REMARK Name = BDB035407 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.837 -0.830 0.355 0.00 0.00 -0.027 A ATOM 2 C LIG 1 -2.442 -1.003 0.466 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -1.571 0.084 0.464 0.00 0.00 +0.130 A ATOM 4 N LIG 1 -2.044 1.337 0.368 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -3.364 1.548 0.264 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -4.275 0.498 0.256 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.177 -0.106 0.559 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.767 0.920 0.516 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.654 2.123 0.379 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.082 0.282 0.671 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.332 0.873 0.694 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.450 0.043 0.861 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.270 -1.356 0.980 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.989 -1.943 0.953 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.899 -1.091 0.796 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.440 -1.409 0.722 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.798 -3.431 1.076 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.960 -3.760 2.096 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.249 -3.971 -0.046 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.952 -4.116 1.300 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.841 0.641 0.869 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.305 0.859 -0.501 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.143 0.009 -1.040 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.692 1.351 -0.550 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.682 0.190 -0.251 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.467 0.617 -1.509 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.162 1.254 -2.033 0.00 0.00 +0.022 C ATOM 28 C LIG 1 7.917 2.701 0.107 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -4.822 -2.093 0.343 0.00 0.00 +0.056 C ATOM 30 C LIG 1 -6.360 -1.889 0.570 0.00 0.00 +0.022 C ATOM 31 C LIG 1 -6.366 -3.173 1.433 0.00 0.00 -0.012 C ATOM 32 C LIG 1 -7.257 -3.163 2.659 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -4.859 -2.930 1.675 0.00 0.00 +0.022 C BRANCH 29 36 ATOM 34 C LIG 1 -5.086 -1.382 -2.802 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -4.642 -2.634 -2.255 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -4.512 -2.984 -0.938 0.00 0.00 +0.144 A ATOM 37 N LIG 1 -4.018 -4.204 -0.872 0.00 0.00 -0.134 NA ATOM 38 N LIG 1 -3.843 -4.663 -2.154 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -4.221 -3.710 -2.973 0.00 0.00 +0.224 A ENDBRANCH 29 36 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 N LIG 1 -3.849 2.874 0.204 0.00 0.00 -0.326 N ATOM 41 H LIG 1 -4.501 2.951 -0.571 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 C LIG 1 -2.945 3.990 0.295 0.00 0.00 +0.083 C ATOM 43 C LIG 1 -2.182 4.287 -1.010 0.00 0.00 +0.098 C ATOM 44 C LIG 1 -2.450 5.784 -0.740 0.00 0.00 +0.252 C ATOM 45 F LIG 1 -2.753 6.529 -1.828 0.00 0.00 -0.206 F ATOM 46 F LIG 1 -1.481 6.448 -0.070 0.00 0.00 -0.206 F ATOM 47 C LIG 1 -3.660 5.341 0.115 0.00 0.00 +0.098 C ENDBRANCH 40 42 ENDBRANCH 5 40 TORSDOF 9