REMARK Name = BDB005778 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.693 -1.009 -0.706 0.00 0.00 +0.200 A ATOM 2 N LIG 1 0.151 -0.397 0.210 0.00 0.00 -0.310 N ATOM 3 C LIG 1 1.419 -0.364 -0.357 0.00 0.00 +0.096 A ATOM 4 C LIG 1 1.173 -0.655 -1.697 0.00 0.00 +0.095 A ATOM 5 C LIG 1 2.194 -0.584 -2.642 0.00 0.00 +0.061 A ATOM 6 C LIG 1 3.431 -0.231 -2.144 0.00 0.00 +0.112 A ATOM 7 N LIG 1 3.706 0.017 -0.836 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 2.712 -0.066 0.089 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -0.129 -1.011 -1.890 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -2.823 -2.222 -2.660 0.00 0.00 +0.030 C ATOM 11 C LIG 1 -3.018 -1.313 -1.442 0.00 0.00 +0.099 C ATOM 12 N LIG 1 -1.941 -1.456 -0.424 0.00 0.00 -0.290 N ATOM 13 C LIG 1 -2.276 -2.305 0.725 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -3.325 -3.356 0.324 0.00 0.00 +0.139 C ATOM 15 C LIG 1 -3.405 -4.225 1.568 0.00 0.00 +0.033 C ATOM 16 C LIG 1 -1.952 -4.297 2.054 0.00 0.00 +0.004 C ATOM 17 O LIG 1 -4.571 -2.793 -0.062 0.00 0.00 -0.373 OA ATOM 18 C LIG 1 -1.184 -3.205 1.291 0.00 0.00 +0.025 C ATOM 19 C LIG 1 -4.407 -1.548 -0.771 0.00 0.00 +0.182 C ENDBRANCH 1 12 BRANCH 6 20 ATOM 20 C LIG 1 4.583 -0.118 -3.054 0.00 0.00 +0.201 A ATOM 21 N LIG 1 5.785 0.193 -2.551 0.00 0.00 -0.270 N ATOM 22 H LIG 1 6.010 0.361 -1.584 0.00 0.00 +0.174 HD ATOM 23 C LIG 1 6.639 0.228 -3.581 0.00 0.00 +0.440 A ATOM 24 O LIG 1 7.832 0.476 -3.517 0.00 0.00 -0.221 OA ATOM 25 O LIG 1 5.944 -0.065 -4.730 0.00 0.00 -0.295 OA ATOM 26 N LIG 1 4.584 -0.288 -4.334 0.00 0.00 -0.053 NA ENDBRANCH 6 20 BRANCH 8 27 ATOM 27 C LIG 1 3.118 0.117 1.472 0.00 0.00 +0.022 A ATOM 28 C LIG 1 3.716 1.306 1.910 0.00 0.00 +0.033 A ATOM 29 C LIG 1 4.097 1.443 3.241 0.00 0.00 +0.060 A ATOM 30 CL LIG 1 4.812 2.900 3.797 0.00 0.00 -0.082 Cl ATOM 31 C LIG 1 3.878 0.382 4.104 0.00 0.00 +0.130 A ATOM 32 N LIG 1 3.319 -0.791 3.724 0.00 0.00 -0.261 NA ATOM 33 C LIG 1 2.972 -0.899 2.418 0.00 0.00 +0.120 A ENDBRANCH 8 27 BRANCH 2 34 ATOM 34 C LIG 1 -0.254 0.251 1.445 0.00 0.00 +0.128 C BRANCH 34 35 ATOM 35 C LIG 1 -0.733 1.721 1.354 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -2.076 1.903 0.621 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -1.913 2.512 -0.768 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -1.229 3.890 -0.727 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -2.255 5.025 -0.714 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -0.263 4.035 0.462 0.00 0.00 +0.003 C ATOM 41 C LIG 1 0.348 2.692 0.846 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 5