REMARK Name = BDB017067 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.059 0.864 1.312 0.00 0.00 +0.115 A ATOM 2 C LIG 1 3.286 0.211 1.238 0.00 0.00 +0.078 A ATOM 3 N LIG 1 4.170 1.081 1.844 0.00 0.00 -0.325 N ATOM 4 C LIG 1 3.468 2.173 2.270 0.00 0.00 +0.200 A ATOM 5 N LIG 1 2.200 2.084 1.953 0.00 0.00 -0.234 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 3.679 -1.070 0.663 0.00 0.00 +0.001 A ATOM 7 C LIG 1 4.008 -1.159 -0.697 0.00 0.00 +0.013 A ATOM 8 C LIG 1 4.409 -2.380 -1.243 0.00 0.00 +0.039 A ATOM 9 C LIG 1 4.473 -3.505 -0.430 0.00 0.00 +0.123 A ATOM 10 F LIG 1 4.856 -4.676 -0.954 0.00 0.00 -0.205 F ATOM 11 C LIG 1 4.142 -3.435 0.919 0.00 0.00 +0.039 A ATOM 12 C LIG 1 3.743 -2.215 1.468 0.00 0.00 +0.013 A ENDBRANCH 2 6 BRANCH 1 15 ATOM 13 C LIG 1 -1.574 0.762 0.396 0.00 0.00 +0.026 A ATOM 14 C LIG 1 -0.344 1.228 0.871 0.00 0.00 +0.041 A ATOM 15 C LIG 1 0.767 0.393 0.812 0.00 0.00 +0.092 A ATOM 16 N LIG 1 0.698 -0.865 0.311 0.00 0.00 -0.253 NA ATOM 17 C LIG 1 -0.495 -1.297 -0.141 0.00 0.00 +0.112 A ATOM 18 C LIG 1 -1.646 -0.533 -0.121 0.00 0.00 +0.031 A BRANCH 13 21 ATOM 19 N LIG 1 -4.679 2.360 0.284 0.00 0.00 -0.124 N ATOM 20 N LIG 1 -3.982 1.226 0.049 0.00 0.00 -0.127 NA ATOM 21 C LIG 1 -2.754 1.611 0.439 0.00 0.00 +0.205 A ATOM 22 N LIG 1 -2.729 2.911 0.890 0.00 0.00 -0.108 NA ATOM 23 N LIG 1 -3.963 3.382 0.783 0.00 0.00 -0.043 NA BRANCH 19 24 ATOM 24 C LIG 1 -6.103 2.499 0.024 0.00 0.00 +0.400 C BRANCH 24 25 ATOM 25 O LIG 1 -6.759 1.228 0.143 0.00 0.00 -0.440 OA BRANCH 25 26 ATOM 26 C LIG 1 -6.883 0.543 -1.027 0.00 0.00 +0.314 C ATOM 27 O LIG 1 -6.597 1.001 -2.125 0.00 0.00 -0.250 OA BRANCH 26 29 ATOM 28 C LIG 1 -8.805 -0.771 -0.103 0.00 0.00 +0.022 C ATOM 29 C LIG 1 -7.432 -0.865 -0.781 0.00 0.00 +0.059 C ATOM 30 C LIG 1 -6.450 -1.646 0.103 0.00 0.00 +0.022 C ATOM 31 C LIG 1 -7.586 -1.597 -2.124 0.00 0.00 +0.022 C ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 13 21 ENDBRANCH 1 15 BRANCH 3 32 ATOM 32 C LIG 1 5.600 0.885 2.064 0.00 0.00 +0.160 C BRANCH 32 33 ATOM 33 C LIG 1 6.410 0.993 0.792 0.00 0.00 -0.009 A ATOM 34 C LIG 1 7.352 0.019 0.415 0.00 0.00 +0.046 A ATOM 35 CL LIG 1 7.665 -1.385 1.374 0.00 0.00 -0.083 Cl ATOM 36 C LIG 1 8.090 0.158 -0.766 0.00 0.00 +0.020 A ATOM 37 C LIG 1 7.911 1.272 -1.582 0.00 0.00 +0.001 A ATOM 38 C LIG 1 6.998 2.256 -1.216 0.00 0.00 +0.000 A ATOM 39 C LIG 1 6.260 2.122 -0.038 0.00 0.00 +0.007 A ENDBRANCH 32 33 ENDBRANCH 3 32 TORSDOF 9