REMARK Name = BDB004780 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.757 1.234 -0.741 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.379 0.951 0.234 0.00 0.00 -0.025 A ATOM 3 C LIG 1 1.601 0.446 -0.258 0.00 0.00 +0.028 A ATOM 4 C LIG 1 2.680 0.167 0.595 0.00 0.00 +0.034 A ATOM 5 C LIG 1 2.528 0.383 1.963 0.00 0.00 +0.023 A ATOM 6 C LIG 1 1.323 0.874 2.469 0.00 0.00 +0.002 A ATOM 7 C LIG 1 0.258 1.154 1.613 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 3.860 -0.331 0.003 0.00 0.00 -0.281 N ATOM 9 H LIG 1 3.837 -0.433 -1.003 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 5.064 -0.597 0.630 0.00 0.00 +0.248 C ATOM 11 O LIG 1 5.349 -0.388 1.803 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 6.120 -1.161 -0.258 0.00 0.00 +0.037 A ATOM 13 C LIG 1 7.450 -0.775 -0.043 0.00 0.00 +0.014 A ATOM 14 C LIG 1 8.469 -1.282 -0.853 0.00 0.00 +0.016 A ATOM 15 C LIG 1 8.157 -2.184 -1.869 0.00 0.00 +0.018 A ATOM 16 BR LIG 1 9.534 -2.874 -2.965 0.00 0.00 -0.050 Br ATOM 17 C LIG 1 6.838 -2.590 -2.079 0.00 0.00 +0.016 A ATOM 18 C LIG 1 5.817 -2.082 -1.270 0.00 0.00 +0.014 A ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 N LIG 1 -1.478 -0.004 -1.089 0.00 0.00 -0.322 N ATOM 20 H LIG 1 -0.814 -0.721 -1.369 0.00 0.00 +0.148 HD BRANCH 19 21 ATOM 21 C LIG 1 -2.393 -0.603 -0.205 0.00 0.00 +0.130 A ATOM 22 C LIG 1 -3.073 -1.774 -0.611 0.00 0.00 +0.041 A ATOM 23 C LIG 1 -3.957 -2.353 0.321 0.00 0.00 +0.088 A ATOM 24 C LIG 1 -4.631 -3.532 -0.061 0.00 0.00 +0.063 A ATOM 25 C LIG 1 -4.441 -4.106 -1.333 0.00 0.00 +0.015 A ATOM 26 C LIG 1 -3.584 -3.521 -2.250 0.00 0.00 +0.002 A ATOM 27 N LIG 1 -4.142 -1.780 1.531 0.00 0.00 -0.235 NA ATOM 28 C LIG 1 -3.474 -0.654 1.798 0.00 0.00 +0.223 A ATOM 29 C LIG 1 -2.907 -2.363 -1.891 0.00 0.00 +0.013 A ATOM 30 N LIG 1 -2.617 -0.038 0.986 0.00 0.00 -0.220 NA BRANCH 24 31 ATOM 31 C LIG 1 -5.590 -4.257 0.832 0.00 0.00 +0.244 C ATOM 32 O LIG 1 -6.175 -5.269 0.460 0.00 0.00 -0.270 OA ATOM 33 N LIG 1 -5.806 -3.772 2.087 0.00 0.00 -0.325 N ATOM 34 H LIG 1 -5.346 -2.922 2.403 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 -6.462 -4.245 2.691 0.00 0.00 +0.145 HD ENDBRANCH 24 31 ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 1 36 ATOM 36 C LIG 1 -1.696 2.422 -0.441 0.00 0.00 +0.042 C BRANCH 36 37 ATOM 37 C LIG 1 -0.956 3.768 -0.549 0.00 0.00 +0.086 C BRANCH 37 39 ATOM 38 C LIG 1 -2.222 5.071 1.082 0.00 0.00 +0.104 C ATOM 39 N LIG 1 -1.747 4.982 -0.297 0.00 0.00 -0.308 NA ATOM 40 C LIG 1 -2.847 5.154 -1.241 0.00 0.00 +0.104 C ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 9