REMARK Name = BDB041613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.763 2.256 -0.192 0.00 0.00 +0.013 A ATOM 2 C LIG 1 0.997 1.271 0.410 0.00 0.00 -0.004 A ATOM 3 C LIG 1 -0.485 1.113 0.481 0.00 0.00 +0.152 C ATOM 4 N LIG 1 -0.662 -0.117 1.227 0.00 0.00 -0.248 N ATOM 5 C LIG 1 0.558 -0.677 1.603 0.00 0.00 +0.253 C ATOM 6 O LIG 1 0.835 -1.674 2.244 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 1.605 0.211 1.076 0.00 0.00 +0.043 A ATOM 8 C LIG 1 2.977 0.085 1.186 0.00 0.00 +0.018 A ATOM 9 C LIG 1 3.775 1.080 0.607 0.00 0.00 -0.032 A ATOM 10 C LIG 1 3.160 2.158 -0.073 0.00 0.00 +0.020 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.926 -0.674 1.516 0.00 0.00 +0.130 A ATOM 12 N LIG 1 -1.977 -1.855 2.153 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.169 -2.400 2.421 0.00 0.00 +0.119 A ATOM 14 C LIG 1 -4.366 -1.789 2.085 0.00 0.00 +0.047 A ATOM 15 C LIG 1 -4.372 -0.542 1.445 0.00 0.00 -0.030 A ATOM 16 C LIG 1 -3.100 -0.007 1.153 0.00 0.00 +0.048 A BRANCH 15 17 ATOM 17 C LIG 1 -5.728 0.231 1.076 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -6.873 0.252 2.133 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -7.099 1.668 1.884 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -5.749 1.765 1.353 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -6.189 -0.064 -0.367 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C LIG 1 -6.908 -1.362 -0.505 0.00 0.00 +0.134 A ATOM 23 N LIG 1 -8.239 -1.502 -0.812 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -9.201 -0.463 -1.062 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -8.490 -2.838 -0.816 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -7.388 -3.490 -0.536 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -6.392 -2.563 -0.349 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 13 28 ATOM 28 N LIG 1 -3.149 -3.641 3.048 0.00 0.00 -0.343 N ATOM 29 H LIG 1 -3.690 -3.643 3.902 0.00 0.00 +0.144 HD ATOM 30 H LIG 1 -2.167 -3.855 3.218 0.00 0.00 +0.144 HD ENDBRANCH 13 28 ENDBRANCH 4 11 BRANCH 1 32 ATOM 31 C LIG 1 1.816 3.493 -2.655 0.00 0.00 +0.090 C ATOM 32 S LIG 1 0.989 3.613 -1.045 0.00 0.00 -0.128 S ENDBRANCH 1 32 BRANCH 9 33 ATOM 33 C LIG 1 5.285 0.993 0.706 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 5.850 -0.122 -0.067 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 7.261 -0.365 0.278 0.00 0.00 +0.088 C ATOM 36 C LIG 1 8.253 0.173 -0.762 0.00 0.00 +0.000 C ATOM 37 C LIG 1 9.698 -0.034 -0.311 0.00 0.00 +0.009 C ATOM 38 C LIG 1 8.010 -0.486 -2.128 0.00 0.00 +0.006 C ATOM 39 C LIG 1 6.542 -0.854 -2.344 0.00 0.00 +0.016 C ATOM 40 C LIG 1 5.615 0.029 -1.512 0.00 0.00 +0.085 C ENDBRANCH 33 34 ENDBRANCH 9 33 TORSDOF 8