REMARK Name = BDB006460 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.928 1.728 3.602 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.393 0.548 2.867 0.00 0.00 -0.022 A ATOM 3 C LIG 1 1.148 -0.387 2.092 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.258 -1.334 1.582 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.693 -2.404 0.780 0.00 0.00 +0.027 A ATOM 6 C LIG 1 2.057 -2.504 0.491 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.967 -1.564 0.975 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -1.007 -0.981 2.024 0.00 0.00 -0.339 N ATOM 9 C LIG 1 2.523 -0.511 1.789 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -0.935 0.151 2.814 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.132 0.777 3.449 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 4.405 -1.730 0.625 0.00 0.00 +0.245 C ATOM 13 N LIG 1 5.162 -0.578 0.589 0.00 0.00 -0.305 N ATOM 14 H LIG 1 4.689 0.315 0.592 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 4.851 -2.839 0.353 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 6.554 -0.594 0.171 0.00 0.00 +0.100 C ATOM 17 C LIG 1 7.462 -1.187 1.254 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 6.979 0.810 -0.226 0.00 0.00 -0.026 A ATOM 19 C LIG 1 7.180 1.120 -1.581 0.00 0.00 +0.020 A ATOM 20 C LIG 1 7.548 2.411 -1.963 0.00 0.00 +0.018 A ATOM 21 BR LIG 1 7.818 2.806 -3.792 0.00 0.00 -0.050 Br ATOM 22 C LIG 1 7.714 3.412 -1.009 0.00 0.00 +0.015 A ATOM 23 C LIG 1 7.507 3.120 0.338 0.00 0.00 +0.001 A ATOM 24 C LIG 1 7.138 1.831 0.727 0.00 0.00 +0.005 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 25 ATOM 25 C LIG 1 -2.229 -1.733 1.732 0.00 0.00 +0.157 C BRANCH 25 26 ATOM 26 C LIG 1 -3.102 -1.059 0.697 0.00 0.00 -0.028 A ATOM 27 C LIG 1 -4.466 -0.862 0.956 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -5.293 -0.255 0.007 0.00 0.00 +0.009 A ATOM 29 C LIG 1 -4.782 0.155 -1.234 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -3.419 -0.045 -1.492 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -2.591 -0.652 -0.543 0.00 0.00 +0.006 A BRANCH 29 32 ATOM 32 C LIG 1 -5.657 0.770 -2.244 0.00 0.00 -0.007 A ATOM 33 C LIG 1 -6.662 0.060 -2.947 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -7.482 0.763 -3.853 0.00 0.00 +0.012 A ATOM 35 C LIG 1 -7.309 2.128 -4.084 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -6.314 2.821 -3.409 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -5.500 2.150 -2.497 0.00 0.00 +0.009 A BRANCH 33 38 ATOM 38 C LIG 1 -6.914 -1.379 -2.801 0.00 0.00 +0.180 A ATOM 39 N LIG 1 -5.993 -2.332 -2.457 0.00 0.00 -0.239 N ATOM 40 H LIG 1 -5.012 -2.235 -2.231 0.00 0.00 +0.192 HD ATOM 41 N LIG 1 -6.555 -3.548 -2.440 0.00 0.00 -0.046 NA ATOM 42 N LIG 1 -7.815 -3.346 -2.790 0.00 0.00 -0.023 NA ATOM 43 N LIG 1 -8.051 -2.014 -3.026 0.00 0.00 -0.108 NA ENDBRANCH 33 38 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 8 25 TORSDOF 7