REMARK Name = BDB044801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.021 -1.734 -0.384 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.304 -0.443 0.391 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.250 0.351 -0.555 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.368 1.178 0.063 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -2.157 2.530 -0.209 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -2.998 3.532 0.228 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.109 3.145 0.975 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.354 1.792 1.259 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -5.201 4.343 1.554 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -1.008 2.690 -0.960 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -0.628 3.568 -1.280 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.482 0.799 0.799 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -0.391 1.476 -1.207 0.00 0.00 +0.230 C ATOM 14 O LIG 1 0.656 1.345 -1.820 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.750 -0.678 -1.574 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -1.621 -0.416 -3.116 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -2.891 -1.261 -3.338 0.00 0.00 +0.004 C ATOM 18 C LIG 1 -3.267 -0.966 -1.873 0.00 0.00 +0.023 C ATOM 19 N LIG 1 -1.142 -2.001 -1.266 0.00 0.00 -0.298 NA ATOM 20 H LIG 1 -0.782 -2.505 -2.087 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 21 ATOM 21 C LIG 1 -0.824 -0.690 1.804 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -0.529 0.251 2.806 0.00 0.00 +0.145 A ATOM 23 F LIG 1 0.208 1.328 2.487 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -0.993 0.090 4.111 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -0.626 1.257 5.322 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -1.766 -1.020 4.442 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -2.075 -1.963 3.461 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -1.612 -1.798 2.152 0.00 0.00 +0.007 A ENDBRANCH 2 21 BRANCH 1 31 ATOM 29 N LIG 1 2.463 -1.407 -0.509 0.00 0.00 -0.311 N ATOM 30 H LIG 1 2.378 -1.123 0.464 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 1.318 -1.680 -1.227 0.00 0.00 +0.231 C ATOM 32 O LIG 1 1.331 -1.958 -2.426 0.00 0.00 -0.274 OA BRANCH 29 36 ATOM 33 C LIG 1 6.143 0.946 0.212 0.00 0.00 +0.041 C ATOM 34 C LIG 1 4.826 0.202 0.075 0.00 0.00 +0.067 C ATOM 35 C LIG 1 4.164 0.271 -1.331 0.00 0.00 +0.057 C ATOM 36 C LIG 1 3.782 -1.218 -1.157 0.00 0.00 +0.078 C ATOM 37 C LIG 1 4.962 -1.329 -0.161 0.00 0.00 +0.057 C BRANCH 34 38 ATOM 38 O LIG 1 3.953 0.556 1.177 0.00 0.00 -0.389 OA ATOM 39 H LIG 1 3.782 1.509 1.065 0.00 0.00 +0.210 HD ENDBRANCH 34 38 ENDBRANCH 29 36 ENDBRANCH 1 31 TORSDOF 4