REMARK Name = BDB054440 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.092 0.061 -0.229 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.279 0.179 -0.484 0.00 0.00 +0.049 A ATOM 3 C LIG 1 1.201 -0.750 0.024 0.00 0.00 -0.039 A ATOM 4 C LIG 1 0.718 -1.809 0.803 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -0.647 -1.934 1.060 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.551 -1.003 0.544 0.00 0.00 +0.045 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 2.691 -0.624 -0.246 0.00 0.00 +0.040 C ATOM 8 C LIG 1 3.033 -0.741 -1.762 0.00 0.00 +0.010 C ATOM 9 C LIG 1 4.312 0.050 -2.122 0.00 0.00 +0.024 C ATOM 10 C LIG 1 5.311 0.131 -0.973 0.00 0.00 +0.111 C ATOM 11 N LIG 1 4.720 0.708 0.229 0.00 0.00 -0.267 N ATOM 12 C LIG 1 5.488 1.248 1.253 0.00 0.00 +0.408 C ATOM 13 O LIG 1 5.007 1.757 2.260 0.00 0.00 -0.226 OA ATOM 14 C LIG 1 3.265 0.668 0.364 0.00 0.00 +0.119 C BRANCH 8 15 ATOM 15 C LIG 1 3.149 -2.228 -2.162 0.00 0.00 +0.124 C BRANCH 15 16 ATOM 16 C LIG 1 3.090 -2.443 -3.653 0.00 0.00 +0.305 C ATOM 17 O LIG 1 2.940 -1.602 -4.521 0.00 0.00 -0.251 OA BRANCH 16 18 ATOM 18 O LIG 1 3.232 -3.744 -3.975 0.00 0.00 -0.481 OA ATOM 19 H LIG 1 3.162 -3.757 -4.953 0.00 0.00 +0.295 HD ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 8 15 BRANCH 12 20 ATOM 20 O LIG 1 6.853 1.127 1.000 0.00 0.00 -0.411 OA BRANCH 20 21 ATOM 21 C LIG 1 7.694 1.666 1.979 0.00 0.00 +0.133 A ATOM 22 C LIG 1 8.473 0.787 2.729 0.00 0.00 +0.046 A ATOM 23 C LIG 1 9.360 1.301 3.674 0.00 0.00 +0.004 A ATOM 24 C LIG 1 9.472 2.682 3.849 0.00 0.00 +0.000 A ATOM 25 C LIG 1 8.699 3.554 3.078 0.00 0.00 +0.004 A ATOM 26 C LIG 1 7.810 3.047 2.131 0.00 0.00 +0.046 A ENDBRANCH 20 21 ENDBRANCH 12 20 ENDBRANCH 3 7 BRANCH 1 27 ATOM 27 O LIG 1 -1.858 1.039 -0.801 0.00 0.00 -0.492 OA BRANCH 27 28 ATOM 28 C LIG 1 -3.260 1.056 -0.524 0.00 0.00 +0.235 C BRANCH 28 29 ATOM 29 C LIG 1 -4.021 0.175 -1.512 0.00 0.00 +0.100 C BRANCH 29 32 ATOM 30 C LIG 1 -6.584 1.562 -3.203 0.00 0.00 +0.088 C ATOM 31 C LIG 1 -6.504 0.763 -1.969 0.00 0.00 +0.126 A ATOM 32 C LIG 1 -5.481 0.182 -1.251 0.00 0.00 +0.086 A ATOM 33 N LIG 1 -6.000 -0.457 -0.148 0.00 0.00 -0.214 NA ATOM 34 C LIG 1 -7.301 -0.245 -0.229 0.00 0.00 +0.228 A ATOM 35 O LIG 1 -7.675 0.497 -1.319 0.00 0.00 -0.440 OA BRANCH 34 36 ATOM 36 C LIG 1 -8.365 -0.684 0.670 0.00 0.00 +0.037 A ATOM 37 C LIG 1 -8.044 -1.448 1.803 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -9.040 -1.881 2.682 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -10.372 -1.556 2.439 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -10.710 -0.799 1.319 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -9.712 -0.366 0.440 0.00 0.00 +0.013 A ENDBRANCH 34 36 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 11