REMARK Name = BDB004826 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.612 0.252 0.573 0.00 0.00 +0.130 A ATOM 2 C LIG 1 1.895 -0.228 0.242 0.00 0.00 +0.044 A ATOM 3 C LIG 1 2.978 0.402 0.880 0.00 0.00 +0.088 A ATOM 4 C LIG 1 4.263 -0.069 0.576 0.00 0.00 +0.066 A ATOM 5 C LIG 1 4.495 -1.103 -0.341 0.00 0.00 +0.060 A ATOM 6 C LIG 1 3.420 -1.694 -0.973 0.00 0.00 +0.118 A ATOM 7 N LIG 1 2.784 1.432 1.721 0.00 0.00 -0.235 NA ATOM 8 C LIG 1 1.527 1.819 1.950 0.00 0.00 +0.223 A ATOM 9 C LIG 1 2.129 -1.272 -0.691 0.00 0.00 +0.058 A ATOM 10 N LIG 1 0.430 1.277 1.420 0.00 0.00 -0.220 NA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 5.440 0.517 1.247 0.00 0.00 +0.244 C ATOM 12 O LIG 1 5.598 0.466 2.458 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 6.371 1.084 0.420 0.00 0.00 -0.325 N ATOM 14 H LIG 1 6.173 1.289 -0.550 0.00 0.00 +0.145 HD ATOM 15 H LIG 1 7.128 1.583 0.869 0.00 0.00 +0.145 HD ENDBRANCH 4 11 BRANCH 1 16 ATOM 16 N LIG 1 -0.516 -0.355 -0.019 0.00 0.00 -0.320 N ATOM 17 H LIG 1 -0.506 -1.351 0.218 0.00 0.00 +0.148 HD BRANCH 16 18 ATOM 18 C LIG 1 -1.835 0.176 0.371 0.00 0.00 +0.116 C BRANCH 18 19 ATOM 19 C LIG 1 -2.214 1.378 -0.482 0.00 0.00 -0.025 A ATOM 20 C LIG 1 -2.031 1.375 -1.875 0.00 0.00 +0.025 A ATOM 21 C LIG 1 -2.399 2.483 -2.638 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -2.167 2.460 -4.343 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.955 3.606 -2.031 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.141 3.623 -0.649 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -2.773 2.517 0.120 0.00 0.00 +0.005 A ENDBRANCH 18 19 BRANCH 18 26 ATOM 26 C LIG 1 -2.888 -0.971 0.198 0.00 0.00 +0.110 C BRANCH 26 28 ATOM 27 C LIG 1 -2.440 -2.188 2.267 0.00 0.00 +0.104 C ATOM 28 N LIG 1 -2.468 -2.267 0.802 0.00 0.00 -0.306 NA ATOM 29 C LIG 1 -3.395 -3.326 0.387 0.00 0.00 +0.104 C ENDBRANCH 26 28 ENDBRANCH 18 26 ENDBRANCH 16 18 ENDBRANCH 1 16 BRANCH 6 30 ATOM 30 O LIG 1 3.671 -2.688 -1.867 0.00 0.00 -0.507 OA ATOM 31 H LIG 1 2.829 -3.012 -2.231 0.00 0.00 +0.292 HD ENDBRANCH 6 30 TORSDOF 7