REMARK Name = BDB021871 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.078 -0.684 -0.433 0.00 0.00 -0.278 N ATOM 2 C LIG 1 0.240 -0.483 0.024 0.00 0.00 +0.307 C ATOM 3 N LIG 1 1.103 -1.513 -0.287 0.00 0.00 -0.269 N ATOM 4 H LIG 1 0.844 -2.057 -1.095 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 0.565 0.533 0.632 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 9 ATOM 6 N LIG 1 -4.269 2.031 0.366 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 -3.523 1.538 1.533 0.00 0.00 +0.086 C ATOM 8 C LIG 1 -2.637 0.323 1.240 0.00 0.00 +0.038 C ATOM 9 C LIG 1 -2.040 0.412 -0.169 0.00 0.00 +0.080 C ATOM 10 C LIG 1 -3.147 0.550 -1.234 0.00 0.00 +0.038 C ATOM 11 C LIG 1 -4.487 1.003 -0.644 0.00 0.00 +0.086 C BRANCH 6 12 ATOM 12 C LIG 1 -5.452 2.830 0.747 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -5.762 3.834 -0.374 0.00 0.00 +0.024 C BRANCH 12 14 ATOM 14 C LIG 1 -6.689 1.979 1.119 0.00 0.00 +0.018 C BRANCH 14 16 ATOM 15 C LIG 1 -8.976 1.919 2.179 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -7.838 2.809 1.700 0.00 0.00 -0.002 C ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 3 17 ATOM 17 C LIG 1 2.421 -1.699 0.175 0.00 0.00 +0.035 A ATOM 18 C LIG 1 3.194 -2.670 -0.477 0.00 0.00 +0.025 A ATOM 19 C LIG 1 4.504 -2.932 -0.067 0.00 0.00 +0.030 A ATOM 20 C LIG 1 5.047 -2.216 1.003 0.00 0.00 +0.109 A ATOM 21 C LIG 1 4.278 -1.266 1.677 0.00 0.00 +0.030 A ATOM 22 C LIG 1 2.969 -1.005 1.257 0.00 0.00 +0.025 A BRANCH 20 23 ATOM 23 S LIG 1 6.690 -2.593 1.558 0.00 0.00 +0.074 S ATOM 24 O LIG 1 6.910 -2.024 2.869 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 6.886 -4.014 1.341 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 N LIG 1 7.681 -1.848 0.440 0.00 0.00 -0.198 N ATOM 27 H LIG 1 8.404 -2.460 0.077 0.00 0.00 +0.175 HD BRANCH 26 28 ATOM 28 C LIG 1 7.915 -0.462 0.518 0.00 0.00 +0.160 A ATOM 29 N LIG 1 6.924 0.331 0.960 0.00 0.00 -0.129 NA ATOM 30 N LIG 1 7.077 1.693 0.948 0.00 0.00 -0.110 NA ATOM 31 C LIG 1 8.214 2.231 0.463 0.00 0.00 +0.234 A ATOM 32 C LIG 1 9.237 1.448 -0.033 0.00 0.00 +0.072 A ATOM 33 C LIG 1 9.078 0.065 -0.018 0.00 0.00 +0.052 A BRANCH 31 34 ATOM 34 O LIG 1 8.398 3.597 0.430 0.00 0.00 -0.479 OA ATOM 35 C LIG 1 7.282 4.319 0.948 0.00 0.00 +0.279 C ENDBRANCH 31 34 ENDBRANCH 26 28 ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 3 17 BRANCH 1 36 ATOM 36 C LIG 1 -1.613 -2.041 -0.613 0.00 0.00 +0.144 C BRANCH 36 37 ATOM 37 C LIG 1 -1.303 -2.670 -1.956 0.00 0.00 -0.030 A ATOM 38 C LIG 1 -1.092 -1.906 -3.113 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -0.814 -2.524 -4.334 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -0.753 -3.912 -4.417 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -0.973 -4.685 -3.280 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -1.251 -4.069 -2.058 0.00 0.00 +0.005 A ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 11