REMARK Name = BDB010033 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.547 -1.773 -1.097 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.480 -0.901 -0.945 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.661 -1.651 -0.757 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.223 -2.959 -0.876 0.00 0.00 +0.184 A ATOM 5 N LIG 1 1.022 -4.032 -0.805 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 2.307 -3.703 -0.615 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.821 -2.458 -0.478 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 2.007 -1.387 -0.528 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.123 -3.021 -1.081 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -5.746 0.414 0.542 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -4.976 -0.282 -0.541 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -3.656 -0.696 -0.316 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -2.936 -1.370 -1.312 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -3.565 -1.676 -2.522 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -4.885 -1.283 -2.748 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.586 -0.588 -1.763 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 3.306 -4.827 -0.526 0.00 0.00 +0.375 C ATOM 18 O LIG 1 4.506 -4.721 -0.331 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 2.756 -6.053 -0.686 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 3.512 -6.668 -0.604 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 2.517 -0.108 -0.359 0.00 0.00 -0.324 N ATOM 22 H LIG 1 1.880 0.546 0.072 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 3.892 0.031 0.115 0.00 0.00 +0.072 C ATOM 24 C LIG 1 3.973 -0.208 1.623 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 4.323 1.445 -0.205 0.00 0.00 +0.009 C ATOM 26 C LIG 1 5.762 1.751 -0.540 0.00 0.00 +0.005 C ATOM 27 C LIG 1 4.713 1.819 -1.614 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 28 ATOM 28 C LIG 1 -0.542 0.542 -1.141 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 C LIG 1 -0.902 1.322 0.105 0.00 0.00 -0.026 A ATOM 30 C LIG 1 -0.526 0.929 1.399 0.00 0.00 +0.026 A ATOM 31 C LIG 1 -0.861 1.705 2.518 0.00 0.00 +0.053 A ATOM 32 CL LIG 1 -0.354 1.125 4.063 0.00 0.00 -0.083 Cl ATOM 33 C LIG 1 -1.574 2.898 2.372 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -1.940 3.300 1.076 0.00 0.00 +0.014 A ATOM 35 C LIG 1 -1.603 2.527 -0.039 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -1.948 3.746 3.559 0.00 0.00 +0.419 C ATOM 37 F LIG 1 -2.643 4.868 3.212 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -2.743 3.093 4.450 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -0.868 4.193 4.256 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 9