REMARK Name = BDB025048 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.820 0.310 -0.893 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.738 -0.521 -0.557 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.005 -1.975 -0.536 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.881 -2.364 0.666 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.753 -2.866 -0.518 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.659 -2.268 -1.375 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.331 -0.921 -0.797 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.002 -0.470 -0.655 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.163 -1.118 -0.972 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -1.143 -0.306 -0.636 0.00 0.00 +0.111 A ATOM 11 N LIG 1 -0.641 0.886 -0.141 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.737 0.787 -0.124 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.763 1.637 0.295 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.082 1.184 0.148 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.385 -0.067 -0.405 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.972 -0.099 -1.026 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.443 2.031 0.285 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -1.340 2.290 1.796 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -2.232 3.461 2.223 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -1.929 4.718 1.397 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -2.059 4.453 -0.100 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -1.168 3.295 -0.545 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -2.049 3.732 3.700 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -1.478 4.679 4.210 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -2.604 2.773 4.466 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -2.413 3.054 5.385 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 6.578 2.450 -1.502 0.00 0.00 +0.282 C ATOM 28 O LIG 1 5.484 1.610 -1.131 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.609 -0.606 -0.776 0.00 0.00 +0.080 C BRANCH 29 30 ATOM 30 C LIG 1 -2.910 -2.076 -1.129 0.00 0.00 +0.025 C ATOM 31 C LIG 1 -4.346 -2.230 -1.681 0.00 0.00 +0.118 C ATOM 32 C LIG 1 -4.841 -3.668 -1.547 0.00 0.00 +0.031 C ATOM 33 C LIG 1 -4.909 -4.122 -0.087 0.00 0.00 +0.003 C ATOM 34 C LIG 1 -3.892 -3.425 0.817 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -2.631 -3.026 0.061 0.00 0.00 +0.006 C BRANCH 31 36 ATOM 36 O LIG 1 -5.249 -1.356 -1.002 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 -6.139 -1.525 -1.357 0.00 0.00 +0.210 HD ENDBRANCH 31 36 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7