REMARK Name = BDB042409 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.085 0.120 -0.652 0.00 0.00 +0.069 A ATOM 2 C LIG 1 -0.906 0.698 0.324 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -2.296 0.541 0.264 0.00 0.00 +0.056 A ATOM 4 C LIG 1 -2.881 -0.170 -0.815 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -2.053 -0.729 -1.795 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -0.665 -0.591 -1.713 0.00 0.00 +0.030 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -4.291 -0.306 -0.831 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.948 0.303 -2.014 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -5.621 -0.750 -2.921 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -6.629 -1.577 -2.223 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -6.910 -2.794 -2.979 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -6.225 -1.872 -0.830 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.718 -1.696 -0.539 0.00 0.00 +0.120 C ENDBRANCH 4 7 BRANCH 1 17 ATOM 14 C LIG 1 3.402 0.655 -0.010 0.00 0.00 +0.167 A ATOM 15 N LIG 1 3.398 -0.065 -1.176 0.00 0.00 -0.124 NA ATOM 16 N LIG 1 2.141 -0.323 -1.506 0.00 0.00 -0.060 NA ATOM 17 N LIG 1 1.327 0.239 -0.578 0.00 0.00 -0.219 N ATOM 18 C LIG 1 2.092 0.873 0.369 0.00 0.00 +0.149 A BRANCH 14 24 ATOM 19 C LIG 1 9.340 -0.529 -1.408 0.00 0.00 +0.105 C ATOM 20 N LIG 1 8.604 -0.380 -0.156 0.00 0.00 -0.302 NA ATOM 21 C LIG 1 7.421 -1.261 -0.101 0.00 0.00 +0.103 C ATOM 22 C LIG 1 6.071 -0.586 -0.422 0.00 0.00 +0.123 C ATOM 23 N LIG 1 5.838 0.624 0.374 0.00 0.00 -0.294 N ATOM 24 C LIG 1 4.587 1.155 0.689 0.00 0.00 +0.268 C ATOM 25 O LIG 1 4.468 2.038 1.540 0.00 0.00 -0.268 OA ATOM 26 C LIG 1 7.027 1.230 0.977 0.00 0.00 +0.123 C ATOM 27 C LIG 1 8.264 1.037 0.084 0.00 0.00 +0.103 C ENDBRANCH 14 24 ENDBRANCH 1 17 BRANCH 3 28 ATOM 28 N LIG 1 -3.177 1.148 1.196 0.00 0.00 -0.296 N ATOM 29 H LIG 1 -4.114 0.780 1.006 0.00 0.00 +0.154 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.004 1.318 2.595 0.00 0.00 +0.148 A ATOM 31 C LIG 1 -4.026 1.983 3.282 0.00 0.00 +0.102 A ATOM 32 C LIG 1 -3.837 2.026 4.657 0.00 0.00 +0.155 A ATOM 33 CL LIG 1 -5.023 2.722 5.697 0.00 0.00 -0.060 Cl ATOM 34 N LIG 1 -2.751 1.587 5.315 0.00 0.00 -0.222 NA ATOM 35 C LIG 1 -1.818 1.035 4.538 0.00 0.00 +0.225 A ATOM 36 N LIG 1 -1.886 0.879 3.210 0.00 0.00 -0.219 NA BRANCH 31 37 ATOM 37 N LIG 1 -5.231 2.357 2.637 0.00 0.00 -0.353 N ATOM 38 H LIG 1 -5.063 2.643 1.673 0.00 0.00 +0.143 HD ATOM 39 H LIG 1 -5.750 3.059 3.162 0.00 0.00 +0.143 HD ENDBRANCH 31 37 ENDBRANCH 28 30 ENDBRANCH 3 28 TORSDOF 6