REMARK Name = BDB027384 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.286 -1.020 1.249 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -0.331 -1.271 0.256 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.080 -2.613 -0.040 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -0.676 -3.671 0.560 0.00 0.00 -0.258 NA ATOM 5 C LIG 1 -1.597 -3.421 1.518 0.00 0.00 +0.045 A ATOM 6 C LIG 1 -1.912 -2.110 1.880 0.00 0.00 +0.030 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 0.331 -0.204 -0.374 0.00 0.00 -0.326 N ATOM 8 C LIG 1 1.747 -0.085 0.067 0.00 0.00 +0.133 C ATOM 9 C LIG 1 2.492 1.043 -0.718 0.00 0.00 +0.075 C ATOM 10 C LIG 1 2.455 0.740 -2.242 0.00 0.00 +0.031 C ATOM 11 C LIG 1 1.378 -0.281 -2.632 0.00 0.00 +0.021 C ATOM 12 C LIG 1 0.092 -0.109 -1.831 0.00 0.00 +0.105 C BRANCH 9 13 ATOM 13 C LIG 1 3.911 1.154 -0.130 0.00 0.00 +0.064 A ATOM 14 N LIG 1 4.099 2.117 0.816 0.00 0.00 -0.238 NA ATOM 15 C LIG 1 5.323 2.219 1.372 0.00 0.00 +0.130 A ATOM 16 CL LIG 1 5.476 3.468 2.536 0.00 0.00 -0.062 Cl ATOM 17 C LIG 1 6.389 1.394 1.071 0.00 0.00 +0.040 A ATOM 18 C LIG 1 6.183 0.391 0.133 0.00 0.00 +0.005 A ATOM 19 C LIG 1 4.931 0.261 -0.469 0.00 0.00 +0.025 A ENDBRANCH 9 13 BRANCH 9 20 ATOM 20 N LIG 1 1.767 2.337 -0.549 0.00 0.00 -0.319 NA ATOM 21 H LIG 1 0.786 2.123 -0.334 0.00 0.00 +0.119 HD ATOM 22 H LIG 1 2.131 2.758 0.313 0.00 0.00 +0.119 HD ENDBRANCH 9 20 ENDBRANCH 2 7 BRANCH 5 23 ATOM 23 C LIG 1 -2.266 -4.590 2.201 0.00 0.00 +0.038 C ATOM 24 C LIG 1 -2.796 -5.741 1.377 0.00 0.00 +0.010 C ATOM 25 C LIG 1 -3.755 -4.808 2.051 0.00 0.00 +0.010 C ENDBRANCH 5 23 BRANCH 1 26 ATOM 26 C LIG 1 -1.673 0.388 1.633 0.00 0.00 +0.161 C BRANCH 26 31 ATOM 27 C LIG 1 -3.351 3.550 -1.630 0.00 0.00 +0.147 A ATOM 28 C LIG 1 -3.360 2.392 -0.836 0.00 0.00 +0.147 A ATOM 29 N LIG 1 -4.271 1.363 -0.700 0.00 0.00 -0.231 NA ATOM 30 C LIG 1 -3.732 0.557 0.191 0.00 0.00 +0.202 A ATOM 31 N LIG 1 -2.519 1.016 0.635 0.00 0.00 -0.310 N ATOM 32 C LIG 1 -2.276 2.207 0.007 0.00 0.00 +0.166 A ATOM 33 N LIG 1 -1.219 3.022 0.159 0.00 0.00 -0.216 NA ATOM 34 C LIG 1 -1.320 4.096 -0.650 0.00 0.00 +0.225 A ATOM 35 N LIG 1 -2.312 4.408 -1.513 0.00 0.00 -0.219 NA BRANCH 27 36 ATOM 36 N LIG 1 -4.369 3.871 -2.520 0.00 0.00 -0.341 N ATOM 37 H LIG 1 -5.243 3.401 -2.311 0.00 0.00 +0.144 HD ATOM 38 H LIG 1 -4.401 4.862 -2.715 0.00 0.00 +0.144 HD ENDBRANCH 27 36 ENDBRANCH 26 31 ENDBRANCH 1 26 TORSDOF 7