REMARK Name = BDB052973 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.664 -2.053 0.734 0.00 0.00 -0.307 N ATOM 2 H LIG 1 -0.554 -2.095 -0.268 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.204 -1.300 1.494 0.00 0.00 +0.244 C ATOM 4 O LIG 1 -0.013 -1.006 2.666 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.444 -0.809 0.824 0.00 0.00 +0.037 A ATOM 6 C LIG 1 2.141 0.244 1.421 0.00 0.00 +0.013 A ATOM 7 C LIG 1 3.314 0.741 0.841 0.00 0.00 +0.005 A ATOM 8 C LIG 1 3.831 0.203 -0.352 0.00 0.00 -0.041 A ATOM 9 C LIG 1 3.126 -0.865 -0.931 0.00 0.00 +0.005 A ATOM 10 C LIG 1 1.952 -1.371 -0.350 0.00 0.00 +0.013 A BRANCH 8 11 ATOM 11 C LIG 1 5.121 0.780 -0.960 0.00 0.00 -0.003 C ATOM 12 C LIG 1 4.943 2.302 -1.249 0.00 0.00 +0.015 C ATOM 13 C LIG 1 6.240 2.921 -1.798 0.00 0.00 -0.010 C ATOM 14 C LIG 1 7.368 2.725 -0.772 0.00 0.00 +0.007 C ATOM 15 C LIG 1 7.598 1.226 -0.519 0.00 0.00 -0.010 C ATOM 16 C LIG 1 7.970 0.538 -1.840 0.00 0.00 +0.007 C ATOM 17 C LIG 1 6.839 0.725 -2.861 0.00 0.00 -0.010 C ATOM 18 C LIG 1 6.620 2.224 -3.112 0.00 0.00 +0.007 C ATOM 19 C LIG 1 6.304 0.602 0.036 0.00 0.00 +0.015 C ATOM 20 C LIG 1 5.546 0.107 -2.302 0.00 0.00 +0.015 C ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 1 21 ATOM 21 C LIG 1 -1.946 -2.485 1.246 0.00 0.00 +0.143 C BRANCH 21 23 ATOM 22 C LIG 1 -3.857 -2.075 -0.394 0.00 0.00 +0.125 A ATOM 23 C LIG 1 -3.064 -1.639 0.684 0.00 0.00 +0.012 A ATOM 24 C LIG 1 -3.298 -0.371 1.251 0.00 0.00 +0.012 A ATOM 25 C LIG 1 -4.318 0.459 0.774 0.00 0.00 -0.046 A ATOM 26 C LIG 1 -5.109 0.006 -0.282 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -4.879 -1.246 -0.863 0.00 0.00 +0.046 A BRANCH 22 28 ATOM 28 O LIG 1 -3.546 -3.307 -0.905 0.00 0.00 -0.492 OA BRANCH 28 29 ATOM 29 C LIG 1 -4.379 -3.883 -1.912 0.00 0.00 +0.229 C BRANCH 29 31 ATOM 30 C LIG 1 -6.473 -5.221 -2.338 0.00 0.00 +0.007 C ATOM 31 C LIG 1 -5.598 -4.561 -1.288 0.00 0.00 +0.038 C ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 22 28 BRANCH 25 32 ATOM 32 C LIG 1 -4.566 1.813 1.399 0.00 0.00 +0.049 C BRANCH 32 33 ATOM 33 C LIG 1 -5.241 1.732 2.777 0.00 0.00 +0.102 C BRANCH 33 34 ATOM 34 C LIG 1 -6.626 1.145 2.642 0.00 0.00 +0.308 C ATOM 35 O LIG 1 -7.460 1.417 1.795 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -6.909 0.267 3.625 0.00 0.00 -0.480 OA ATOM 37 H LIG 1 -7.819 -0.030 3.425 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 38 ATOM 38 C LIG 1 -5.379 3.104 3.451 0.00 0.00 +0.011 C ATOM 39 C LIG 1 -4.048 3.734 3.830 0.00 0.00 +0.004 C ENDBRANCH 33 38 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 12