOM 37 C LIG 1 -5.661 0.268 1.567 0.00 0.00 +0.108 A ENDBRANCH 24 25 ENDBRANCH 6 24 TORSDOF 5