REMARK Name = BDB048293 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.250 0.301 -1.480 0.00 0.00 +0.142 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.085 0.932 -0.964 0.00 0.00 +0.134 A ATOM 3 N LIG 1 -2.302 0.356 -1.304 0.00 0.00 -0.290 N ATOM 4 C LIG 1 -3.507 1.006 -1.022 0.00 0.00 +0.262 A ATOM 5 O LIG 1 -4.607 0.639 -1.429 0.00 0.00 -0.267 OA ATOM 6 C LIG 1 -3.428 2.219 -0.195 0.00 0.00 +0.065 A ATOM 7 C LIG 1 -2.163 2.665 0.165 0.00 0.00 +0.080 A ATOM 8 C LIG 1 -2.048 3.813 0.953 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -3.192 4.491 1.375 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -4.460 4.037 1.013 0.00 0.00 +0.021 A ATOM 11 CL LIG 1 -3.037 5.900 2.350 0.00 0.00 -0.083 Cl ATOM 12 C LIG 1 -4.581 2.895 0.222 0.00 0.00 +0.017 A ATOM 13 N LIG 1 -1.003 2.020 -0.258 0.00 0.00 -0.232 NA BRANCH 3 14 ATOM 14 C LIG 1 -2.443 -0.943 -1.964 0.00 0.00 +0.161 C BRANCH 14 15 ATOM 15 C LIG 1 -2.863 -2.038 -1.001 0.00 0.00 -0.028 A ATOM 16 C LIG 1 -1.976 -2.549 -0.043 0.00 0.00 +0.005 A ATOM 17 C LIG 1 -2.383 -3.549 0.844 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -3.680 -4.051 0.784 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -4.574 -3.551 -0.159 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -4.169 -2.550 -1.044 0.00 0.00 +0.005 A ENDBRANCH 14 15 ENDBRANCH 3 14 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 N LIG 1 1.386 0.685 -0.602 0.00 0.00 -0.287 N ATOM 22 C LIG 1 2.032 1.910 -0.775 0.00 0.00 +0.247 C ATOM 23 O LIG 1 1.876 2.667 -1.727 0.00 0.00 -0.270 OA BRANCH 22 24 ATOM 24 C LIG 1 2.999 2.349 0.248 0.00 0.00 +0.037 A ATOM 25 C LIG 1 4.368 2.258 -0.016 0.00 0.00 +0.014 A ATOM 26 C LIG 1 5.281 2.694 0.945 0.00 0.00 +0.016 A ATOM 27 C LIG 1 4.816 3.227 2.150 0.00 0.00 +0.018 A ATOM 28 BR LIG 1 6.057 3.814 3.451 0.00 0.00 -0.050 Br ATOM 29 C LIG 1 3.447 3.338 2.403 0.00 0.00 +0.016 A ATOM 30 C LIG 1 2.532 2.904 1.444 0.00 0.00 +0.014 A ENDBRANCH 22 24 BRANCH 21 31 ATOM 31 C LIG 1 1.708 -0.258 0.481 0.00 0.00 +0.110 C BRANCH 31 32 ATOM 32 C LIG 1 2.738 -1.292 0.020 0.00 0.00 +0.034 C BRANCH 32 33 ATOM 33 C LIG 1 3.007 -2.358 1.087 0.00 0.00 +0.085 C BRANCH 33 34 ATOM 34 N LIG 1 1.826 -3.186 1.392 0.00 0.00 -0.308 NA ATOM 35 C LIG 1 2.038 -3.912 2.650 0.00 0.00 +0.104 C ATOM 36 C LIG 1 1.553 -4.148 0.319 0.00 0.00 +0.104 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 21 31 ENDBRANCH 1 21 BRANCH 1 38 ATOM 37 C LIG 1 -0.234 1.623 -3.679 0.00 0.00 +0.006 C ATOM 38 C LIG 1 0.516 0.487 -2.994 0.00 0.00 +0.027 C ENDBRANCH 1 38 TORSDOF 10