REMARK Name = BDB005813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.706 0.366 0.376 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.557 0.485 -0.175 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.055 1.730 0.178 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -0.104 2.216 1.077 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -0.295 3.431 1.731 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -1.462 4.094 1.412 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.385 3.662 0.515 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -2.192 2.484 -0.139 0.00 0.00 +0.099 A ATOM 9 N LIG 1 0.966 1.373 1.173 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 17 ATOM 10 N LIG 1 6.675 -1.053 -0.384 0.00 0.00 -0.300 N ATOM 11 H LIG 1 6.323 -1.799 -0.962 0.00 0.00 +0.150 HD ATOM 12 C LIG 1 5.870 -0.765 0.691 0.00 0.00 +0.302 C ATOM 13 N LIG 1 4.518 -0.890 0.445 0.00 0.00 -0.282 N ATOM 14 C LIG 1 3.899 -1.031 -0.876 0.00 0.00 +0.131 C ATOM 15 C LIG 1 2.551 -0.273 -0.991 0.00 0.00 +0.091 C ATOM 16 C LIG 1 1.967 -0.511 -2.385 0.00 0.00 +0.029 C ATOM 17 N LIG 1 1.545 -0.671 0.071 0.00 0.00 -0.292 N ATOM 18 C LIG 1 2.213 -1.331 1.255 0.00 0.00 +0.091 C ATOM 19 C LIG 1 1.357 -1.413 2.520 0.00 0.00 +0.029 C ATOM 20 C LIG 1 3.590 -0.708 1.563 0.00 0.00 +0.131 C ATOM 21 O LIG 1 6.319 -0.432 1.783 0.00 0.00 -0.253 OA BRANCH 10 23 ATOM 22 C LIG 1 8.636 0.438 -0.291 0.00 0.00 +0.024 C ATOM 23 C LIG 1 8.118 -0.990 -0.258 0.00 0.00 +0.102 C ENDBRANCH 10 23 ENDBRANCH 1 17 BRANCH 6 24 ATOM 24 C LIG 1 -1.772 5.385 2.050 0.00 0.00 +0.201 A ATOM 25 N LIG 1 -2.896 6.028 1.710 0.00 0.00 -0.270 N ATOM 26 H LIG 1 -3.584 5.728 1.040 0.00 0.00 +0.174 HD ATOM 27 C LIG 1 -2.929 7.157 2.429 0.00 0.00 +0.440 A ATOM 28 O LIG 1 -3.804 8.008 2.392 0.00 0.00 -0.221 OA ATOM 29 O LIG 1 -1.807 7.200 3.220 0.00 0.00 -0.295 OA ATOM 30 N LIG 1 -1.066 6.004 2.937 0.00 0.00 -0.053 NA ENDBRANCH 6 24 BRANCH 8 31 ATOM 31 C LIG 1 -3.191 2.153 -1.141 0.00 0.00 +0.022 A ATOM 32 C LIG 1 -4.521 1.885 -0.789 0.00 0.00 +0.033 A ATOM 33 C LIG 1 -5.451 1.571 -1.775 0.00 0.00 +0.060 A ATOM 34 CL LIG 1 -7.075 1.210 -1.359 0.00 0.00 -0.082 Cl ATOM 35 C LIG 1 -5.032 1.547 -3.095 0.00 0.00 +0.130 A ATOM 36 N LIG 1 -3.764 1.820 -3.484 0.00 0.00 -0.261 NA ATOM 37 C LIG 1 -2.885 2.135 -2.502 0.00 0.00 +0.120 A ENDBRANCH 8 31 BRANCH 2 38 ATOM 38 C LIG 1 -1.222 -0.532 -0.975 0.00 0.00 +0.128 C BRANCH 38 39 ATOM 39 C LIG 1 -2.454 -1.178 -0.307 0.00 0.00 +0.009 C ATOM 40 C LIG 1 -2.041 -2.102 0.853 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -3.099 -3.164 1.128 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -3.264 -4.110 -0.074 0.00 0.00 -0.014 C ATOM 43 C LIG 1 -4.644 -4.769 -0.039 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -3.011 -3.403 -1.419 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -3.324 -1.912 -1.350 0.00 0.00 +0.005 C ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 6