REMARK Name = BDB005720 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.735 0.367 -0.711 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.667 -0.424 -0.060 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -2.543 0.506 0.507 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -3.609 0.093 1.304 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -3.725 -1.270 1.474 0.00 0.00 +0.112 A ATOM 6 N LIG 1 -2.902 -2.195 0.919 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 -2.207 1.788 0.165 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -1.867 -1.798 0.131 0.00 0.00 +0.099 A ATOM 9 C LIG 1 -1.144 1.682 -0.595 0.00 0.00 +0.200 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.818 -1.817 2.295 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -4.917 -3.143 2.454 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -4.312 -3.847 2.063 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -5.987 -3.362 3.228 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -6.404 -4.450 3.590 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -6.545 -2.147 3.549 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.739 -1.150 2.907 0.00 0.00 -0.053 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.100 -2.875 -0.467 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -1.211 -3.196 -1.828 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -0.474 -4.254 -2.352 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -0.579 -4.645 -4.019 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 0.346 -4.976 -1.500 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.468 -4.713 -0.178 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.266 -3.682 0.306 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 -0.482 2.690 -1.220 0.00 0.00 -0.292 N ATOM 25 C LIG 1 0.225 3.714 -0.396 0.00 0.00 +0.126 C ATOM 26 C LIG 1 -0.472 5.038 -0.734 0.00 0.00 +0.030 C ATOM 27 C LIG 1 -0.821 4.848 -2.196 0.00 0.00 +0.021 C ATOM 28 C LIG 1 -1.306 3.407 -2.223 0.00 0.00 +0.109 C BRANCH 25 29 ATOM 29 C LIG 1 0.397 3.537 1.067 0.00 0.00 +0.076 A ATOM 30 N LIG 1 -0.622 3.227 1.926 0.00 0.00 -0.260 N ATOM 31 H LIG 1 -1.591 3.010 1.705 0.00 0.00 +0.190 HD ATOM 32 N LIG 1 -0.190 3.141 3.193 0.00 0.00 -0.068 NA ATOM 33 N LIG 1 1.112 3.394 3.187 0.00 0.00 -0.138 NA ATOM 34 C LIG 1 1.490 3.638 1.898 0.00 0.00 +0.161 A ENDBRANCH 25 29 ENDBRANCH 9 24 BRANCH 1 35 ATOM 35 C LIG 1 0.462 -0.043 -1.428 0.00 0.00 +0.128 C BRANCH 35 40 ATOM 36 C LIG 1 5.282 -1.250 1.025 0.00 0.00 +0.007 C ATOM 37 C LIG 1 4.297 -1.375 -0.139 0.00 0.00 -0.014 C ATOM 38 C LIG 1 4.284 -0.078 -0.966 0.00 0.00 +0.003 C ATOM 39 C LIG 1 2.959 0.100 -1.697 0.00 0.00 +0.005 C ATOM 40 C LIG 1 1.790 0.267 -0.706 0.00 0.00 +0.009 C ATOM 41 C LIG 1 1.995 -0.561 0.579 0.00 0.00 +0.005 C ATOM 42 C LIG 1 2.893 -1.773 0.351 0.00 0.00 +0.003 C ENDBRANCH 35 40 ENDBRANCH 1 35 TORSDOF 6