REMARK Name = BDB050865 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.533 -1.908 -1.356 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.298 -0.278 -0.819 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.296 -0.098 -1.818 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.217 -0.991 -0.331 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.867 -0.960 0.848 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.913 0.784 -0.001 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -2.240 2.122 -0.388 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -2.517 3.319 0.545 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -1.932 4.603 -0.084 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -1.622 5.710 0.926 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.501 5.615 2.163 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.303 4.286 2.889 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -1.957 3.119 1.959 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.448 0.816 -0.207 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -4.787 0.518 -1.576 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -4.447 -0.377 -1.751 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.244 -0.125 0.736 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -6.636 0.121 0.487 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -6.729 0.227 -0.480 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.979 -1.627 0.541 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -7.024 -2.502 1.835 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -5.504 -2.525 1.685 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -5.037 -3.967 1.454 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 0.886 -1.956 -1.003 0.00 0.00 -0.303 N ATOM 25 H LIG 1 1.081 -1.795 -0.016 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 1.863 -1.813 -1.951 0.00 0.00 +0.219 C ATOM 27 O LIG 1 1.614 -1.738 -3.154 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.293 -1.652 -1.458 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 3.653 -0.165 -1.361 0.00 0.00 +0.198 C BRANCH 29 30 ATOM 30 S LIG 1 2.558 0.792 -0.320 0.00 0.00 +0.033 S ATOM 31 O LIG 1 2.495 0.161 0.980 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 1.355 1.079 -1.072 0.00 0.00 -0.158 OA BRANCH 30 33 ATOM 33 N LIG 1 3.388 2.241 -0.139 0.00 0.00 -0.177 NA ATOM 34 C LIG 1 4.539 2.282 0.803 0.00 0.00 +0.137 C ATOM 35 C LIG 1 5.192 3.668 0.760 0.00 0.00 +0.177 C ATOM 36 O LIG 1 5.728 3.995 -0.531 0.00 0.00 -0.377 OA ATOM 37 C LIG 1 5.002 3.411 -1.621 0.00 0.00 +0.177 C ATOM 38 C LIG 1 3.524 3.147 -1.311 0.00 0.00 +0.137 C ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 39 ATOM 39 C LIG 1 3.615 -2.510 -0.221 0.00 0.00 +0.049 C BRANCH 39 40 ATOM 40 C LIG 1 5.068 -2.449 0.192 0.00 0.00 -0.047 A ATOM 41 C LIG 1 6.063 -3.035 -0.602 0.00 0.00 +0.003 A ATOM 42 C LIG 1 7.405 -2.953 -0.227 0.00 0.00 +0.000 A ATOM 43 C LIG 1 7.764 -2.288 0.944 0.00 0.00 +0.000 A ATOM 44 C LIG 1 6.782 -1.709 1.745 0.00 0.00 +0.000 A ATOM 45 C LIG 1 5.439 -1.789 1.372 0.00 0.00 +0.003 A ENDBRANCH 39 40 ENDBRANCH 28 39 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 46 ATOM 46 C LIG 1 -1.214 -3.280 -1.289 0.00 0.00 +0.087 C BRANCH 46 47 ATOM 47 C LIG 1 -0.688 -4.289 -2.261 0.00 0.00 +0.051 A ATOM 48 N LIG 1 -0.323 -5.537 -1.774 0.00 0.00 -0.252 NA ATOM 49 C LIG 1 0.104 -6.293 -2.761 0.00 0.00 +0.156 A ATOM 50 S LIG 1 0.085 -5.582 -4.319 0.00 0.00 -0.084 S ATOM 51 C LIG 1 -0.545 -4.144 -3.630 0.00 0.00 +0.070 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 19