REMARK Name = BDB008289 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.094 -1.072 -0.867 0.00 0.00 +0.128 A ATOM 2 N LIG 1 0.196 -1.405 -0.652 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 0.889 -0.718 0.279 0.00 0.00 +0.128 A ATOM 4 C LIG 1 0.324 0.304 1.022 0.00 0.00 +0.054 A ATOM 5 C LIG 1 -1.007 0.661 0.789 0.00 0.00 +0.009 A ATOM 6 C LIG 1 -1.727 -0.057 -0.172 0.00 0.00 +0.054 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -1.651 1.721 1.554 0.00 0.00 +0.100 A ATOM 8 C LIG 1 -1.279 3.062 1.561 0.00 0.00 +0.113 A ATOM 9 C LIG 1 -1.968 3.950 2.375 0.00 0.00 +0.115 A ATOM 10 C LIG 1 -1.354 5.206 2.175 0.00 0.00 +0.086 A ATOM 11 N LIG 1 -0.355 5.131 1.286 0.00 0.00 -0.174 NA ATOM 12 C LIG 1 -1.704 6.492 2.820 0.00 0.00 +0.070 C ATOM 13 N LIG 1 -3.002 3.592 3.167 0.00 0.00 -0.232 NA ATOM 14 C LIG 1 -3.307 2.293 3.079 0.00 0.00 +0.222 A ATOM 15 N LIG 1 -0.348 3.831 0.913 0.00 0.00 -0.263 N ATOM 16 C LIG 1 0.587 3.428 -0.112 0.00 0.00 +0.173 C ATOM 17 N LIG 1 -2.701 1.355 2.330 0.00 0.00 -0.233 NA ENDBRANCH 5 7 BRANCH 1 19 ATOM 18 C LIG 1 -2.965 -1.734 -2.382 0.00 0.00 +0.235 C ATOM 19 N LIG 1 -1.703 -1.859 -1.845 0.00 0.00 -0.269 N ATOM 20 H LIG 1 -1.073 -2.560 -2.211 0.00 0.00 +0.156 HD ATOM 21 O LIG 1 -3.749 -0.820 -2.131 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 -3.299 -2.832 -3.433 0.00 0.00 +0.137 C ATOM 23 C LIG 1 -3.090 -4.249 -2.896 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 -5.744 -3.047 -3.140 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -4.651 -2.618 -4.007 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 -4.755 -1.608 -4.149 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 3 27 ATOM 27 N LIG 1 2.212 -1.131 0.413 0.00 0.00 -0.265 N ATOM 28 H LIG 1 2.470 -1.923 -0.167 0.00 0.00 +0.157 HD ATOM 29 C LIG 1 3.217 -0.591 1.186 0.00 0.00 +0.268 C ATOM 30 O LIG 1 3.116 0.401 1.894 0.00 0.00 -0.268 OA BRANCH 29 31 ATOM 31 C LIG 1 4.519 -1.354 1.057 0.00 0.00 +0.129 A ATOM 32 C LIG 1 5.676 -1.025 1.777 0.00 0.00 -0.019 A ATOM 33 C LIG 1 5.749 0.112 2.753 0.00 0.00 +0.046 C ATOM 34 C LIG 1 6.817 -1.814 1.558 0.00 0.00 +0.027 A ATOM 35 C LIG 1 6.774 -2.875 0.659 0.00 0.00 +0.059 A ATOM 36 CL LIG 1 8.160 -3.846 0.383 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 5.586 -3.126 -0.004 0.00 0.00 +0.131 A ATOM 38 N LIG 1 4.458 -2.396 0.169 0.00 0.00 -0.249 NA ENDBRANCH 29 31 ENDBRANCH 3 27 TORSDOF 6