REMARK Name = BDB052489 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.048 -2.681 -0.889 0.00 0.00 +0.073 A ATOM 2 C LIG 1 0.688 -2.556 -1.185 0.00 0.00 +0.108 A ATOM 3 C LIG 1 -0.063 -3.538 -1.804 0.00 0.00 +0.180 A ATOM 4 N LIG 1 -1.361 -3.144 -1.963 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 -1.438 -1.922 -1.460 0.00 0.00 +0.141 A ATOM 6 N LIG 1 0.447 -4.726 -2.189 0.00 0.00 -0.233 NA ATOM 7 C LIG 1 1.765 -4.864 -1.917 0.00 0.00 +0.130 A ATOM 8 N LIG 1 -0.207 -1.539 -0.979 0.00 0.00 -0.335 N ATOM 9 H LIG 1 0.028 -0.661 -0.542 0.00 0.00 +0.167 HD ATOM 10 C LIG 1 2.585 -3.917 -1.295 0.00 0.00 +0.059 A ATOM 11 BR LIG 1 4.409 -4.387 -1.048 0.00 0.00 -0.047 Br ENDROOT BRANCH 1 15 ATOM 12 N LIG 1 4.750 0.064 1.051 0.00 0.00 -0.294 NA ATOM 13 C LIG 1 4.984 -0.603 -0.253 0.00 0.00 +0.103 C ATOM 14 C LIG 1 3.691 -0.890 -1.052 0.00 0.00 +0.120 C ATOM 15 N LIG 1 2.688 -1.628 -0.256 0.00 0.00 -0.325 N ATOM 16 C LIG 1 3.036 -1.847 1.157 0.00 0.00 +0.120 C ATOM 17 C LIG 1 3.601 -0.542 1.766 0.00 0.00 +0.103 C BRANCH 12 18 ATOM 18 C LIG 1 5.965 0.046 1.889 0.00 0.00 +0.143 C BRANCH 18 23 ATOM 19 C LIG 1 8.982 3.718 -0.004 0.00 0.00 +0.089 C ATOM 20 C LIG 1 8.294 2.514 0.492 0.00 0.00 +0.135 A ATOM 21 O LIG 1 8.979 1.343 0.393 0.00 0.00 -0.360 OA ATOM 22 N LIG 1 8.206 0.311 0.893 0.00 0.00 -0.082 NA ATOM 23 C LIG 1 7.056 0.876 1.287 0.00 0.00 +0.098 A ATOM 24 C LIG 1 7.067 2.273 1.056 0.00 0.00 +0.072 A ENDBRANCH 18 23 ENDBRANCH 12 18 ENDBRANCH 1 15 BRANCH 5 25 ATOM 25 C LIG 1 -2.647 -1.090 -1.409 0.00 0.00 +0.017 A ATOM 26 C LIG 1 -2.645 0.221 -0.913 0.00 0.00 +0.012 A ATOM 27 C LIG 1 -3.824 0.975 -0.883 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -5.033 0.437 -1.344 0.00 0.00 -0.033 A ATOM 29 C LIG 1 -5.038 -0.869 -1.845 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -3.859 -1.620 -1.875 0.00 0.00 +0.012 A BRANCH 28 31 ATOM 31 C LIG 1 -6.303 1.261 -1.317 0.00 0.00 +0.119 C BRANCH 31 32 ATOM 32 N LIG 1 -6.655 1.738 0.031 0.00 0.00 -0.294 NA ATOM 33 C LIG 1 -7.757 2.720 -0.047 0.00 0.00 +0.113 C ATOM 34 C LIG 1 -8.190 3.188 1.351 0.00 0.00 +0.175 C ATOM 35 O LIG 1 -8.604 2.080 2.161 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 -7.532 1.136 2.284 0.00 0.00 +0.175 C ATOM 37 C LIG 1 -7.080 0.623 0.908 0.00 0.00 +0.113 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 5 25 TORSDOF 6