REMARK Name = BDB008242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.042 -1.288 -1.118 0.00 0.00 +0.128 A ATOM 2 N LIG 1 1.334 -0.937 -1.288 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 1.915 -0.110 -0.393 0.00 0.00 +0.128 A ATOM 4 C LIG 1 1.228 0.418 0.683 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -0.118 0.084 0.847 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -0.710 -0.794 -0.070 0.00 0.00 +0.052 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.886 0.611 1.965 0.00 0.00 -0.007 A ATOM 8 C LIG 1 -1.893 1.594 1.885 0.00 0.00 +0.030 A ATOM 9 C LIG 1 -2.688 2.063 3.005 0.00 0.00 +0.094 A ATOM 10 N LIG 1 -3.563 2.984 2.583 0.00 0.00 -0.171 NA ATOM 11 N LIG 1 -3.324 3.116 1.267 0.00 0.00 -0.270 N ATOM 12 C LIG 1 -4.127 4.057 0.517 0.00 0.00 +0.172 C ATOM 13 C LIG 1 -2.498 1.562 4.304 0.00 0.00 +0.030 A ATOM 14 C LIG 1 -1.484 0.592 4.409 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -2.305 2.325 0.787 0.00 0.00 +0.044 A ATOM 16 C LIG 1 -1.852 2.375 -0.628 0.00 0.00 +0.066 C ATOM 17 C LIG 1 -0.719 0.140 3.294 0.00 0.00 +0.009 A ENDBRANCH 5 7 BRANCH 1 19 ATOM 18 C LIG 1 -1.517 -2.875 -2.392 0.00 0.00 +0.235 C ATOM 19 N LIG 1 -0.401 -2.147 -2.119 0.00 0.00 -0.269 N ATOM 20 H LIG 1 0.307 -2.283 -2.830 0.00 0.00 +0.156 HD ATOM 21 O LIG 1 -1.518 -3.474 -3.476 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 -2.712 -2.950 -1.423 0.00 0.00 +0.137 C ATOM 23 C LIG 1 -3.678 -1.811 -1.746 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 -2.666 -5.370 -1.087 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -3.451 -4.230 -1.545 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 -4.313 -4.180 -1.004 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 3 27 ATOM 27 N LIG 1 3.256 0.149 -0.679 0.00 0.00 -0.265 N ATOM 28 H LIG 1 3.575 -0.359 -1.493 0.00 0.00 +0.157 HD ATOM 29 C LIG 1 4.153 0.898 0.054 0.00 0.00 +0.268 C ATOM 30 O LIG 1 3.925 1.467 1.114 0.00 0.00 -0.268 OA BRANCH 29 31 ATOM 31 C LIG 1 5.519 0.983 -0.552 0.00 0.00 +0.126 A ATOM 32 N LIG 1 6.562 0.739 0.282 0.00 0.00 -0.249 NA ATOM 33 C LIG 1 7.804 0.821 -0.254 0.00 0.00 +0.131 A ATOM 34 C LIG 1 8.051 1.128 -1.584 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 9.654 1.208 -2.189 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 6.966 1.372 -2.421 0.00 0.00 +0.024 A ATOM 37 C LIG 1 5.674 1.301 -1.900 0.00 0.00 +0.034 A ENDBRANCH 29 31 ENDBRANCH 3 27 TORSDOF 6