REMARK Name = BDB039226 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.503 2.111 0.736 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.722 0.998 0.479 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.281 1.202 0.386 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.463 -0.065 0.374 0.00 0.00 +0.001 A ATOM 5 C LIG 1 4.067 -1.343 0.385 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.281 -2.502 0.395 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.885 -2.440 0.362 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.293 -1.172 0.325 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.020 -0.728 0.278 0.00 0.00 -0.324 N ATOM 10 C LIG 1 0.006 0.660 0.296 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.250 1.096 0.308 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.569 -1.457 0.451 0.00 0.00 +0.054 C ATOM 13 C LIG 1 2.054 -0.009 0.336 0.00 0.00 +0.094 A ATOM 14 C LIG 1 6.256 -0.220 -0.120 0.00 0.00 +0.116 C ATOM 15 O LIG 1 6.052 3.211 1.034 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.169 1.604 0.310 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -2.020 1.494 1.580 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -3.102 2.577 1.639 0.00 0.00 +0.028 C ATOM 19 C LIG 1 -3.690 2.947 0.267 0.00 0.00 +0.148 C ATOM 20 C LIG 1 -3.479 1.839 -0.764 0.00 0.00 +0.028 C ATOM 21 C LIG 1 -1.991 1.565 -0.988 0.00 0.00 +0.013 C BRANCH 19 22 ATOM 22 S LIG 1 -5.435 3.379 0.438 0.00 0.00 +0.030 S ATOM 23 O LIG 1 -5.566 4.535 1.293 0.00 0.00 -0.158 OA ATOM 24 O LIG 1 -6.221 2.184 0.632 0.00 0.00 -0.158 OA BRANCH 22 25 ATOM 25 N LIG 1 -5.826 3.928 -1.096 0.00 0.00 -0.208 NA ATOM 26 H LIG 1 -6.564 3.346 -1.497 0.00 0.00 +0.144 HD ATOM 27 H LIG 1 -6.072 4.919 -1.057 0.00 0.00 +0.144 HD ENDBRANCH 22 25 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 29 ATOM 28 C LIG 1 8.672 2.979 0.893 0.00 0.00 +0.282 C ATOM 29 O LIG 1 7.836 1.854 0.625 0.00 0.00 -0.454 OA ENDBRANCH 1 29 BRANCH 9 30 ATOM 30 C LIG 1 -1.209 -1.584 0.213 0.00 0.00 +0.090 C ATOM 31 C LIG 1 -1.389 -2.390 1.505 0.00 0.00 +0.031 C BRANCH 30 32 ATOM 32 C LIG 1 -1.227 -2.451 -1.065 0.00 0.00 +0.060 C BRANCH 32 33 ATOM 33 C LIG 1 -2.583 -3.053 -1.355 0.00 0.00 -0.045 A ATOM 34 C LIG 1 -2.861 -4.382 -1.007 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -4.121 -4.929 -1.255 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.114 -4.154 -1.851 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.848 -2.833 -2.204 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -3.588 -2.284 -1.958 0.00 0.00 +0.004 A ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 9 30 TORSDOF 7