REMARK Name = BDB030861 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.189 0.111 -2.469 0.00 0.00 +0.090 A ATOM 2 C LIG 1 -0.730 -0.827 -3.318 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -2.059 -1.096 -3.094 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.793 -0.518 -2.124 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -2.176 0.374 -1.341 0.00 0.00 +0.216 A ATOM 6 N LIG 1 -0.891 0.704 -1.477 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.599 0.623 -0.019 0.00 0.00 +0.052 A ATOM 8 C LIG 1 4.568 1.120 -1.339 0.00 0.00 +0.063 A ATOM 9 BR LIG 1 6.100 1.899 -2.153 0.00 0.00 -0.046 Br ATOM 10 C LIG 1 3.370 1.035 -2.067 0.00 0.00 +0.063 A ATOM 11 C LIG 1 2.209 0.476 -1.531 0.00 0.00 +0.010 A ATOM 12 C LIG 1 1.198 0.541 -2.539 0.00 0.00 +0.026 A ATOM 13 C LIG 1 1.754 1.166 -3.637 0.00 0.00 +0.093 A ATOM 14 C LIG 1 2.251 -0.013 -0.211 0.00 0.00 +0.012 A ATOM 15 N LIG 1 3.063 1.444 -3.347 0.00 0.00 -0.359 N ATOM 16 H LIG 1 3.718 1.900 -3.969 0.00 0.00 +0.165 HD ATOM 17 C LIG 1 3.442 0.066 0.528 0.00 0.00 +0.025 A BRANCH 7 19 ATOM 18 C LIG 1 6.092 0.306 1.970 0.00 0.00 +0.404 C ATOM 19 N LIG 1 5.809 0.714 0.700 0.00 0.00 -0.250 N ATOM 20 H LIG 1 6.595 1.138 0.223 0.00 0.00 +0.158 HD ATOM 21 O LIG 1 5.349 -0.236 2.772 0.00 0.00 -0.226 OA BRANCH 18 23 ATOM 22 C LIG 1 7.835 0.233 3.532 0.00 0.00 +0.282 C ATOM 23 O LIG 1 7.395 0.607 2.225 0.00 0.00 -0.453 OA ENDBRANCH 18 23 ENDBRANCH 7 19 ENDBRANCH 1 12 BRANCH 2 24 ATOM 24 C LIG 1 0.019 -1.516 -4.397 0.00 0.00 +0.421 C ATOM 25 F LIG 1 1.215 -2.029 -4.000 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -0.665 -2.578 -4.916 0.00 0.00 -0.166 F ATOM 27 F LIG 1 0.281 -0.711 -5.464 0.00 0.00 -0.166 F ENDBRANCH 2 24 BRANCH 5 28 ATOM 28 N LIG 1 -2.857 1.017 -0.325 0.00 0.00 -0.311 N ATOM 29 H LIG 1 -2.157 1.435 0.280 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.904 0.267 0.360 0.00 0.00 +0.075 C ATOM 31 C LIG 1 -4.777 1.265 1.151 0.00 0.00 +0.040 C ATOM 32 C LIG 1 -5.517 0.646 2.349 0.00 0.00 +0.052 C ATOM 33 C LIG 1 -5.717 -0.859 2.162 0.00 0.00 +0.018 C ATOM 34 C LIG 1 -4.400 -1.620 1.981 0.00 0.00 +0.003 C ATOM 35 C LIG 1 -3.311 -0.803 1.282 0.00 0.00 +0.022 C BRANCH 32 36 ATOM 36 N LIG 1 -4.784 0.897 3.594 0.00 0.00 -0.327 NA ATOM 37 H LIG 1 -5.307 0.518 4.383 0.00 0.00 +0.118 HD ATOM 38 H LIG 1 -4.715 1.901 3.756 0.00 0.00 +0.118 HD ENDBRANCH 32 36 ENDBRANCH 28 30 ENDBRANCH 5 28 TORSDOF 7