REMARK Name = BDB030407 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.666 -1.035 0.775 0.00 0.00 -0.004 A ATOM 2 C LIG 1 1.131 0.231 1.131 0.00 0.00 +0.164 A ATOM 3 F LIG 1 0.386 1.009 1.930 0.00 0.00 -0.202 F ATOM 4 C LIG 1 2.355 0.714 0.665 0.00 0.00 +0.180 A ATOM 5 F LIG 1 2.700 1.965 1.009 0.00 0.00 -0.200 F ATOM 6 C LIG 1 3.178 -0.052 -0.176 0.00 0.00 +0.082 A ATOM 7 C LIG 1 2.711 -1.343 -0.527 0.00 0.00 +0.061 A ATOM 8 C LIG 1 1.468 -1.820 -0.064 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 3.522 -2.206 -1.430 0.00 0.00 +0.243 C ATOM 10 O LIG 1 4.249 -1.727 -2.292 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 3.452 -3.559 -1.241 0.00 0.00 -0.325 N ATOM 12 H LIG 1 3.116 -3.963 -0.378 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 4.111 -4.110 -1.779 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 4.444 0.387 -0.622 0.00 0.00 -0.309 N ATOM 15 H LIG 1 4.731 -0.045 -1.512 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 5.419 1.255 -0.099 0.00 0.00 +0.067 A ATOM 17 C LIG 1 6.378 1.804 -0.970 0.00 0.00 +0.145 A ATOM 18 F LIG 1 6.358 1.462 -2.268 0.00 0.00 -0.204 F ATOM 19 C LIG 1 7.357 2.694 -0.535 0.00 0.00 +0.054 A ATOM 20 C LIG 1 7.390 3.057 0.806 0.00 0.00 +0.016 A ATOM 21 I LIG 1 8.839 4.381 1.485 0.00 0.00 -0.044 I ATOM 22 C LIG 1 6.455 2.532 1.698 0.00 0.00 +0.016 A ATOM 23 C LIG 1 5.476 1.638 1.244 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 -0.674 -1.527 1.263 0.00 0.00 +0.076 C BRANCH 24 28 ATOM 25 C LIG 1 -3.251 -0.602 -1.400 0.00 0.00 +0.083 A ATOM 26 C LIG 1 -2.296 -0.509 -0.384 0.00 0.00 +0.149 A ATOM 27 F LIG 1 -1.942 0.705 0.067 0.00 0.00 -0.203 F ATOM 28 C LIG 1 -1.710 -1.651 0.174 0.00 0.00 -0.006 A ATOM 29 C LIG 1 -2.106 -2.906 -0.309 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -3.062 -3.006 -1.323 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -3.635 -1.856 -1.867 0.00 0.00 +0.027 A BRANCH 25 32 ATOM 32 N LIG 1 -3.856 0.587 -1.920 0.00 0.00 -0.217 N ATOM 33 H LIG 1 -3.294 1.431 -1.797 0.00 0.00 +0.173 HD BRANCH 32 34 ATOM 34 S LIG 1 -5.466 0.891 -1.476 0.00 0.00 +0.049 S ATOM 35 O LIG 1 -6.265 -0.269 -1.813 0.00 0.00 -0.155 OA ATOM 36 O LIG 1 -5.785 2.192 -2.026 0.00 0.00 -0.155 OA BRANCH 34 38 ATOM 37 C LIG 1 -4.799 2.313 0.801 0.00 0.00 +0.037 C ATOM 38 C LIG 1 -5.513 1.098 0.332 0.00 0.00 +0.104 C ATOM 39 C LIG 1 -6.808 0.677 0.980 0.00 0.00 +0.033 C ATOM 40 C LIG 1 -5.572 -0.173 1.139 0.00 0.00 +0.033 C ENDBRANCH 34 38 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 8