REMARK Name = BDB006272 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.508 -0.767 0.363 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.590 -0.462 -0.661 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.634 -0.786 -0.115 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.088 -0.832 -0.416 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.618 -1.582 0.766 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.586 -1.941 1.677 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.665 -2.560 2.726 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.372 -1.435 1.077 0.00 0.00 +0.154 A ATOM 9 N LIG 1 0.922 -1.530 1.347 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.972 -1.895 0.919 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.930 -1.778 -0.264 0.00 0.00 +0.270 A ATOM 12 O LIG 1 -4.564 -1.508 -1.404 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.260 -2.029 -0.015 0.00 0.00 -0.326 N ATOM 14 H LIG 1 -6.880 -1.942 -0.813 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 -6.752 -2.434 1.196 0.00 0.00 +0.106 A ATOM 16 C LIG 1 -5.926 -2.591 2.235 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.514 -3.105 3.768 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.516 -2.311 2.083 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.525 0.621 -0.487 0.00 0.00 -0.022 A ATOM 20 C LIG 1 -2.583 1.454 0.647 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.979 2.790 0.535 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.325 3.308 -0.710 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.811 4.952 -0.847 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.280 2.503 -1.845 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.882 1.168 -1.733 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 26 C LIG 1 5.535 -0.038 0.775 0.00 0.00 +0.218 A ATOM 27 N LIG 1 4.763 0.980 0.379 0.00 0.00 -0.178 NA ATOM 28 C LIG 1 3.438 0.745 0.261 0.00 0.00 +0.245 A ATOM 29 C LIG 1 2.875 -0.485 0.489 0.00 0.00 +0.145 A ATOM 30 C LIG 1 3.735 -1.446 0.967 0.00 0.00 +0.147 A ATOM 31 N LIG 1 5.063 -1.248 1.098 0.00 0.00 -0.221 NA BRANCH 26 33 ATOM 32 C LIG 1 7.588 -0.480 1.901 0.00 0.00 +0.128 C ATOM 33 N LIG 1 6.892 0.235 0.855 0.00 0.00 -0.316 N ATOM 34 H LIG 1 6.978 1.245 0.888 0.00 0.00 +0.149 HD ENDBRANCH 26 33 BRANCH 28 35 ATOM 35 O LIG 1 2.604 1.818 0.036 0.00 0.00 -0.478 OA ATOM 36 C LIG 1 3.280 3.070 -0.042 0.00 0.00 +0.279 C ENDBRANCH 28 35 ENDBRANCH 1 29 BRANCH 2 37 ATOM 37 C LIG 1 0.866 -0.061 -2.091 0.00 0.00 +0.032 C ATOM 38 C LIG 1 2.092 -0.730 -2.708 0.00 0.00 +0.014 C ATOM 39 C LIG 1 0.848 1.443 -2.341 0.00 0.00 +0.014 C ENDBRANCH 2 37 TORSDOF 6