REMARK Name = BDB052482 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 BR LIG 1 4.709 -3.405 1.645 0.00 0.00 -0.047 Br ATOM 2 C LIG 1 2.840 -3.326 1.303 0.00 0.00 +0.059 A ATOM 3 C LIG 1 2.274 -2.287 0.535 0.00 0.00 +0.073 A ATOM 4 C LIG 1 0.884 -2.405 0.390 0.00 0.00 +0.108 A ATOM 5 C LIG 1 0.153 -3.451 0.935 0.00 0.00 +0.180 A ATOM 6 N LIG 1 -1.178 -3.329 0.660 0.00 0.00 -0.208 NA ATOM 7 C LIG 1 -1.306 -2.217 -0.043 0.00 0.00 +0.141 A ATOM 8 N LIG 1 0.701 -4.450 1.657 0.00 0.00 -0.233 NA ATOM 9 N LIG 1 -0.073 -1.628 -0.210 0.00 0.00 -0.335 N ATOM 10 H LIG 1 0.098 -0.749 -0.667 0.00 0.00 +0.167 HD ATOM 11 C LIG 1 2.038 -4.344 1.815 0.00 0.00 +0.130 A ENDROOT BRANCH 3 12 ATOM 12 N LIG 1 3.044 -1.252 0.005 0.00 0.00 -0.325 N ATOM 13 C LIG 1 3.120 -0.049 0.859 0.00 0.00 +0.120 C ATOM 14 C LIG 1 3.642 1.175 0.062 0.00 0.00 +0.103 C ATOM 15 N LIG 1 4.678 0.881 -0.955 0.00 0.00 -0.295 NA ATOM 16 C LIG 1 4.168 -0.148 -1.903 0.00 0.00 +0.103 C ATOM 17 C LIG 1 2.948 -0.987 -1.434 0.00 0.00 +0.120 C BRANCH 15 18 ATOM 18 C LIG 1 5.934 0.405 -0.339 0.00 0.00 +0.121 C BRANCH 18 19 ATOM 19 C LIG 1 6.600 1.422 0.554 0.00 0.00 -0.015 A ATOM 20 C LIG 1 6.954 2.679 0.073 0.00 0.00 +0.115 A ATOM 21 N LIG 1 7.565 3.633 0.813 0.00 0.00 -0.263 NA ATOM 22 C LIG 1 7.843 3.317 2.096 0.00 0.00 +0.111 A ATOM 23 C LIG 1 7.538 2.095 2.672 0.00 0.00 +0.020 A ATOM 24 C LIG 1 6.909 1.134 1.886 0.00 0.00 +0.008 A ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 3 12 BRANCH 7 25 ATOM 25 C LIG 1 -2.567 -1.667 -0.554 0.00 0.00 +0.017 A ATOM 26 C LIG 1 -2.618 -0.593 -1.453 0.00 0.00 +0.012 A ATOM 27 C LIG 1 -3.847 -0.099 -1.910 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -5.055 -0.661 -1.478 0.00 0.00 -0.033 A ATOM 29 C LIG 1 -5.004 -1.745 -0.593 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -3.778 -2.238 -0.137 0.00 0.00 +0.012 A BRANCH 28 31 ATOM 31 C LIG 1 -6.387 -0.130 -1.969 0.00 0.00 +0.119 C BRANCH 31 32 ATOM 32 N LIG 1 -6.994 0.954 -1.195 0.00 0.00 -0.294 NA ATOM 33 C LIG 1 -6.275 2.236 -1.215 0.00 0.00 +0.113 C ATOM 34 C LIG 1 -5.689 2.619 0.153 0.00 0.00 +0.175 C ATOM 35 O LIG 1 -6.683 2.715 1.183 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 -7.791 1.824 0.984 0.00 0.00 +0.175 C ATOM 37 C LIG 1 -7.421 0.579 0.161 0.00 0.00 +0.113 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 7 25 TORSDOF 6