REMARK Name = BDB010613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.789 1.681 0.098 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.697 0.400 -0.421 0.00 0.00 -0.308 N ATOM 3 C LIG 1 1.743 -0.333 0.097 0.00 0.00 +0.115 A ATOM 4 C LIG 1 2.344 0.540 0.993 0.00 0.00 +0.184 A ATOM 5 N LIG 1 3.393 0.227 1.771 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 3.806 -1.036 1.594 0.00 0.00 +0.202 A ATOM 7 N LIG 1 3.308 -1.956 0.748 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 2.261 -1.616 -0.037 0.00 0.00 +0.101 A ATOM 9 N LIG 1 1.750 1.763 0.986 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -1.352 3.025 1.820 0.00 0.00 +0.030 C ATOM 11 C LIG 1 -0.398 3.669 0.808 0.00 0.00 +0.102 C ATOM 12 N LIG 1 -0.082 2.666 -0.268 0.00 0.00 -0.293 N ATOM 13 C LIG 1 0.216 3.302 -1.577 0.00 0.00 +0.136 C ATOM 14 C LIG 1 0.800 4.705 -1.387 0.00 0.00 +0.179 C ATOM 15 O LIG 1 -0.114 5.604 -0.749 0.00 0.00 -0.373 OA ATOM 16 C LIG 1 -1.015 4.952 0.171 0.00 0.00 +0.135 C ATOM 17 C LIG 1 -1.412 6.011 1.195 0.00 0.00 +0.040 C ENDBRANCH 1 12 BRANCH 6 18 ATOM 18 C LIG 1 4.953 -1.444 2.436 0.00 0.00 +0.220 A ATOM 19 N LIG 1 5.486 -0.557 3.294 0.00 0.00 -0.269 N ATOM 20 H LIG 1 5.192 0.394 3.448 0.00 0.00 +0.174 HD ATOM 21 C LIG 1 6.494 -1.178 3.920 0.00 0.00 +0.440 A ATOM 22 O LIG 1 7.217 -0.690 4.773 0.00 0.00 -0.221 OA ATOM 23 O LIG 1 6.580 -2.461 3.438 0.00 0.00 -0.295 OA ATOM 24 N LIG 1 5.543 -2.595 2.458 0.00 0.00 -0.051 NA ENDBRANCH 6 18 BRANCH 8 25 ATOM 25 C LIG 1 1.794 -2.632 -0.967 0.00 0.00 +0.004 A ATOM 26 C LIG 1 1.044 -3.726 -0.510 0.00 0.00 +0.030 A ATOM 27 C LIG 1 0.581 -4.689 -1.407 0.00 0.00 +0.042 A ATOM 28 CL LIG 1 -0.374 -6.000 -0.833 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 0.874 -4.590 -2.765 0.00 0.00 +0.020 A ATOM 30 C LIG 1 1.643 -3.524 -3.230 0.00 0.00 +0.002 A ATOM 31 C LIG 1 2.102 -2.554 -2.336 0.00 0.00 +0.010 A ENDBRANCH 8 25 BRANCH 2 32 ATOM 32 C LIG 1 -0.372 -0.068 -1.285 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LIG 1 -1.753 -0.193 -0.606 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -1.702 -1.088 0.648 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -3.053 -1.730 0.939 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -3.473 -2.679 -0.196 0.00 0.00 -0.014 C ATOM 37 C LIG 1 -4.987 -2.894 -0.168 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -3.000 -2.191 -1.578 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -2.810 -0.678 -1.622 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 5