REMARK Name = BDB010661 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.622 -0.257 -0.540 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.557 0.260 0.179 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -0.583 1.631 0.034 0.00 0.00 +0.115 A ATOM 4 C LIG 1 -1.613 1.850 -0.868 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -1.966 3.057 -1.335 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -1.216 4.044 -0.844 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -0.194 3.946 0.040 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 0.139 2.720 0.507 0.00 0.00 +0.102 A ATOM 9 N LIG 1 -2.224 0.688 -1.223 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -2.546 -2.184 0.635 0.00 0.00 +0.104 C ATOM 11 N LIG 1 -1.899 -1.589 -0.576 0.00 0.00 -0.293 N ATOM 12 C LIG 1 -2.513 -2.071 -1.839 0.00 0.00 +0.136 C ATOM 13 C LIG 1 -4.039 -1.942 -1.823 0.00 0.00 +0.179 C ATOM 14 O LIG 1 -4.610 -2.627 -0.699 0.00 0.00 -0.373 OA ATOM 15 C LIG 1 -4.104 -2.137 0.555 0.00 0.00 +0.136 C ATOM 16 C LIG 1 -4.694 -0.767 0.893 0.00 0.00 +0.040 C BRANCH 10 18 ATOM 17 C LIG 1 -2.213 -4.195 2.187 0.00 0.00 +0.006 C ATOM 18 C LIG 1 -2.024 -3.635 0.783 0.00 0.00 +0.022 C ENDBRANCH 10 18 ENDBRANCH 1 11 BRANCH 6 19 ATOM 19 C LIG 1 -1.522 5.419 -1.299 0.00 0.00 +0.220 A ATOM 20 N LIG 1 -0.797 6.444 -0.821 0.00 0.00 -0.269 N ATOM 21 H LIG 1 -0.038 6.401 -0.162 0.00 0.00 +0.174 HD ATOM 22 C LIG 1 -1.278 7.559 -1.386 0.00 0.00 +0.440 A ATOM 23 O LIG 1 -0.870 8.692 -1.191 0.00 0.00 -0.221 OA ATOM 24 O LIG 1 -2.309 7.212 -2.223 0.00 0.00 -0.295 OA ATOM 25 N LIG 1 -2.438 5.787 -2.135 0.00 0.00 -0.051 NA ENDBRANCH 6 19 BRANCH 8 26 ATOM 26 C LIG 1 1.213 2.672 1.481 0.00 0.00 +0.022 A ATOM 27 C LIG 1 0.966 2.458 2.844 0.00 0.00 +0.033 A ATOM 28 C LIG 1 2.028 2.424 3.743 0.00 0.00 +0.060 A ATOM 29 CL LIG 1 1.746 2.140 5.411 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 3.312 2.613 3.260 0.00 0.00 +0.130 A ATOM 31 N LIG 1 3.594 2.837 1.954 0.00 0.00 -0.261 NA ATOM 32 C LIG 1 2.540 2.875 1.104 0.00 0.00 +0.120 A ENDBRANCH 8 26 BRANCH 2 33 ATOM 33 C LIG 1 0.463 -0.522 0.857 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 1.775 -0.660 0.063 0.00 0.00 +0.009 C ATOM 35 C LIG 1 1.611 -1.571 -1.165 0.00 0.00 +0.005 C ATOM 36 C LIG 1 2.932 -1.767 -1.908 0.00 0.00 +0.003 C ATOM 37 C LIG 1 4.033 -2.297 -0.983 0.00 0.00 -0.014 C ATOM 38 C LIG 1 5.353 -2.434 -1.739 0.00 0.00 +0.007 C ATOM 39 C LIG 1 4.200 -1.386 0.239 0.00 0.00 +0.003 C ATOM 40 C LIG 1 2.881 -1.198 0.984 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 6