REMARK Name = BDB009928 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.966 -0.960 -0.611 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.587 -0.795 -0.716 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.142 -1.585 -1.587 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -1.470 -1.284 -1.545 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 -1.602 -0.321 -0.652 0.00 0.00 +0.144 A ATOM 6 N LIG 1 0.389 -2.535 -2.367 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 1.712 -2.654 -2.201 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.367 -0.006 -0.105 0.00 0.00 -0.315 N ATOM 9 N LIG 1 2.503 -1.931 -1.370 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.891 0.254 -0.257 0.00 0.00 +0.018 A ATOM 11 C LIG 1 -3.926 -0.607 0.149 0.00 0.00 +0.015 A ATOM 12 C LIG 1 -5.184 -0.122 0.548 0.00 0.00 -0.041 A ATOM 13 C LIG 1 -5.376 1.272 0.514 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -4.365 2.137 0.090 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -3.129 1.630 -0.300 0.00 0.00 +0.011 A BRANCH 12 16 ATOM 16 C LIG 1 -6.327 -1.049 0.998 0.00 0.00 -0.013 C ATOM 17 C LIG 1 -5.957 -2.550 0.989 0.00 0.00 +0.015 C ATOM 18 C LIG 1 -7.539 -0.872 0.059 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -6.747 -0.693 2.441 0.00 0.00 +0.015 C ENDBRANCH 12 16 ENDBRANCH 5 10 BRANCH 1 20 ATOM 20 N LIG 1 2.747 -0.176 0.222 0.00 0.00 -0.324 N ATOM 21 H LIG 1 2.463 0.798 0.184 0.00 0.00 +0.148 HD BRANCH 20 23 ATOM 22 C LIG 1 4.886 0.028 -1.032 0.00 0.00 +0.028 C ATOM 23 C LIG 1 4.208 -0.309 0.292 0.00 0.00 +0.072 C BRANCH 23 24 ATOM 24 C LIG 1 4.662 -1.627 0.932 0.00 0.00 +0.009 C ATOM 25 C LIG 1 5.007 -2.904 0.109 0.00 0.00 +0.005 C ATOM 26 C LIG 1 6.096 -3.198 1.161 0.00 0.00 +0.001 C ATOM 27 C LIG 1 6.134 -1.683 1.439 0.00 0.00 +0.005 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 7 28 ATOM 28 C LIG 1 2.380 -3.703 -3.051 0.00 0.00 +0.375 C ATOM 29 O LIG 1 1.837 -4.487 -3.812 0.00 0.00 -0.242 OA BRANCH 28 30 ATOM 30 O LIG 1 3.728 -3.727 -2.924 0.00 0.00 -0.475 OA ATOM 31 H LIG 1 4.004 -4.446 -3.527 0.00 0.00 +0.296 HD ENDBRANCH 28 30 ENDBRANCH 7 28 BRANCH 8 32 ATOM 32 C LIG 1 -0.141 0.869 1.039 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 0.458 2.219 0.696 0.00 0.00 -0.028 A ATOM 34 C LIG 1 0.520 2.742 -0.605 0.00 0.00 +0.006 A ATOM 35 C LIG 1 1.089 3.997 -0.846 0.00 0.00 +0.013 A ATOM 36 C LIG 1 1.597 4.767 0.208 0.00 0.00 +0.055 A ATOM 37 C LIG 1 1.537 4.250 1.509 0.00 0.00 +0.013 A ATOM 38 C LIG 1 0.969 2.995 1.748 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 2.231 6.111 -0.056 0.00 0.00 +0.417 C ATOM 40 F LIG 1 3.567 6.011 -0.299 0.00 0.00 -0.166 F ATOM 41 F LIG 1 1.700 6.750 -1.136 0.00 0.00 -0.166 F ATOM 42 F LIG 1 2.103 6.976 0.988 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 10