REMARK Name = BDB034039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.913 -2.022 1.163 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.179 -2.377 0.413 0.00 0.00 -0.309 N ATOM 3 H LIG 1 0.267 -1.964 -0.518 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.051 -2.354 2.336 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.853 -1.047 0.431 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 -2.635 -2.473 -1.573 0.00 0.00 +0.213 C ATOM 7 N LIG 1 -2.015 -1.408 -0.987 0.00 0.00 -0.304 N ATOM 8 H LIG 1 -1.798 -0.681 -1.667 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -2.718 -2.473 -2.802 0.00 0.00 -0.276 OA BRANCH 6 11 ATOM 10 C LIG 1 -3.482 -4.834 -1.494 0.00 0.00 +0.013 C ATOM 11 C LIG 1 -3.215 -3.568 -0.702 0.00 0.00 +0.092 C ENDBRANCH 6 11 ENDBRANCH 5 7 BRANCH 5 12 ATOM 12 C LIG 1 -3.141 -0.778 1.218 0.00 0.00 +0.094 C BRANCH 12 13 ATOM 13 C LIG 1 -3.896 0.383 0.648 0.00 0.00 +0.082 A ATOM 14 S LIG 1 -5.534 0.217 0.164 0.00 0.00 -0.072 S ATOM 15 C LIG 1 -5.612 1.911 -0.152 0.00 0.00 +0.039 A ATOM 16 C LIG 1 -4.352 2.469 0.064 0.00 0.00 +0.078 A ATOM 17 C LIG 1 -4.178 3.851 -0.144 0.00 0.00 +0.029 A ATOM 18 C LIG 1 -5.261 4.638 -0.554 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -6.530 4.073 -0.764 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -6.707 2.689 -0.573 0.00 0.00 +0.021 A ATOM 21 N LIG 1 -3.376 1.584 0.502 0.00 0.00 -0.244 NA BRANCH 19 22 ATOM 22 C LIG 1 -7.666 4.971 -1.225 0.00 0.00 +0.013 C ATOM 23 C LIG 1 -7.841 4.885 -2.751 0.00 0.00 +0.012 C ATOM 24 C LIG 1 -8.988 4.710 -0.497 0.00 0.00 +0.012 C ENDBRANCH 19 22 ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 2 25 ATOM 25 C LIG 1 1.318 -3.151 0.931 0.00 0.00 +0.093 C BRANCH 25 26 ATOM 26 C LIG 1 2.199 -3.647 -0.254 0.00 0.00 +0.011 C ATOM 27 C LIG 1 3.469 -4.392 0.222 0.00 0.00 +0.005 C ATOM 28 C LIG 1 4.064 -5.345 -0.821 0.00 0.00 +0.000 C ATOM 29 C LIG 1 3.734 -4.915 -2.240 0.00 0.00 +0.000 C ATOM 30 C LIG 1 2.221 -4.889 -2.475 0.00 0.00 +0.000 C ATOM 31 C LIG 1 1.407 -4.550 -1.219 0.00 0.00 +0.005 C ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 2.116 -2.319 1.968 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 N LIG 1 2.427 -0.977 1.484 0.00 0.00 -0.298 N ATOM 34 H LIG 1 1.634 -0.355 1.502 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 3.582 -0.350 1.886 0.00 0.00 +0.300 C ATOM 36 N LIG 1 3.558 0.974 1.516 0.00 0.00 -0.296 N ATOM 37 H LIG 1 3.042 1.146 0.671 0.00 0.00 +0.151 HD ATOM 38 O LIG 1 4.494 -0.891 2.490 0.00 0.00 -0.253 OA BRANCH 36 39 ATOM 39 C LIG 1 4.695 1.855 1.775 0.00 0.00 +0.077 C ATOM 40 C LIG 1 4.259 3.321 1.687 0.00 0.00 +0.037 C ATOM 41 C LIG 1 5.341 4.248 1.117 0.00 0.00 +0.086 C ATOM 42 N LIG 1 6.658 3.836 1.587 0.00 0.00 -0.305 NA ATOM 43 C LIG 1 7.682 4.821 1.262 0.00 0.00 +0.104 C ATOM 44 C LIG 1 7.039 2.500 1.103 0.00 0.00 +0.086 C ATOM 45 C LIG 1 5.848 1.576 0.821 0.00 0.00 +0.037 C ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 2 25 TORSDOF 11