REMARK Name = BDB049446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 6.169 0.062 1.788 0.00 0.00 -0.275 OA ATOM 2 C LIG 1 5.072 0.576 1.558 0.00 0.00 +0.220 C ATOM 3 N LIG 1 4.141 0.073 0.639 0.00 0.00 -0.268 N ATOM 4 C LIG 1 2.921 0.785 0.326 0.00 0.00 +0.082 A ATOM 5 C LIG 1 2.828 2.136 0.740 0.00 0.00 -0.020 A ATOM 6 C LIG 1 1.687 2.914 0.461 0.00 0.00 +0.029 A ATOM 7 C LIG 1 0.590 2.362 -0.197 0.00 0.00 +0.036 A ATOM 8 N LIG 1 -0.602 3.135 -0.379 0.00 0.00 -0.299 N ATOM 9 H LIG 1 -0.478 4.018 0.136 0.00 0.00 +0.154 HD ATOM 10 C LIG 1 -1.826 2.577 0.044 0.00 0.00 +0.130 A ATOM 11 N LIG 1 -2.379 3.073 1.241 0.00 0.00 -0.199 N ATOM 12 C LIG 1 -3.527 2.507 1.788 0.00 0.00 +0.178 A ATOM 13 N LIG 1 -4.114 1.395 1.242 0.00 0.00 -0.211 NA ATOM 14 C LIG 1 -3.619 0.912 0.123 0.00 0.00 +0.127 A ATOM 15 N LIG 1 -4.114 -0.292 -0.359 0.00 0.00 -0.307 N ATOM 16 C LIG 1 -3.674 -0.963 -1.591 0.00 0.00 +0.138 C ATOM 17 C LIG 1 -3.966 -2.454 -1.375 0.00 0.00 +0.138 C ATOM 18 C LIG 1 -5.202 -2.399 -0.487 0.00 0.00 +0.058 C ATOM 19 O LIG 1 -2.909 -3.099 -0.648 0.00 0.00 -0.371 OA ATOM 20 C LIG 1 -2.065 -3.941 -1.428 0.00 0.00 +0.187 C ATOM 21 C LIG 1 -0.765 -3.293 -1.823 0.00 0.00 -0.000 C ATOM 22 C LIG 1 -0.251 -2.138 -1.365 0.00 0.00 +0.011 C ATOM 23 C LIG 1 1.051 -1.540 -1.829 0.00 0.00 +0.256 C ATOM 24 O LIG 1 1.825 -1.092 -0.715 0.00 0.00 -0.486 OA ATOM 25 C LIG 1 -4.924 -1.225 0.465 0.00 0.00 +0.103 C ATOM 26 C LIG 1 -3.807 3.254 2.913 0.00 0.00 +0.105 A ATOM 27 CL LIG 1 -5.074 3.058 4.019 0.00 0.00 -0.078 Cl ATOM 28 C LIG 1 -2.796 4.224 2.984 0.00 0.00 +0.157 A ATOM 29 N LIG 1 -1.918 4.129 1.982 0.00 0.00 -0.170 NA ATOM 30 C LIG 1 -2.497 1.605 -0.600 0.00 0.00 +0.087 A ATOM 31 C LIG 1 0.698 1.042 -0.648 0.00 0.00 +0.070 A ATOM 32 C LIG 1 3.984 2.784 1.455 0.00 0.00 +0.046 C ATOM 33 C LIG 1 1.825 0.242 -0.388 0.00 0.00 +0.144 A ATOM 34 C LIG 1 4.632 1.770 2.363 0.00 0.00 +0.101 C ENDROOT BRANCH 3 35 ATOM 35 C LIG 1 4.524 -1.149 -0.065 0.00 0.00 +0.117 C BRANCH 35 36 ATOM 36 C LIG 1 4.923 -0.852 -1.485 0.00 0.00 +0.007 C ATOM 37 C LIG 1 5.911 -1.736 -2.206 0.00 0.00 +0.005 C ATOM 38 C LIG 1 6.312 -0.346 -1.793 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 3 35 BRANCH 25 39 ATOM 39 C LIG 1 -4.167 -1.687 1.732 0.00 0.00 +0.178 C BRANCH 39 40 ATOM 40 O LIG 1 -4.436 -0.825 2.840 0.00 0.00 -0.393 OA ATOM 41 H LIG 1 -4.359 0.092 2.493 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 25 39 TORSDOF 4