REMARK Name = BDB006824 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.230 0.270 -0.921 0.00 0.00 +0.042 C ATOM 2 C LIG 1 -0.840 0.757 -2.268 0.00 0.00 +0.034 C ATOM 3 C LIG 1 -2.112 0.018 -2.672 0.00 0.00 +0.109 C ATOM 4 N LIG 1 -3.103 -0.000 -1.603 0.00 0.00 -0.297 N ATOM 5 C LIG 1 -4.440 -0.139 -1.996 0.00 0.00 +0.249 C ATOM 6 O LIG 1 -4.788 -0.292 -3.166 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -2.622 -0.439 -0.295 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -1.371 0.316 0.133 0.00 0.00 +0.034 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -5.508 -0.113 -0.981 0.00 0.00 +0.073 A ATOM 10 C LIG 1 -5.619 0.946 -0.082 0.00 0.00 +0.154 A ATOM 11 F LIG 1 -4.722 1.945 -0.097 0.00 0.00 -0.203 F ATOM 12 C LIG 1 -6.665 0.966 0.840 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 -6.806 2.252 1.976 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -7.611 -0.062 0.853 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -7.516 -1.110 -0.065 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -6.469 -1.133 -0.988 0.00 0.00 +0.016 A ENDBRANCH 5 9 BRANCH 1 17 ATOM 17 C LIG 1 0.885 1.211 -0.515 0.00 0.00 +0.178 A ATOM 18 N LIG 1 1.033 1.674 0.770 0.00 0.00 -0.196 NA ATOM 19 C LIG 1 2.150 2.358 0.688 0.00 0.00 +0.224 A ATOM 20 C LIG 1 2.900 3.066 1.738 0.00 0.00 +0.112 C ATOM 21 O LIG 1 2.668 2.405 -0.573 0.00 0.00 -0.338 OA ATOM 22 N LIG 1 1.819 1.643 -1.377 0.00 0.00 -0.061 NA ENDBRANCH 1 17 BRANCH 1 23 ATOM 23 C LIG 1 0.344 -1.173 -1.107 0.00 0.00 +0.070 C BRANCH 23 29 ATOM 24 C LIG 1 2.757 -1.885 1.608 0.00 0.00 +0.160 A ATOM 25 C LIG 1 2.103 -2.864 2.361 0.00 0.00 +0.163 A ATOM 26 F LIG 1 2.675 -3.368 3.466 0.00 0.00 -0.202 F ATOM 27 C LIG 1 0.847 -3.316 1.983 0.00 0.00 +0.043 A ATOM 28 C LIG 1 0.253 -2.778 0.847 0.00 0.00 +0.026 A ATOM 29 C LIG 1 0.945 -1.807 0.130 0.00 0.00 +0.045 A ATOM 30 N LIG 1 2.183 -1.387 0.488 0.00 0.00 -0.234 NA BRANCH 24 31 ATOM 31 N LIG 1 4.043 -1.474 2.018 0.00 0.00 -0.281 N ATOM 32 H LIG 1 4.183 -1.623 3.010 0.00 0.00 +0.155 HD BRANCH 31 38 ATOM 33 C LIG 1 6.493 1.511 -1.113 0.00 0.00 +0.065 C ATOM 34 C LIG 1 5.976 0.707 0.013 0.00 0.00 +0.035 A ATOM 35 N LIG 1 6.563 0.694 1.245 0.00 0.00 -0.280 N ATOM 36 H LIG 1 7.393 1.192 1.547 0.00 0.00 +0.189 HD ATOM 37 N LIG 1 5.931 -0.083 2.137 0.00 0.00 -0.158 NA ATOM 38 C LIG 1 4.908 -0.609 1.455 0.00 0.00 +0.146 A ATOM 39 C LIG 1 4.901 -0.148 0.119 0.00 0.00 +0.068 A ENDBRANCH 31 38 ENDBRANCH 24 31 ENDBRANCH 23 29 ENDBRANCH 1 23 TORSDOF 6