REMARK Name = BDB017554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.825 -1.330 2.528 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -2.327 -0.325 1.521 0.00 0.00 -0.039 A ATOM 3 C LIG 1 -3.090 0.151 0.426 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -2.544 1.212 -0.328 0.00 0.00 +0.051 A ATOM 5 N LIG 1 -3.310 1.851 -1.308 0.00 0.00 -0.322 N ATOM 6 H LIG 1 -2.939 2.649 -1.805 0.00 0.00 +0.169 HD ATOM 7 C LIG 1 -4.611 1.548 -1.573 0.00 0.00 +0.254 A ATOM 8 C LIG 1 -5.167 0.356 -0.887 0.00 0.00 +0.038 A ATOM 9 C LIG 1 -6.549 -0.070 -1.310 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -7.139 -1.142 -0.392 0.00 0.00 +0.023 C ATOM 11 C LIG 1 -6.093 -2.200 -0.076 0.00 0.00 +0.102 C ATOM 12 N LIG 1 -4.912 -1.562 0.496 0.00 0.00 -0.343 N ATOM 13 H LIG 1 -4.154 -2.225 0.638 0.00 0.00 +0.146 HD ATOM 14 O LIG 1 -5.268 2.203 -2.376 0.00 0.00 -0.268 OA ATOM 15 C LIG 1 -1.255 1.702 -0.100 0.00 0.00 +0.031 A ATOM 16 C LIG 1 -0.467 1.165 0.918 0.00 0.00 -0.031 A ATOM 17 C LIG 1 -4.439 -0.343 0.009 0.00 0.00 +0.045 A ATOM 18 C LIG 1 -1.018 0.168 1.729 0.00 0.00 +0.009 A ENDROOT BRANCH 16 19 ATOM 19 C LIG 1 0.930 1.691 1.172 0.00 0.00 +0.119 C BRANCH 19 20 ATOM 20 N LIG 1 1.810 1.594 -0.003 0.00 0.00 -0.295 NA ATOM 21 C LIG 1 3.090 2.305 0.224 0.00 0.00 +0.103 C ATOM 22 C LIG 1 4.311 1.404 0.517 0.00 0.00 +0.122 C ATOM 23 N LIG 1 4.516 0.457 -0.584 0.00 0.00 -0.310 N ATOM 24 C LIG 1 3.309 -0.049 -1.254 0.00 0.00 +0.122 C ATOM 25 C LIG 1 2.046 0.182 -0.388 0.00 0.00 +0.103 C BRANCH 23 26 ATOM 26 C LIG 1 5.692 -0.277 -0.594 0.00 0.00 +0.157 A ATOM 27 C LIG 1 6.062 -1.104 -1.670 0.00 0.00 +0.164 A ATOM 28 F LIG 1 5.288 -1.217 -2.762 0.00 0.00 -0.202 F ATOM 29 C LIG 1 7.260 -1.814 -1.650 0.00 0.00 +0.063 A ATOM 30 C LIG 1 8.089 -1.686 -0.551 0.00 0.00 +0.062 A ATOM 31 CL LIG 1 9.577 -2.535 -0.470 0.00 0.00 -0.082 Cl ATOM 32 C LIG 1 7.687 -0.850 0.476 0.00 0.00 +0.133 A ATOM 33 N LIG 1 6.524 -0.151 0.473 0.00 0.00 -0.236 NA ENDBRANCH 23 26 ENDBRANCH 19 20 ENDBRANCH 16 19 TORSDOF 3