REMARK Name = BDB005721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.200 -0.126 -0.644 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.116 0.291 -0.775 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.249 1.480 -0.072 0.00 0.00 +0.096 A ATOM 4 C LIG 1 0.946 1.564 0.643 0.00 0.00 +0.095 A ATOM 5 C LIG 1 1.159 2.586 1.564 0.00 0.00 +0.061 A ATOM 6 C LIG 1 0.123 3.488 1.691 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -1.038 3.449 0.986 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.241 2.457 0.077 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.800 0.559 0.297 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 0.238 4.609 2.638 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -0.768 5.487 2.735 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -1.629 5.477 2.214 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -0.407 6.392 3.653 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -1.065 7.353 4.015 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 0.840 6.056 4.125 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 1.231 4.867 3.423 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.478 2.543 -0.679 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -3.726 2.382 -0.063 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -4.890 2.475 -0.820 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -6.426 2.259 -0.087 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -4.778 2.739 -2.176 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -3.595 2.918 -2.810 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -2.480 2.832 -2.045 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 2.857 -1.908 -0.762 0.00 0.00 +0.146 C ATOM 25 N LIG 1 1.705 -1.168 -1.353 0.00 0.00 -0.291 N ATOM 26 C LIG 1 2.021 -0.948 -2.772 0.00 0.00 +0.109 C ATOM 27 C LIG 1 2.969 -2.087 -3.160 0.00 0.00 +0.021 C ATOM 28 C LIG 1 3.145 -2.913 -1.889 0.00 0.00 +0.032 C BRANCH 24 32 ATOM 29 C LIG 1 6.723 -0.351 1.766 0.00 0.00 +0.174 C ATOM 30 N LIG 1 5.795 -0.514 0.680 0.00 0.00 -0.255 N ATOM 31 N LIG 1 4.781 -1.390 0.775 0.00 0.00 -0.153 NA ATOM 32 C LIG 1 4.134 -1.175 -0.383 0.00 0.00 +0.171 A ATOM 33 N LIG 1 4.772 -0.291 -1.232 0.00 0.00 -0.218 NA ATOM 34 C LIG 1 5.794 0.120 -0.520 0.00 0.00 +0.219 A ENDBRANCH 24 32 ENDBRANCH 1 25 BRANCH 2 35 ATOM 35 C LIG 1 -1.164 -0.457 -1.444 0.00 0.00 +0.128 C BRANCH 35 36 ATOM 36 C LIG 1 -1.856 -1.580 -0.637 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -2.619 -1.077 0.602 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -2.747 -2.120 1.716 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -2.883 -3.557 1.207 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -4.243 -3.788 0.541 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -1.722 -3.942 0.272 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -0.933 -2.748 -0.277 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 6