REMARK Name = BDB021322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.068 0.073 0.749 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -0.595 -1.176 0.555 0.00 0.00 +0.151 A ATOM 3 N LIG 1 -1.975 -1.149 0.521 0.00 0.00 -0.270 N ATOM 4 C LIG 1 -2.405 -2.449 0.388 0.00 0.00 +0.134 A ATOM 5 C LIG 1 -1.255 -3.199 0.301 0.00 0.00 +0.159 A ATOM 6 C LIG 1 -2.716 0.039 0.643 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -2.105 1.173 0.848 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 -0.137 -2.405 0.398 0.00 0.00 -0.217 NA ATOM 9 C LIG 1 -0.726 1.156 0.903 0.00 0.00 +0.126 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 4.353 0.502 0.995 0.00 0.00 +0.064 A ATOM 11 C LIG 1 3.681 -0.475 1.742 0.00 0.00 +0.016 A ATOM 12 C LIG 1 2.292 -0.610 1.660 0.00 0.00 +0.009 A ATOM 13 C LIG 1 1.538 0.236 0.837 0.00 0.00 -0.013 A ATOM 14 C LIG 1 2.211 1.213 0.087 0.00 0.00 +0.009 A ATOM 15 C LIG 1 3.601 1.346 0.169 0.00 0.00 +0.016 A BRANCH 10 16 ATOM 16 P LIG 1 6.118 0.621 1.110 0.00 0.00 +0.363 P ATOM 17 O LIG 1 6.697 0.725 2.493 0.00 0.00 -0.253 OA BRANCH 16 18 ATOM 18 O LIG 1 6.573 1.853 0.159 0.00 0.00 -0.305 OA BRANCH 18 20 ATOM 19 C LIG 1 8.941 1.605 -0.283 0.00 0.00 +0.034 C ATOM 20 C LIG 1 7.851 2.434 0.363 0.00 0.00 +0.167 C ENDBRANCH 18 20 ENDBRANCH 16 18 BRANCH 16 21 ATOM 21 O LIG 1 6.722 -0.653 0.312 0.00 0.00 -0.305 OA BRANCH 21 22 ATOM 22 C LIG 1 6.293 -0.913 -1.013 0.00 0.00 +0.167 C ATOM 23 C LIG 1 7.237 -1.921 -1.636 0.00 0.00 +0.034 C ENDBRANCH 21 22 ENDBRANCH 16 21 ENDBRANCH 10 16 ENDBRANCH 1 13 BRANCH 5 24 ATOM 24 C LIG 1 -1.157 -4.617 0.141 0.00 0.00 +0.121 C ATOM 25 N LIG 1 -1.107 -5.770 0.003 0.00 0.00 -0.189 NA ENDBRANCH 5 24 BRANCH 6 26 ATOM 26 N LIG 1 -4.090 0.014 0.571 0.00 0.00 -0.310 N ATOM 27 H LIG 1 -4.434 0.899 0.940 0.00 0.00 +0.149 HD BRANCH 26 28 ATOM 28 C LIG 1 -4.724 -0.217 -0.723 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 C LIG 1 -6.205 -0.350 -0.539 0.00 0.00 +0.012 A ATOM 30 C LIG 1 -7.059 0.747 -0.475 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -6.765 2.200 -0.526 0.00 0.00 +0.080 C ATOM 32 C LIG 1 -8.185 2.737 -0.706 0.00 0.00 +0.234 C ATOM 33 O LIG 1 -9.124 1.755 -0.211 0.00 0.00 -0.491 OA ATOM 34 C LIG 1 -8.423 0.579 -0.264 0.00 0.00 +0.124 A ATOM 35 C LIG 1 -8.998 -0.665 -0.102 0.00 0.00 +0.049 A ATOM 36 C LIG 1 -8.162 -1.780 -0.167 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -6.787 -1.615 -0.382 0.00 0.00 +0.129 A ATOM 38 F LIG 1 -6.014 -2.710 -0.432 0.00 0.00 -0.205 F ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 6 26 TORSDOF 10