REMARK Name = BDB006236 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.269 -0.276 -0.637 0.00 0.00 -0.232 N ATOM 2 C LIG 1 -1.393 -0.343 0.465 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.140 -0.440 -0.107 0.00 0.00 +0.031 A ATOM 4 C LIG 1 1.306 -0.565 0.189 0.00 0.00 +0.146 C ATOM 5 N LIG 1 1.928 -0.518 -1.170 0.00 0.00 -0.253 N ATOM 6 C LIG 1 0.931 -0.421 -2.190 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.057 -0.402 -3.403 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.326 -0.369 -1.475 0.00 0.00 +0.154 A ATOM 9 N LIG 1 -1.594 -0.235 -1.829 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.304 -0.657 -1.382 0.00 0.00 +0.055 A ATOM 11 C LIG 1 4.163 -0.973 -0.391 0.00 0.00 +0.112 A ATOM 12 N LIG 1 5.529 -1.114 -0.587 0.00 0.00 -0.315 N ATOM 13 C LIG 1 6.361 -1.462 0.557 0.00 0.00 +0.152 C ATOM 14 C LIG 1 6.132 -0.946 -1.836 0.00 0.00 +0.270 A ATOM 15 O LIG 1 7.336 -1.084 -2.034 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 5.194 -0.575 -2.940 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 5.849 -0.303 -4.509 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 3.881 -0.445 -2.702 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 1.687 0.542 1.162 0.00 0.00 -0.019 A ATOM 20 C LIG 1 1.772 1.925 0.862 0.00 0.00 -0.044 A ATOM 21 C LIG 1 1.476 2.509 -0.494 0.00 0.00 +0.044 C ATOM 22 C LIG 1 2.150 2.828 1.878 0.00 0.00 +0.023 A ATOM 23 C LIG 1 2.435 2.387 3.167 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 2.890 3.517 4.381 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 2.350 1.039 3.477 0.00 0.00 +0.020 A ATOM 26 C LIG 1 1.980 0.129 2.486 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 28 ATOM 27 C LIG 1 -4.452 0.477 -1.439 0.00 0.00 +0.145 A ATOM 28 C LIG 1 -3.677 -0.411 -0.681 0.00 0.00 +0.108 A ATOM 29 C LIG 1 -4.286 -1.498 -0.040 0.00 0.00 +0.050 A ATOM 30 C LIG 1 -5.673 -1.669 -0.119 0.00 0.00 +0.054 A ATOM 31 C LIG 1 -6.449 -0.758 -0.843 0.00 0.00 +0.022 A ATOM 32 C LIG 1 -5.839 0.315 -1.498 0.00 0.00 +0.049 A BRANCH 27 34 ATOM 33 C LIG 1 -3.898 1.503 -3.430 0.00 0.00 +0.277 C ATOM 34 O LIG 1 -3.888 1.590 -2.003 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 30 35 ATOM 35 C LIG 1 -6.296 -2.781 0.539 0.00 0.00 +0.099 C ATOM 36 N LIG 1 -6.790 -3.680 1.081 0.00 0.00 -0.191 NA ENDBRANCH 30 35 ENDBRANCH 1 28 BRANCH 2 37 ATOM 37 C LIG 1 -1.734 -0.189 1.928 0.00 0.00 +0.032 C ATOM 38 C LIG 1 -1.827 -1.528 2.655 0.00 0.00 +0.014 C ATOM 39 C LIG 1 -2.927 0.714 2.232 0.00 0.00 +0.014 C ENDBRANCH 2 37 TORSDOF 6