REMARK Name = BDB010916 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.540 0.091 -0.182 0.00 0.00 +0.109 A ATOM 2 S LIG 1 -0.473 -0.482 1.438 0.00 0.00 -0.067 S ATOM 3 C LIG 1 1.112 0.172 1.635 0.00 0.00 +0.051 A ATOM 4 C LIG 1 1.483 0.781 0.436 0.00 0.00 +0.080 A ATOM 5 C LIG 1 2.748 1.391 0.343 0.00 0.00 +0.033 A ATOM 6 C LIG 1 3.624 1.387 1.439 0.00 0.00 -0.031 A ATOM 7 C LIG 1 3.222 0.769 2.627 0.00 0.00 +0.018 A ATOM 8 C LIG 1 1.961 0.145 2.763 0.00 0.00 +0.071 A ATOM 9 N LIG 1 0.543 0.726 -0.577 0.00 0.00 -0.239 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -4.112 -0.697 -1.381 0.00 0.00 -0.033 A ATOM 11 C LIG 1 -2.989 -0.479 -0.548 0.00 0.00 +0.015 A ATOM 12 C LIG 1 -1.714 -0.144 -1.047 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.567 -0.011 -2.434 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.645 -0.217 -3.290 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -3.892 -0.555 -2.767 0.00 0.00 +0.004 A BRANCH 10 19 ATOM 16 C LIG 1 -8.123 -2.594 0.397 0.00 0.00 +0.007 C ATOM 17 C LIG 1 -6.638 -2.757 0.115 0.00 0.00 -0.012 C ATOM 18 C LIG 1 -6.155 -2.439 -1.314 0.00 0.00 +0.022 C ATOM 19 C LIG 1 -5.574 -1.068 -0.815 0.00 0.00 +0.056 C ATOM 20 C LIG 1 -5.711 -1.640 0.637 0.00 0.00 +0.022 C BRANCH 19 21 ATOM 21 C LIG 1 -6.558 0.155 -1.078 0.00 0.00 +0.144 A ATOM 22 N LIG 1 -6.461 1.427 -0.583 0.00 0.00 -0.320 N ATOM 23 C LIG 1 -5.453 1.971 0.284 0.00 0.00 +0.151 C ATOM 24 C LIG 1 -7.516 2.114 -1.102 0.00 0.00 +0.224 A ATOM 25 N LIG 1 -8.220 1.321 -1.874 0.00 0.00 -0.138 NA ATOM 26 N LIG 1 -7.610 0.089 -1.868 0.00 0.00 -0.134 NA ENDBRANCH 19 21 ENDBRANCH 10 19 ENDBRANCH 1 12 BRANCH 8 27 ATOM 27 C LIG 1 1.568 -0.511 4.059 0.00 0.00 +0.419 C ATOM 28 F LIG 1 1.327 -1.844 3.924 0.00 0.00 -0.166 F ATOM 29 F LIG 1 0.440 0.027 4.600 0.00 0.00 -0.166 F ATOM 30 F LIG 1 2.522 -0.407 5.028 0.00 0.00 -0.166 F ENDBRANCH 8 27 BRANCH 6 31 ATOM 31 C LIG 1 4.984 2.047 1.326 0.00 0.00 +0.119 C BRANCH 31 32 ATOM 32 N LIG 1 5.835 1.435 0.298 0.00 0.00 -0.298 NA ATOM 33 C LIG 1 6.191 0.040 0.621 0.00 0.00 +0.088 C ATOM 34 C LIG 1 7.534 -0.426 0.019 0.00 0.00 +0.000 C ATOM 35 C LIG 1 7.596 -1.950 -0.065 0.00 0.00 +0.009 C ATOM 36 C LIG 1 7.760 0.219 -1.347 0.00 0.00 +0.006 C ATOM 37 C LIG 1 7.726 1.746 -1.241 0.00 0.00 +0.016 C ATOM 38 C LIG 1 7.014 2.252 0.018 0.00 0.00 +0.085 C ENDBRANCH 31 32 ENDBRANCH 6 31 TORSDOF 6