REMARK Name = BDB045112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.180 0.400 -0.809 0.00 0.00 +0.166 C ENDROOT BRANCH 1 9 ATOM 2 C LIG 1 6.019 -4.047 0.635 0.00 0.00 +0.133 C ATOM 3 N LIG 1 6.604 -2.714 0.622 0.00 0.00 -0.292 N ATOM 4 C LIG 1 6.096 -1.726 -0.209 0.00 0.00 +0.304 C ATOM 5 N LIG 1 4.720 -1.564 -0.218 0.00 0.00 -0.283 N ATOM 6 C LIG 1 3.880 -1.816 0.964 0.00 0.00 +0.128 C ATOM 7 C LIG 1 2.919 -0.654 1.259 0.00 0.00 +0.127 C ATOM 8 N LIG 1 2.073 -0.311 0.108 0.00 0.00 -0.297 N ATOM 9 C LIG 1 0.773 0.108 0.356 0.00 0.00 +0.235 C ATOM 10 O LIG 1 0.369 0.301 1.509 0.00 0.00 -0.274 OA ATOM 11 C LIG 1 2.633 -0.632 -1.214 0.00 0.00 +0.127 C ATOM 12 C LIG 1 4.166 -0.642 -1.209 0.00 0.00 +0.128 C ATOM 13 O LIG 1 6.830 -1.009 -0.891 0.00 0.00 -0.252 OA ATOM 14 C LIG 1 8.029 -2.666 0.897 0.00 0.00 +0.133 C ENDBRANCH 1 9 BRANCH 1 15 ATOM 15 N LIG 1 -0.261 -0.673 -1.834 0.00 0.00 -0.178 NA ATOM 16 H LIG 1 -0.604 -0.408 -2.757 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 S LIG 1 -0.895 -2.171 -1.366 0.00 0.00 +0.059 S ATOM 18 O LIG 1 -1.000 -2.946 -2.582 0.00 0.00 -0.153 OA ATOM 19 O LIG 1 -0.159 -2.650 -0.220 0.00 0.00 -0.153 OA BRANCH 17 20 ATOM 20 C LIG 1 -2.541 -1.741 -0.852 0.00 0.00 +0.106 A ATOM 21 C LIG 1 -2.803 -1.483 0.497 0.00 0.00 +0.037 A ATOM 22 C LIG 1 -4.076 -1.049 0.892 0.00 0.00 -0.016 A ATOM 23 C LIG 1 -5.100 -0.917 -0.077 0.00 0.00 -0.018 A ATOM 24 C LIG 1 -6.370 -0.474 0.323 0.00 0.00 +0.008 A ATOM 25 C LIG 1 -6.626 -0.158 1.658 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -5.618 -0.283 2.609 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -4.825 -1.225 -1.420 0.00 0.00 +0.010 A ATOM 28 C LIG 1 -4.351 -0.729 2.230 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -3.550 -1.635 -1.811 0.00 0.00 +0.029 A ENDBRANCH 17 20 ENDBRANCH 15 17 ENDBRANCH 1 15 BRANCH 1 30 ATOM 30 C LIG 1 0.144 1.759 -1.462 0.00 0.00 +0.065 C BRANCH 30 31 ATOM 31 C LIG 1 -0.622 2.889 -0.805 0.00 0.00 -0.045 A ATOM 32 C LIG 1 -2.015 2.979 -0.956 0.00 0.00 +0.015 A ATOM 33 C LIG 1 -2.737 3.984 -0.303 0.00 0.00 +0.014 A ATOM 34 C LIG 1 -2.070 4.920 0.491 0.00 0.00 +0.011 A ATOM 35 C LIG 1 -0.684 4.844 0.634 0.00 0.00 +0.001 A ATOM 36 C LIG 1 0.036 3.832 -0.005 0.00 0.00 +0.004 A BRANCH 33 37 ATOM 37 C LIG 1 -4.217 4.017 -0.434 0.00 0.00 +0.116 C ATOM 38 N LIG 1 -4.890 5.122 -0.480 0.00 0.00 -0.285 NA ATOM 39 H LIG 1 -4.266 5.934 -0.465 0.00 0.00 +0.188 HD BRANCH 37 40 ATOM 40 N LIG 1 -4.924 2.853 -0.503 0.00 0.00 -0.343 N ATOM 41 H LIG 1 -4.592 2.100 0.092 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -5.914 3.030 -0.358 0.00 0.00 +0.144 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 8