REMARK Name = BDB010960 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.981 0.503 1.493 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.837 -0.282 1.305 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.582 0.320 1.145 0.00 0.00 +0.066 A ATOM 4 C LIG 1 1.445 1.709 1.163 0.00 0.00 +0.090 A ATOM 5 N LIG 1 0.195 2.314 1.007 0.00 0.00 -0.236 NA ATOM 6 C LIG 1 -0.840 1.555 0.854 0.00 0.00 +0.209 A ATOM 7 N LIG 1 -0.837 0.180 0.811 0.00 0.00 -0.251 N ATOM 8 C LIG 1 2.583 2.508 1.349 0.00 0.00 +0.081 A ATOM 9 C LIG 1 0.372 -0.511 0.936 0.00 0.00 +0.267 A ATOM 10 O LIG 1 0.543 -1.724 0.837 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 3.843 1.896 1.513 0.00 0.00 +0.019 A ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -2.058 -0.553 0.656 0.00 0.00 +0.142 A ATOM 13 N LIG 1 -2.126 -1.812 1.133 0.00 0.00 -0.237 NA ATOM 14 C LIG 1 -3.268 -2.510 0.992 0.00 0.00 +0.113 A ATOM 15 C LIG 1 -4.410 -1.998 0.407 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -4.405 -0.690 -0.092 0.00 0.00 -0.029 A ATOM 17 C LIG 1 -3.184 0.015 0.048 0.00 0.00 +0.051 A BRANCH 16 18 ATOM 18 C LIG 1 -5.681 0.006 -0.782 0.00 0.00 +0.056 C ATOM 19 C LIG 1 -5.501 0.406 -2.298 0.00 0.00 +0.022 C ATOM 20 C LIG 1 -6.187 -0.929 -2.671 0.00 0.00 -0.012 C ATOM 21 C LIG 1 -7.091 -0.911 -3.886 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -6.882 -0.866 -1.291 0.00 0.00 +0.022 C BRANCH 18 23 ATOM 23 C LIG 1 -6.153 1.222 0.114 0.00 0.00 +0.148 A ATOM 24 N LIG 1 -6.672 1.181 1.379 0.00 0.00 -0.259 N ATOM 25 C LIG 1 -6.899 2.474 1.736 0.00 0.00 +0.229 A ATOM 26 N LIG 1 -6.514 3.269 0.766 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -6.034 2.481 -0.252 0.00 0.00 -0.134 NA BRANCH 24 28 ATOM 28 C LIG 1 -6.851 0.036 2.232 0.00 0.00 +0.450 C ATOM 29 F LIG 1 -7.378 -1.016 1.555 0.00 0.00 -0.185 F ATOM 30 F LIG 1 -7.709 0.306 3.251 0.00 0.00 -0.185 F ENDBRANCH 24 28 ENDBRANCH 18 23 ENDBRANCH 16 18 ENDBRANCH 7 12 BRANCH 8 31 ATOM 31 C LIG 1 2.462 4.010 1.371 0.00 0.00 +0.419 C ATOM 32 F LIG 1 3.668 4.630 1.558 0.00 0.00 -0.166 F ATOM 33 F LIG 1 1.974 4.534 0.213 0.00 0.00 -0.166 F ATOM 34 F LIG 1 1.669 4.475 2.377 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 1 35 ATOM 35 C LIG 1 5.338 -0.149 1.659 0.00 0.00 +0.119 C BRANCH 35 39 ATOM 36 C LIG 1 8.303 -0.067 -1.848 0.00 0.00 +0.009 C ATOM 37 C LIG 1 6.857 -0.572 -1.832 0.00 0.00 +0.000 C ATOM 38 C LIG 1 6.040 0.046 -0.673 0.00 0.00 +0.088 C ATOM 39 N LIG 1 5.779 -0.868 0.455 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 6.937 -1.713 0.740 0.00 0.00 +0.085 C ATOM 41 C LIG 1 7.229 -2.659 -0.430 0.00 0.00 +0.016 C ATOM 42 C LIG 1 6.801 -2.100 -1.788 0.00 0.00 +0.006 C ENDBRANCH 35 39 ENDBRANCH 1 35 TORSDOF 7