REMARK Name = BDB048685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.320 2.009 0.300 0.00 0.00 -0.281 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.105 3.276 -0.116 0.00 0.00 +0.291 A ATOM 3 O LIG 1 -0.956 4.252 0.338 0.00 0.00 -0.424 OA ATOM 4 C LIG 1 -0.497 5.396 -0.242 0.00 0.00 +0.157 A ATOM 5 C LIG 1 0.600 5.063 -1.016 0.00 0.00 +0.111 A ATOM 6 C LIG 1 1.261 6.074 -1.724 0.00 0.00 +0.031 A ATOM 7 C LIG 1 0.774 7.386 -1.613 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -0.341 7.680 -0.817 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -1.012 6.679 -0.104 0.00 0.00 +0.048 A ATOM 10 N LIG 1 0.837 3.717 -0.928 0.00 0.00 -0.195 NA ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -1.349 1.686 1.276 0.00 0.00 +0.144 C BRANCH 11 14 ATOM 12 C LIG 1 -3.880 -0.960 0.166 0.00 0.00 +0.122 A ATOM 13 C LIG 1 -2.788 -0.340 0.782 0.00 0.00 +0.050 A ATOM 14 C LIG 1 -2.541 1.031 0.614 0.00 0.00 -0.027 A ATOM 15 C LIG 1 -3.417 1.778 -0.184 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -4.516 1.168 -0.789 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -4.750 -0.198 -0.612 0.00 0.00 +0.046 A BRANCH 12 18 ATOM 18 O LIG 1 -3.990 -2.297 0.426 0.00 0.00 -0.478 OA BRANCH 18 19 ATOM 19 C LIG 1 -4.869 -3.085 -0.389 0.00 0.00 +0.281 C BRANCH 19 21 ATOM 20 C LIG 1 -7.347 -3.669 -0.604 0.00 0.00 +0.008 C ATOM 21 C LIG 1 -6.232 -3.184 0.309 0.00 0.00 +0.053 C ENDBRANCH 19 21 BRANCH 19 22 ATOM 22 C LIG 1 -4.225 -4.467 -0.499 0.00 0.00 +0.346 C ATOM 23 O LIG 1 -3.331 -4.936 0.187 0.00 0.00 -0.247 OA BRANCH 22 24 ATOM 24 O LIG 1 -4.740 -5.205 -1.508 0.00 0.00 -0.478 OA ATOM 25 H LIG 1 -4.228 -6.040 -1.463 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 11 14 ENDBRANCH 1 11 BRANCH 1 26 ATOM 26 C LIG 1 0.596 0.962 -0.133 0.00 0.00 +0.113 C BRANCH 26 27 ATOM 27 C LIG 1 1.828 0.902 0.767 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 2.798 -0.177 0.298 0.00 0.00 +0.230 C BRANCH 28 29 ATOM 29 O LIG 1 3.898 -0.205 1.207 0.00 0.00 -0.492 OA BRANCH 29 30 ATOM 30 C LIG 1 4.889 -1.114 0.961 0.00 0.00 +0.121 A ATOM 31 C LIG 1 4.930 -2.020 -0.098 0.00 0.00 +0.049 A ATOM 32 C LIG 1 6.011 -2.904 -0.234 0.00 0.00 +0.049 A ATOM 33 C LIG 1 7.058 -2.886 0.687 0.00 0.00 +0.120 A ATOM 34 C LIG 1 7.014 -1.977 1.745 0.00 0.00 +0.049 A ATOM 35 C LIG 1 5.938 -1.098 1.881 0.00 0.00 +0.049 A BRANCH 33 36 ATOM 36 O LIG 1 8.163 -3.690 0.667 0.00 0.00 -0.495 OA ATOM 37 C LIG 1 8.252 -4.634 -0.392 0.00 0.00 +0.277 C ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 14