REMARK Name = BDB020149 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.602 0.185 0.775 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.482 -0.879 -0.127 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.622 -1.490 -0.669 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.882 -0.978 -0.320 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -3.019 0.112 0.556 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -1.865 0.689 1.101 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.505 -2.616 -1.606 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -1.035 -3.892 -1.239 0.00 0.00 +0.151 A ATOM 9 N LIG 1 -0.913 -4.913 -2.148 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 -1.283 -4.681 -3.424 0.00 0.00 +0.111 A ATOM 11 C LIG 1 -1.769 -3.469 -3.867 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.878 -2.431 -2.948 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 -0.631 -4.187 0.202 0.00 0.00 +0.435 C ATOM 14 F LIG 1 -1.579 -3.833 1.119 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -0.372 -5.505 0.448 0.00 0.00 -0.164 F ATOM 16 F LIG 1 0.509 -3.526 0.577 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.640 -0.024 1.671 0.00 0.00 -0.304 N ATOM 18 H LIG 1 1.545 -1.020 1.536 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 0.595 0.823 1.381 0.00 0.00 +0.245 C ATOM 20 O LIG 1 0.590 2.024 1.621 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 2.906 0.460 2.187 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 6.643 3.262 0.266 0.00 0.00 +0.047 C ATOM 23 C LIG 1 5.712 2.094 0.154 0.00 0.00 -0.015 A ATOM 24 C LIG 1 5.801 1.224 -0.932 0.00 0.00 +0.126 A ATOM 25 F LIG 1 6.708 1.446 -1.894 0.00 0.00 -0.205 F ATOM 26 C LIG 1 4.963 0.121 -1.043 0.00 0.00 +0.039 A ATOM 27 C LIG 1 4.019 -0.135 -0.048 0.00 0.00 +0.008 A ATOM 28 C LIG 1 3.908 0.711 1.069 0.00 0.00 -0.027 A ATOM 29 C LIG 1 4.770 1.823 1.157 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 3.374 -0.503 3.255 0.00 0.00 +0.014 C ATOM 31 C LIG 1 3.835 -1.914 2.958 0.00 0.00 +0.006 C ATOM 32 C LIG 1 4.815 -0.901 3.485 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -4.390 0.668 0.874 0.00 0.00 +0.144 C BRANCH 33 34 ATOM 34 N LIG 1 -4.859 1.529 -0.208 0.00 0.00 -0.281 N ATOM 35 C LIG 1 -5.724 1.044 -1.149 0.00 0.00 +0.278 C ATOM 36 N LIG 1 -6.143 -0.169 -1.225 0.00 0.00 -0.253 NA ATOM 37 H LIG 1 -6.768 -0.188 -2.039 0.00 0.00 +0.191 HD ATOM 38 O LIG 1 -6.191 1.875 -2.108 0.00 0.00 -0.466 OA ATOM 39 C LIG 1 -5.876 3.275 -2.091 0.00 0.00 +0.233 C ATOM 40 C LIG 1 -4.507 3.538 -1.511 0.00 0.00 +0.060 C ATOM 41 C LIG 1 -4.480 2.927 -0.129 0.00 0.00 +0.113 C ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8