REMARK Name = BDB019473 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.097 2.899 0.006 0.00 0.00 -0.222 N ATOM 2 C LIG 1 0.052 1.565 -0.310 0.00 0.00 +0.073 A ATOM 3 C LIG 1 -1.166 1.155 -0.881 0.00 0.00 +0.017 A ATOM 4 C LIG 1 -1.280 -0.208 -1.254 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -0.187 -1.083 -1.122 0.00 0.00 +0.022 A ATOM 6 C LIG 1 1.024 -0.656 -0.575 0.00 0.00 -0.015 A ATOM 7 C LIG 1 -2.010 2.323 -0.972 0.00 0.00 -0.023 A ATOM 8 C LIG 1 -3.369 2.443 -1.575 0.00 0.00 +0.046 C ATOM 9 C LIG 1 1.138 0.678 -0.150 0.00 0.00 +0.036 A ATOM 10 C LIG 1 -1.309 3.372 -0.411 0.00 0.00 +0.116 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.157 -1.587 -0.435 0.00 0.00 -0.018 A ATOM 12 C LIG 1 2.014 -2.802 0.251 0.00 0.00 +0.009 A ATOM 13 C LIG 1 3.088 -3.689 0.381 0.00 0.00 +0.005 A ATOM 14 C LIG 1 4.337 -3.380 -0.171 0.00 0.00 -0.033 A ATOM 15 C LIG 1 4.487 -2.170 -0.858 0.00 0.00 +0.005 A ATOM 16 C LIG 1 3.412 -1.285 -0.986 0.00 0.00 +0.009 A BRANCH 14 17 ATOM 17 C LIG 1 5.498 -4.346 -0.049 0.00 0.00 +0.119 C BRANCH 17 18 ATOM 18 N LIG 1 6.679 -3.765 0.617 0.00 0.00 -0.304 NA ATOM 19 C LIG 1 7.829 -4.659 0.460 0.00 0.00 +0.104 C ATOM 20 C LIG 1 6.426 -3.525 2.039 0.00 0.00 +0.104 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 4 21 ATOM 21 C LIG 1 -2.529 -0.786 -1.784 0.00 0.00 +0.245 C ATOM 22 N LIG 1 -3.627 -0.653 -0.967 0.00 0.00 -0.307 N ATOM 23 H LIG 1 -3.559 -0.054 -0.155 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -2.527 -1.391 -2.848 0.00 0.00 -0.270 OA BRANCH 22 25 ATOM 25 C LIG 1 -4.937 -1.058 -1.427 0.00 0.00 +0.145 C BRANCH 25 26 ATOM 26 C LIG 1 -5.884 -1.081 -0.267 0.00 0.00 +0.037 A ATOM 27 C LIG 1 -6.803 0.099 -0.157 0.00 0.00 +0.254 A ATOM 28 O LIG 1 -6.756 1.046 -0.936 0.00 0.00 -0.268 OA ATOM 29 N LIG 1 -7.704 0.079 0.877 0.00 0.00 -0.326 N ATOM 30 H LIG 1 -8.318 0.882 0.929 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 -7.812 -0.933 1.799 0.00 0.00 +0.016 A ATOM 32 C LIG 1 -8.859 -0.783 2.857 0.00 0.00 +0.063 C ATOM 33 C LIG 1 -6.988 -1.988 1.706 0.00 0.00 +0.024 A ATOM 34 C LIG 1 -5.996 -2.074 0.644 0.00 0.00 -0.039 A ATOM 35 C LIG 1 -5.145 -3.315 0.670 0.00 0.00 +0.044 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 4 21 BRANCH 1 36 ATOM 36 S LIG 1 1.142 3.904 0.616 0.00 0.00 +0.061 S ATOM 37 O LIG 1 1.726 3.129 1.695 0.00 0.00 -0.152 OA ATOM 38 O LIG 1 0.504 5.182 0.876 0.00 0.00 -0.152 OA BRANCH 36 39 ATOM 39 C LIG 1 2.409 4.173 -0.660 0.00 0.00 +0.112 C ATOM 40 C LIG 1 2.135 5.327 -1.603 0.00 0.00 +0.034 C ATOM 41 C LIG 1 1.987 3.916 -2.092 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 42 C LIG 1 3.798 3.857 -0.200 0.00 0.00 +0.058 C BRANCH 42 44 ATOM 43 C LIG 1 4.023 5.956 1.245 0.00 0.00 +0.004 C ATOM 44 C LIG 1 4.484 4.796 0.757 0.00 0.00 -0.032 C ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 36 39 ENDBRANCH 1 36 TORSDOF 10