REMARK Name = BDB005244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.284 -0.499 0.733 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -1.514 0.010 -0.317 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.242 -0.386 -0.048 0.00 0.00 +0.077 A ATOM 4 C LIG 1 1.108 -0.301 -0.631 0.00 0.00 +0.161 C ATOM 5 N LIG 1 1.889 -1.014 0.427 0.00 0.00 -0.253 N ATOM 6 C LIG 1 1.045 -1.593 1.421 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.316 -2.366 2.324 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.278 -1.112 1.096 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -1.531 -1.178 1.598 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.281 -1.303 0.292 0.00 0.00 +0.042 A ATOM 11 C LIG 1 4.167 -1.403 1.390 0.00 0.00 -0.029 A ATOM 12 C LIG 1 3.796 -1.126 2.824 0.00 0.00 +0.045 C ATOM 13 C LIG 1 5.518 -1.747 1.165 0.00 0.00 +0.006 A ATOM 14 C LIG 1 6.013 -1.939 -0.121 0.00 0.00 +0.020 A ATOM 15 C LIG 1 5.158 -1.794 -1.200 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 5.752 -2.017 -2.800 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 3.812 -1.480 -1.000 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 1.592 1.108 -0.952 0.00 0.00 -0.018 A ATOM 19 C LIG 1 1.662 2.179 -0.027 0.00 0.00 -0.044 A ATOM 20 C LIG 1 1.247 2.060 1.416 0.00 0.00 +0.044 C ATOM 21 C LIG 1 2.112 3.441 -0.465 0.00 0.00 +0.023 A ATOM 22 C LIG 1 2.498 3.649 -1.786 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 3.042 5.202 -2.288 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 2.439 2.609 -2.701 0.00 0.00 +0.020 A ATOM 25 C LIG 1 1.989 1.354 -2.288 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 -4.646 -1.205 0.337 0.00 0.00 +0.149 A ATOM 27 C LIG 1 -3.723 -0.324 0.906 0.00 0.00 +0.062 A ATOM 28 C LIG 1 -4.196 0.702 1.727 0.00 0.00 +0.035 A ATOM 29 C LIG 1 -5.564 0.842 1.893 0.00 0.00 +0.111 A ATOM 30 N LIG 1 -6.478 0.040 1.306 0.00 0.00 -0.260 NA ATOM 31 C LIG 1 -5.997 -0.968 0.542 0.00 0.00 +0.157 A BRANCH 26 33 ATOM 32 C LIG 1 -4.107 -3.431 0.304 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -4.252 -2.237 -0.471 0.00 0.00 -0.493 OA ENDBRANCH 26 33 ENDBRANCH 1 27 BRANCH 2 34 ATOM 34 C LIG 1 -1.915 0.826 -1.457 0.00 0.00 +0.083 C ATOM 35 C LIG 1 -2.926 0.152 -2.381 0.00 0.00 +0.030 C ATOM 36 C LIG 1 -2.361 2.230 -1.051 0.00 0.00 +0.030 C ENDBRANCH 2 34 TORSDOF 5