REMARK Name = BDB063593 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.512 -0.840 2.371 0.00 0.00 +0.047 C ATOM 2 C LIG 1 -2.398 -1.279 1.465 0.00 0.00 -0.008 A ATOM 3 C LIG 1 -2.577 -1.429 0.080 0.00 0.00 +0.128 A ATOM 4 C LIG 1 -1.547 -1.948 -0.722 0.00 0.00 -0.008 A ATOM 5 C LIG 1 -1.731 -2.206 -2.190 0.00 0.00 +0.047 C ATOM 6 C LIG 1 -0.293 -2.195 -0.144 0.00 0.00 +0.012 A ATOM 7 C LIG 1 -0.075 -1.993 1.224 0.00 0.00 -0.029 A ATOM 8 C LIG 1 -1.134 -1.536 2.018 0.00 0.00 +0.012 A ENDROOT BRANCH 3 9 ATOM 9 O LIG 1 -3.792 -1.162 -0.491 0.00 0.00 -0.475 OA BRANCH 9 10 ATOM 10 C LIG 1 -4.050 0.197 -0.919 0.00 0.00 +0.200 C ATOM 11 C LIG 1 -2.876 1.189 -0.822 0.00 0.00 +0.067 C ATOM 12 C LIG 1 -4.508 0.097 -2.383 0.00 0.00 +0.067 C BRANCH 10 13 ATOM 13 C LIG 1 -5.259 0.728 -0.127 0.00 0.00 +0.348 C ATOM 14 O LIG 1 -6.001 0.099 0.613 0.00 0.00 -0.247 OA BRANCH 13 15 ATOM 15 O LIG 1 -5.516 2.039 -0.338 0.00 0.00 -0.478 OA ATOM 16 H LIG 1 -6.314 2.204 0.209 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 10 13 ENDBRANCH 9 10 ENDBRANCH 3 9 BRANCH 7 17 ATOM 17 C LIG 1 1.288 -2.238 1.828 0.00 0.00 +0.153 C BRANCH 17 18 ATOM 18 N LIG 1 2.111 -1.052 1.770 0.00 0.00 -0.220 N ATOM 19 C LIG 1 2.933 -0.734 0.721 0.00 0.00 +0.316 C ATOM 20 O LIG 1 3.090 -1.442 -0.263 0.00 0.00 -0.252 OA ATOM 21 N LIG 1 3.533 0.506 0.999 0.00 0.00 -0.246 N ATOM 22 C LIG 1 3.076 1.010 2.276 0.00 0.00 +0.211 C ATOM 23 C LIG 1 2.136 -0.084 2.724 0.00 0.00 +0.241 C ATOM 24 O LIG 1 1.517 -0.075 3.780 0.00 0.00 -0.273 OA BRANCH 21 25 ATOM 25 C LIG 1 4.455 1.220 0.187 0.00 0.00 +0.038 A ATOM 26 C LIG 1 4.964 2.460 0.613 0.00 0.00 +0.025 A ATOM 27 C LIG 1 5.873 3.182 -0.172 0.00 0.00 +0.022 A ATOM 28 C LIG 1 6.288 2.673 -1.397 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 7.403 3.557 -2.361 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 5.800 1.450 -1.840 0.00 0.00 +0.022 A ATOM 31 C LIG 1 4.890 0.732 -1.052 0.00 0.00 +0.025 A ENDBRANCH 21 25 ENDBRANCH 17 18 ENDBRANCH 7 17 TORSDOF 7