REMARK Name = BDB049320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.246 -0.495 -0.784 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -1.441 -0.989 0.051 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.583 -0.071 -0.428 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -3.835 -0.083 0.434 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.945 -0.382 -0.359 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -6.231 -0.470 0.135 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -6.399 -0.268 1.502 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -5.300 -0.004 2.332 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -7.975 -0.368 2.187 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.552 -0.622 -1.662 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -5.156 -0.921 -2.414 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -4.006 0.080 1.801 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.175 -0.543 -1.802 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.577 -0.797 -2.836 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.849 1.311 -0.604 0.00 0.00 +0.039 C ATOM 16 C LIG 1 -1.583 2.093 0.730 0.00 0.00 +0.029 C ATOM 17 C LIG 1 -2.590 3.220 0.953 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -2.473 4.269 -0.146 0.00 0.00 +0.249 C ATOM 19 F LIG 1 -1.555 5.203 0.213 0.00 0.00 -0.206 F ATOM 20 F LIG 1 -3.660 4.920 -0.249 0.00 0.00 -0.206 F ATOM 21 C LIG 1 -2.080 3.700 -1.503 0.00 0.00 +0.077 C ATOM 22 C LIG 1 -2.541 2.250 -1.636 0.00 0.00 +0.029 C ATOM 23 N LIG 1 -0.512 0.932 -1.144 0.00 0.00 -0.298 NA ATOM 24 H LIG 1 0.232 1.528 -0.776 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 25 ATOM 25 C LIG 1 -1.712 -2.485 0.047 0.00 0.00 -0.004 A ATOM 26 C LIG 1 -2.119 -3.109 1.240 0.00 0.00 +0.145 A ATOM 27 F LIG 1 -2.248 -2.369 2.354 0.00 0.00 -0.204 F ATOM 28 C LIG 1 -2.395 -4.476 1.293 0.00 0.00 +0.076 A ATOM 29 CL LIG 1 -2.901 -5.213 2.764 0.00 0.00 -0.081 Cl ATOM 30 C LIG 1 -2.267 -5.255 0.147 0.00 0.00 +0.023 A ATOM 31 C LIG 1 -1.865 -4.660 -1.047 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -1.590 -3.288 -1.097 0.00 0.00 +0.007 A ENDBRANCH 2 25 BRANCH 1 34 ATOM 33 O LIG 1 1.237 -1.109 1.058 0.00 0.00 -0.274 OA ATOM 34 C LIG 1 1.102 -0.593 -0.044 0.00 0.00 +0.231 C ATOM 35 N LIG 1 2.138 -0.030 -0.770 0.00 0.00 -0.308 N ATOM 36 H LIG 1 1.900 0.323 -1.693 0.00 0.00 +0.149 HD BRANCH 35 37 ATOM 37 C LIG 1 3.531 0.036 -0.334 0.00 0.00 +0.035 C ATOM 38 C LIG 1 3.694 0.858 0.962 0.00 0.00 +0.027 C ATOM 39 C LIG 1 5.173 0.961 1.356 0.00 0.00 +0.020 C ATOM 40 C LIG 1 6.076 0.202 0.351 0.00 0.00 +0.068 C ATOM 41 C LIG 1 5.610 -1.269 0.321 0.00 0.00 +0.020 C ATOM 42 C LIG 1 5.847 0.827 -1.040 0.00 0.00 +0.020 C ATOM 43 C LIG 1 4.139 -1.368 -0.108 0.00 0.00 +0.027 C ATOM 44 C LIG 1 4.368 0.736 -1.435 0.00 0.00 +0.027 C BRANCH 40 45 ATOM 45 C LIG 1 7.540 0.320 0.772 0.00 0.00 +0.311 C ATOM 46 O LIG 1 7.930 0.955 1.741 0.00 0.00 -0.250 OA BRANCH 45 47 ATOM 47 O LIG 1 8.409 -0.333 -0.031 0.00 0.00 -0.480 OA ATOM 48 H LIG 1 8.010 -0.809 -0.781 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 40 45 ENDBRANCH 35 37 ENDBRANCH 1 34 TORSDOF 5