REMARK Name = BDB020678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.940 -1.308 -0.273 0.00 0.00 +0.044 A ATOM 2 N LIG 1 -1.487 -2.534 0.209 0.00 0.00 -0.317 N ATOM 3 C LIG 1 -0.738 -3.488 0.903 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.548 -4.554 1.236 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.825 -4.248 0.750 0.00 0.00 +0.036 A ATOM 6 BR LIG 1 -4.323 -5.354 0.941 0.00 0.00 -0.049 Br ATOM 7 C LIG 1 0.637 -3.227 1.127 0.00 0.00 +0.039 A ATOM 8 C LIG 1 1.173 -2.078 0.677 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -2.780 -3.024 0.136 0.00 0.00 +0.107 A ATOM 10 C LIG 1 0.377 -1.052 -0.019 0.00 0.00 -0.017 A ATOM 11 C LIG 1 1.098 0.229 -0.360 0.00 0.00 +0.046 C ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 2.641 -1.951 0.911 0.00 0.00 +0.245 C ATOM 13 N LIG 1 3.374 -1.999 -0.246 0.00 0.00 -0.307 N ATOM 14 H LIG 1 2.900 -2.051 -1.141 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 3.110 -1.832 2.035 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 4.798 -1.755 -0.273 0.00 0.00 +0.145 C BRANCH 16 17 ATOM 17 C LIG 1 5.042 -0.301 -0.558 0.00 0.00 +0.037 A ATOM 18 C LIG 1 4.792 0.105 -1.981 0.00 0.00 +0.254 A ATOM 19 O LIG 1 4.362 -0.685 -2.818 0.00 0.00 -0.268 OA ATOM 20 N LIG 1 5.046 1.413 -2.303 0.00 0.00 -0.326 N ATOM 21 H LIG 1 4.877 1.663 -3.269 0.00 0.00 +0.169 HD ATOM 22 C LIG 1 5.485 2.361 -1.413 0.00 0.00 +0.016 A ATOM 23 C LIG 1 5.699 3.746 -1.938 0.00 0.00 +0.063 C ATOM 24 C LIG 1 5.693 2.007 -0.136 0.00 0.00 +0.024 A ATOM 25 C LIG 1 5.474 0.638 0.314 0.00 0.00 -0.039 A ATOM 26 C LIG 1 5.758 0.413 1.774 0.00 0.00 +0.044 C ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 8 12 BRANCH 1 27 ATOM 27 C LIG 1 -1.840 -0.344 -1.065 0.00 0.00 +0.101 C ATOM 28 C LIG 1 -2.137 -0.971 -2.445 0.00 0.00 +0.031 C BRANCH 27 34 ATOM 29 C LIG 1 -7.327 2.727 0.872 0.00 0.00 +0.109 C ATOM 30 C LIG 1 -6.286 1.968 1.654 0.00 0.00 +0.213 C ATOM 31 N LIG 1 -5.133 1.598 0.983 0.00 0.00 -0.299 N ATOM 32 C LIG 1 -4.789 1.987 -0.381 0.00 0.00 +0.123 C ATOM 33 C LIG 1 -3.969 0.919 -1.145 0.00 0.00 +0.104 C ATOM 34 N LIG 1 -3.052 0.086 -0.339 0.00 0.00 -0.291 NA ATOM 35 C LIG 1 -2.778 0.715 0.963 0.00 0.00 +0.104 C ATOM 36 C LIG 1 -4.084 0.930 1.751 0.00 0.00 +0.123 C ATOM 37 O LIG 1 -6.476 1.698 2.840 0.00 0.00 -0.276 OA ENDBRANCH 27 34 ENDBRANCH 1 27 TORSDOF 5