REMARK Name = BDB019355 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.767 -0.580 3.631 0.00 0.00 +0.164 C ATOM 2 N LIG 1 1.744 0.073 2.750 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.667 -0.083 1.383 0.00 0.00 +0.237 C ATOM 4 O LIG 1 0.746 -0.761 0.910 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 2.758 0.765 3.531 0.00 0.00 +0.140 C ATOM 6 C LIG 1 2.364 0.568 4.999 0.00 0.00 +0.134 C ATOM 7 C LIG 1 1.482 -0.675 4.972 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 -1.292 0.165 2.555 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -0.857 -0.288 1.748 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.508 0.287 3.682 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.765 1.058 4.603 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 -2.369 1.086 2.290 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 -4.219 0.109 -1.497 0.00 0.00 -0.010 A ATOM 14 C LIG 1 -2.962 0.722 -1.454 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -2.375 1.048 -0.229 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -3.032 0.767 0.977 0.00 0.00 -0.030 A ATOM 17 C LIG 1 -4.287 0.149 0.934 0.00 0.00 +0.006 A ATOM 18 C LIG 1 -4.876 -0.175 -0.292 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 -4.994 -2.819 -2.606 0.00 0.00 +0.067 C ATOM 20 C LIG 1 -5.186 -1.503 -3.272 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -4.830 -0.257 -2.773 0.00 0.00 +0.042 A ATOM 22 S LIG 1 -5.237 0.959 -3.917 0.00 0.00 -0.075 S ATOM 23 C LIG 1 -5.849 -0.249 -4.963 0.00 0.00 +0.156 A ATOM 24 N LIG 1 -5.773 -1.486 -4.530 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 3.495 0.342 5.826 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 3.890 1.209 6.028 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 2.746 0.570 0.467 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 2.652 -0.029 -0.876 0.00 0.00 -0.281 N ATOM 29 C LIG 1 1.654 0.232 -1.806 0.00 0.00 +0.248 C ATOM 30 O LIG 1 0.814 1.109 -1.816 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 1.766 -0.789 -2.853 0.00 0.00 +0.043 A ATOM 32 C LIG 1 2.770 -1.681 -2.487 0.00 0.00 -0.004 A ATOM 33 C LIG 1 3.067 -2.749 -3.311 0.00 0.00 +0.023 A ATOM 34 C LIG 1 2.347 -2.905 -4.501 0.00 0.00 +0.015 A ATOM 35 C LIG 1 1.333 -1.994 -4.851 0.00 0.00 +0.002 A ATOM 36 BR LIG 1 4.413 -3.993 -2.859 0.00 0.00 -0.050 Br ATOM 37 C LIG 1 1.032 -0.917 -4.017 0.00 0.00 +0.013 A ATOM 38 C LIG 1 3.337 -1.282 -1.169 0.00 0.00 +0.145 C ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 2.843 2.120 0.502 0.00 0.00 +0.012 C ATOM 40 C LIG 1 3.676 2.693 -0.651 0.00 0.00 +0.009 C ATOM 41 C LIG 1 1.517 2.874 0.632 0.00 0.00 +0.009 C ENDBRANCH 27 39 ENDBRANCH 3 27 TORSDOF 8