REMARK Name = BDB048943 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.155 -0.254 -0.435 0.00 0.00 +0.129 A ATOM 2 C LIG 1 1.252 0.353 -1.048 0.00 0.00 +0.051 A ATOM 3 C LIG 1 1.850 -0.234 -2.174 0.00 0.00 -0.027 A ATOM 4 C LIG 1 1.346 -1.452 -2.653 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.261 -2.068 -2.025 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.331 -1.473 -0.911 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -0.359 0.362 0.683 0.00 0.00 -0.456 OA BRANCH 7 13 ATOM 8 C LIG 1 -4.659 1.762 -1.327 0.00 0.00 +0.047 C ATOM 9 C LIG 1 -3.865 1.187 -0.188 0.00 0.00 -0.005 A ATOM 10 C LIG 1 -4.480 0.822 1.020 0.00 0.00 +0.125 A ATOM 11 C LIG 1 -3.717 0.378 2.101 0.00 0.00 +0.049 A ATOM 12 C LIG 1 -2.339 0.218 1.961 0.00 0.00 +0.050 A ATOM 13 C LIG 1 -1.726 0.512 0.745 0.00 0.00 +0.129 A ATOM 14 C LIG 1 -2.479 1.021 -0.318 0.00 0.00 +0.053 A BRANCH 10 15 ATOM 15 O LIG 1 -5.826 1.014 1.154 0.00 0.00 -0.475 OA BRANCH 15 16 ATOM 16 C LIG 1 -6.664 -0.172 1.193 0.00 0.00 +0.200 C ATOM 17 C LIG 1 -6.935 -0.575 2.645 0.00 0.00 +0.067 C ATOM 18 C LIG 1 -6.170 -1.361 0.357 0.00 0.00 +0.067 C BRANCH 16 19 ATOM 19 C LIG 1 -8.010 0.284 0.594 0.00 0.00 +0.348 C ATOM 20 O LIG 1 -8.969 -0.449 0.393 0.00 0.00 -0.247 OA BRANCH 19 21 ATOM 21 O LIG 1 -8.051 1.612 0.308 0.00 0.00 -0.478 OA ATOM 22 H LIG 1 -7.189 2.019 0.548 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 7 13 ENDBRANCH 1 7 BRANCH 3 23 ATOM 23 C LIG 1 3.046 0.415 -2.819 0.00 0.00 +0.140 C BRANCH 23 24 ATOM 24 N LIG 1 4.253 0.092 -2.091 0.00 0.00 -0.307 N ATOM 25 H LIG 1 4.519 -0.883 -2.060 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 4.803 0.962 -1.180 0.00 0.00 +0.246 C ATOM 27 O LIG 1 4.424 2.121 -1.045 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 5.949 0.469 -0.364 0.00 0.00 +0.055 A ATOM 29 C LIG 1 6.127 -0.852 0.070 0.00 0.00 +0.054 A ATOM 30 CL LIG 1 5.000 -2.126 -0.243 0.00 0.00 -0.083 Cl ATOM 31 C LIG 1 7.253 -1.194 0.835 0.00 0.00 +0.033 A ATOM 32 C LIG 1 8.215 -0.232 1.182 0.00 0.00 +0.056 A ATOM 33 C LIG 1 8.022 1.091 0.767 0.00 0.00 +0.013 A ATOM 34 C LIG 1 6.903 1.435 0.004 0.00 0.00 +0.015 A BRANCH 32 35 ATOM 35 C LIG 1 9.408 -0.614 2.026 0.00 0.00 +0.417 C ATOM 36 F LIG 1 9.122 -0.604 3.356 0.00 0.00 -0.166 F ATOM 37 F LIG 1 10.471 0.220 1.861 0.00 0.00 -0.166 F ATOM 38 F LIG 1 9.868 -1.865 1.749 0.00 0.00 -0.166 F ENDBRANCH 32 35 ENDBRANCH 26 28 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 10