REMARK Name = BDB005529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.168 0.167 -0.165 0.00 0.00 -0.320 N ATOM 2 C LIG 1 -0.142 0.049 -0.517 0.00 0.00 +0.077 A ATOM 3 C LIG 1 -1.238 -0.945 -0.540 0.00 0.00 +0.161 C ATOM 4 N LIG 1 -2.257 -0.191 -1.365 0.00 0.00 -0.252 N ATOM 5 C LIG 1 -1.835 1.151 -1.622 0.00 0.00 +0.272 C ATOM 6 O LIG 1 -2.421 2.055 -2.195 0.00 0.00 -0.268 OA ATOM 7 C LIG 1 -0.498 1.227 -1.091 0.00 0.00 +0.150 A ATOM 8 N LIG 1 0.498 2.137 -1.042 0.00 0.00 -0.222 NA ATOM 9 C LIG 1 1.525 1.485 -0.507 0.00 0.00 +0.149 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -3.465 -0.743 -1.806 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.465 -0.012 -2.339 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.670 -0.563 -2.756 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.684 0.333 -3.294 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -5.954 -1.924 -2.645 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.022 -2.431 -2.978 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -4.839 -2.752 -2.089 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -5.062 -4.456 -1.970 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -3.688 -2.179 -1.712 0.00 0.00 +0.050 A ENDBRANCH 4 10 BRANCH 3 19 ATOM 19 C LIG 1 -1.790 -1.282 0.840 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -2.316 -0.290 1.688 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.851 -0.623 2.936 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.868 -1.951 3.349 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.516 -2.360 4.889 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.354 -2.950 2.527 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.816 -2.617 1.281 0.00 0.00 +0.007 A ENDBRANCH 3 19 BRANCH 9 26 ATOM 26 C LIG 1 2.822 2.107 -0.278 0.00 0.00 +0.097 A ATOM 27 C LIG 1 3.992 1.766 -0.933 0.00 0.00 +0.231 A ATOM 28 N LIG 1 5.186 2.344 -0.692 0.00 0.00 -0.159 NA ATOM 29 C LIG 1 5.189 3.336 0.206 0.00 0.00 +0.321 A ATOM 30 N LIG 1 4.117 3.776 0.884 0.00 0.00 -0.202 NA ATOM 31 C LIG 1 2.950 3.157 0.607 0.00 0.00 +0.133 A BRANCH 27 32 ATOM 32 O LIG 1 3.930 0.744 -1.866 0.00 0.00 -0.479 OA ATOM 33 C LIG 1 5.120 0.610 -2.638 0.00 0.00 +0.279 C ENDBRANCH 27 32 BRANCH 29 34 ATOM 34 O LIG 1 6.425 3.898 0.434 0.00 0.00 -0.466 OA ATOM 35 C LIG 1 6.371 5.032 1.288 0.00 0.00 +0.280 C ENDBRANCH 29 34 ENDBRANCH 9 26 BRANCH 1 36 ATOM 36 C LIG 1 2.063 -0.825 0.431 0.00 0.00 +0.112 C ATOM 37 C LIG 1 1.865 -2.243 -0.104 0.00 0.00 +0.033 C BRANCH 36 38 ATOM 38 C LIG 1 2.076 -0.747 1.966 0.00 0.00 +0.184 C BRANCH 38 40 ATOM 39 C LIG 1 0.956 -1.361 3.946 0.00 0.00 +0.194 C ATOM 40 O LIG 1 0.984 -1.467 2.528 0.00 0.00 -0.381 OA ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 8