REMARK Name = BDB007672 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.085 0.645 1.468 0.00 0.00 +0.244 C ATOM 2 N LIG 1 -1.084 0.532 0.523 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.902 -0.020 -0.304 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.297 0.931 2.641 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 3.933 -0.217 0.200 0.00 0.00 +0.121 A ATOM 6 C LIG 1 2.999 0.240 -0.731 0.00 0.00 +0.046 A ATOM 7 C LIG 1 1.686 0.525 -0.332 0.00 0.00 +0.016 A ATOM 8 C LIG 1 1.299 0.349 1.002 0.00 0.00 +0.037 A ATOM 9 C LIG 1 2.240 -0.090 1.937 0.00 0.00 +0.016 A ATOM 10 C LIG 1 3.546 -0.375 1.534 0.00 0.00 +0.046 A BRANCH 5 11 ATOM 11 O LIG 1 5.239 -0.528 -0.048 0.00 0.00 -0.487 OA BRANCH 11 14 ATOM 12 N LIG 1 8.149 -0.258 -1.250 0.00 0.00 -0.178 NA ATOM 13 C LIG 1 7.042 -1.245 -1.474 0.00 0.00 +0.153 C ATOM 14 C LIG 1 5.731 -0.445 -1.389 0.00 0.00 +0.190 C ATOM 15 C LIG 1 6.184 0.972 -1.708 0.00 0.00 +0.063 C ATOM 16 C LIG 1 7.522 1.059 -0.989 0.00 0.00 +0.113 C BRANCH 12 18 ATOM 17 C LIG 1 10.649 0.417 -0.502 0.00 0.00 +0.215 C ATOM 18 S LIG 1 9.364 -0.775 -0.192 0.00 0.00 +0.029 S ATOM 19 O LIG 1 8.887 -0.603 1.162 0.00 0.00 -0.158 OA ATOM 20 O LIG 1 9.827 -2.062 -0.666 0.00 0.00 -0.158 OA ENDBRANCH 12 18 ENDBRANCH 11 14 ENDBRANCH 5 11 ENDBRANCH 1 8 BRANCH 2 21 ATOM 21 C LIG 1 -2.486 0.644 0.904 0.00 0.00 +0.137 C BRANCH 21 22 ATOM 22 C LIG 1 -2.997 -0.650 1.556 0.00 0.00 +0.145 C BRANCH 22 23 ATOM 23 O LIG 1 -2.934 -1.729 0.607 0.00 0.00 -0.389 OA ATOM 24 H LIG 1 -3.139 -2.544 1.097 0.00 0.00 +0.210 HD ENDBRANCH 22 23 BRANCH 22 25 ATOM 25 C LIG 1 -4.423 -0.496 2.139 0.00 0.00 +0.117 C BRANCH 25 26 ATOM 26 N LIG 1 -5.447 0.090 1.248 0.00 0.00 -0.295 NA ATOM 27 C LIG 1 -5.713 -0.764 0.072 0.00 0.00 +0.120 C ATOM 28 C LIG 1 -6.918 -0.341 -0.747 0.00 0.00 -0.030 A ATOM 29 C LIG 1 -7.891 0.524 -0.218 0.00 0.00 -0.042 A ATOM 30 C LIG 1 -9.003 0.881 -0.993 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -9.164 0.359 -2.276 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -8.213 -0.514 -2.797 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -7.700 1.113 1.153 0.00 0.00 +0.051 C ATOM 34 C LIG 1 -7.097 -0.865 -2.036 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -6.698 0.313 1.994 0.00 0.00 +0.089 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 9