REMARK Name = BDB003452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.444 0.210 0.299 0.00 0.00 -0.323 N ATOM 2 C LIG 1 0.743 -0.103 0.936 0.00 0.00 +0.069 A ATOM 3 C LIG 1 0.897 -1.468 0.728 0.00 0.00 +0.090 A ATOM 4 C LIG 1 2.015 -2.137 1.249 0.00 0.00 +0.034 A ATOM 5 C LIG 1 2.981 -1.418 1.976 0.00 0.00 -0.033 A ATOM 6 C LIG 1 2.801 -0.039 2.167 0.00 0.00 +0.006 A ATOM 7 N LIG 1 -0.137 -1.972 -0.006 0.00 0.00 -0.230 NA ATOM 8 C LIG 1 1.682 0.639 1.663 0.00 0.00 +0.028 A ATOM 9 C LIG 1 -0.924 -0.951 -0.293 0.00 0.00 +0.132 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 4.198 -2.149 2.506 0.00 0.00 +0.109 C ATOM 11 C LIG 1 5.511 -1.680 1.887 0.00 0.00 +0.214 C ATOM 12 C LIG 1 6.485 -2.823 1.629 0.00 0.00 +0.056 C ATOM 13 O LIG 1 6.096 -0.788 2.853 0.00 0.00 -0.390 OA ATOM 14 N LIG 1 5.548 -1.081 4.127 0.00 0.00 -0.093 NA ATOM 15 C LIG 1 4.511 -1.831 3.929 0.00 0.00 +0.066 C ATOM 16 C LIG 1 3.663 -2.341 5.048 0.00 0.00 +0.065 C ENDBRANCH 5 10 BRANCH 9 17 ATOM 17 C LIG 1 -2.193 -1.061 -1.123 0.00 0.00 +0.154 C ATOM 18 N LIG 1 -1.992 -1.955 -2.285 0.00 0.00 -0.227 N ATOM 19 C LIG 1 -2.949 -2.917 -2.644 0.00 0.00 +0.408 C ATOM 20 O LIG 1 -2.856 -3.679 -3.603 0.00 0.00 -0.226 OA ATOM 21 O LIG 1 -4.093 -2.983 -1.899 0.00 0.00 -0.450 OA ATOM 22 C LIG 1 -4.471 -1.907 -1.044 0.00 0.00 +0.236 C ATOM 23 C LIG 1 -3.300 -1.533 -0.190 0.00 0.00 +0.072 C BRANCH 18 24 ATOM 24 C LIG 1 -0.852 -1.724 -3.143 0.00 0.00 +0.043 A ATOM 25 C LIG 1 -0.328 -0.434 -3.321 0.00 0.00 +0.063 A ATOM 26 C LIG 1 0.790 -0.220 -4.127 0.00 0.00 +0.143 A ATOM 27 F LIG 1 1.243 1.034 -4.266 0.00 0.00 -0.204 F ATOM 28 C LIG 1 1.414 -1.278 -4.777 0.00 0.00 +0.076 A ATOM 29 CL LIG 1 2.790 -1.014 -5.773 0.00 0.00 -0.081 Cl ATOM 30 C LIG 1 0.910 -2.565 -4.621 0.00 0.00 +0.025 A ATOM 31 C LIG 1 -0.212 -2.783 -3.811 0.00 0.00 +0.025 A ENDBRANCH 18 24 ENDBRANCH 9 17 BRANCH 1 35 ATOM 32 C LIG 1 -2.120 4.137 0.421 0.00 0.00 +0.118 C ATOM 33 C LIG 1 -1.030 3.904 -0.636 0.00 0.00 +0.033 C ATOM 34 C LIG 1 -0.253 2.593 -0.448 0.00 0.00 +0.027 C ATOM 35 C LIG 1 -1.083 1.525 0.275 0.00 0.00 +0.089 C ATOM 36 C LIG 1 -1.541 1.993 1.670 0.00 0.00 +0.027 C ATOM 37 C LIG 1 -1.724 3.512 1.759 0.00 0.00 +0.033 C BRANCH 32 38 ATOM 38 O LIG 1 -3.339 3.510 -0.003 0.00 0.00 -0.377 OA BRANCH 38 40 ATOM 39 C LIG 1 -5.349 3.576 -1.286 0.00 0.00 +0.034 C ATOM 40 C LIG 1 -4.171 4.378 -0.772 0.00 0.00 +0.157 C ENDBRANCH 38 40 ENDBRANCH 32 38 ENDBRANCH 1 35 TORSDOF 6