REMARK Name = BDB012533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.815 -1.022 0.047 0.00 0.00 -0.253 N ATOM 2 C LIG 1 0.943 0.051 -0.558 0.00 0.00 +0.159 C ATOM 3 C LIG 1 -0.358 -0.328 0.033 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -0.277 -1.394 0.876 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -1.561 -1.691 1.338 0.00 0.00 +0.042 A ATOM 6 C LIG 1 -2.427 -0.802 0.697 0.00 0.00 +0.067 A ATOM 7 N LIG 1 -1.654 0.056 -0.079 0.00 0.00 -0.337 N ATOM 8 C LIG 1 1.082 -1.851 0.948 0.00 0.00 +0.254 C ATOM 9 O LIG 1 1.453 -2.790 1.632 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 17 ATOM 10 C LIG 1 6.133 -3.049 0.958 0.00 0.00 +0.152 C ATOM 11 N LIG 1 5.339 -2.155 0.126 0.00 0.00 -0.315 N ATOM 12 C LIG 1 5.961 -1.461 -0.912 0.00 0.00 +0.270 A ATOM 13 O LIG 1 7.157 -1.554 -1.179 0.00 0.00 -0.266 OA ATOM 14 C LIG 1 5.052 -0.578 -1.706 0.00 0.00 +0.107 A ATOM 15 CL LIG 1 5.708 0.280 -3.049 0.00 0.00 -0.078 Cl ATOM 16 C LIG 1 3.754 -0.474 -1.388 0.00 0.00 +0.050 A ATOM 17 C LIG 1 3.169 -1.191 -0.264 0.00 0.00 +0.055 A ATOM 18 C LIG 1 3.992 -2.006 0.426 0.00 0.00 +0.112 A ENDBRANCH 1 17 BRANCH 6 19 ATOM 19 C LIG 1 -3.842 -0.698 0.742 0.00 0.00 +0.068 A ATOM 20 N LIG 1 -4.643 -1.284 -0.237 0.00 0.00 -0.310 N ATOM 21 C LIG 1 -4.054 -2.067 -1.315 0.00 0.00 +0.152 C ATOM 22 C LIG 1 -6.036 -1.178 -0.203 0.00 0.00 +0.252 A ATOM 23 O LIG 1 -6.801 -1.647 -1.043 0.00 0.00 -0.268 OA ATOM 24 C LIG 1 -6.618 -0.440 0.950 0.00 0.00 +0.070 A ATOM 25 C LIG 1 -5.822 0.079 1.890 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -4.394 -0.058 1.787 0.00 0.00 +0.028 A ENDBRANCH 6 19 BRANCH 2 27 ATOM 27 C LIG 1 1.396 1.452 -0.179 0.00 0.00 -0.021 A ATOM 28 C LIG 1 1.588 2.420 -1.181 0.00 0.00 +0.007 A ATOM 29 C LIG 1 2.012 3.712 -0.855 0.00 0.00 +0.020 A ATOM 30 C LIG 1 2.245 4.050 0.475 0.00 0.00 +0.041 A ATOM 31 CL LIG 1 2.760 5.641 0.875 0.00 0.00 -0.084 Cl ATOM 32 C LIG 1 2.059 3.108 1.483 0.00 0.00 +0.020 A ATOM 33 C LIG 1 1.638 1.816 1.159 0.00 0.00 +0.007 A ENDBRANCH 2 27 BRANCH 7 34 ATOM 34 C LIG 1 -2.138 1.087 -1.026 0.00 0.00 +0.088 C ATOM 35 C LIG 1 -1.766 2.546 -0.895 0.00 0.00 +0.027 C ATOM 36 C LIG 1 -3.183 2.125 -0.686 0.00 0.00 +0.027 C ENDBRANCH 7 34 TORSDOF 4