REMARK Name = BDB006312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.774 -5.031 0.413 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.471 -3.678 0.960 0.00 0.00 -0.022 A ATOM 3 C LIG 1 1.321 -2.531 0.903 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.654 -1.476 1.530 0.00 0.00 +0.050 A ATOM 5 C LIG 1 1.231 -0.198 1.643 0.00 0.00 +0.027 A ATOM 6 C LIG 1 2.506 0.009 1.105 0.00 0.00 +0.015 A ATOM 7 C LIG 1 3.187 -1.027 0.463 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -0.570 -1.966 1.954 0.00 0.00 -0.339 N ATOM 9 C LIG 1 2.608 -2.301 0.371 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -0.688 -3.303 1.622 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.895 -4.118 1.944 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 4.542 -0.830 -0.121 0.00 0.00 +0.245 C ATOM 13 N LIG 1 4.820 0.433 -0.596 0.00 0.00 -0.305 N ATOM 14 H LIG 1 4.070 1.103 -0.687 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 5.330 -1.766 -0.188 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 6.075 0.740 -1.260 0.00 0.00 +0.100 C ATOM 17 C LIG 1 6.083 0.219 -2.701 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 6.337 2.234 -1.159 0.00 0.00 -0.027 A ATOM 19 C LIG 1 5.704 3.163 -2.001 0.00 0.00 +0.006 A ATOM 20 C LIG 1 5.947 4.533 -1.863 0.00 0.00 +0.015 A ATOM 21 C LIG 1 6.817 4.986 -0.875 0.00 0.00 +0.018 A ATOM 22 BR LIG 1 7.142 6.838 -0.687 0.00 0.00 -0.050 Br ATOM 23 C LIG 1 7.443 4.083 -0.020 0.00 0.00 +0.015 A ATOM 24 C LIG 1 7.200 2.715 -0.160 0.00 0.00 +0.006 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 25 ATOM 25 C LIG 1 -1.564 -1.189 2.697 0.00 0.00 +0.157 C BRANCH 25 26 ATOM 26 C LIG 1 -2.749 -0.780 1.855 0.00 0.00 -0.028 A ATOM 27 C LIG 1 -2.587 -0.136 0.621 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -3.698 0.260 -0.130 0.00 0.00 +0.009 A ATOM 29 C LIG 1 -5.001 0.035 0.338 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -5.161 -0.601 1.577 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -4.051 -0.998 2.329 0.00 0.00 +0.006 A BRANCH 29 32 ATOM 32 C LIG 1 -6.169 0.442 -0.459 0.00 0.00 -0.004 A ATOM 33 C LIG 1 -6.506 1.787 -0.710 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -7.582 2.118 -1.548 0.00 0.00 +0.015 A ATOM 35 C LIG 1 -8.359 1.112 -2.120 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -8.059 -0.223 -1.864 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -6.974 -0.553 -1.046 0.00 0.00 +0.009 A BRANCH 33 38 ATOM 38 C LIG 1 -5.755 2.919 -0.132 0.00 0.00 +0.337 C ATOM 39 O LIG 1 -5.342 3.885 -0.744 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 -5.654 2.822 1.205 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 -5.164 3.627 1.470 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 33 38 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 8 25 TORSDOF 8