REMARK Name = BDB045526 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.141 0.554 -0.537 0.00 0.00 -0.044 A ATOM 2 C LIG 1 -2.281 1.429 0.137 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -0.944 1.085 0.367 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -0.447 -0.140 -0.075 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -1.303 -1.013 -0.751 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.638 -0.673 -0.981 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -4.590 0.919 -0.765 0.00 0.00 +0.078 C BRANCH 7 8 ATOM 8 C LIG 1 -5.452 0.724 0.489 0.00 0.00 +0.230 C BRANCH 8 9 ATOM 9 C LIG 1 -5.760 2.082 1.125 0.00 0.00 +0.334 C ATOM 10 O LIG 1 -4.937 2.818 1.648 0.00 0.00 -0.248 OA BRANCH 9 11 ATOM 11 O LIG 1 -7.077 2.403 1.037 0.00 0.00 -0.479 OA ATOM 12 H LIG 1 -7.533 1.665 0.568 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 8 9 BRANCH 8 13 ATOM 13 O LIG 1 -6.726 0.153 0.099 0.00 0.00 -0.365 OA BRANCH 13 15 ATOM 14 C LIG 1 -6.153 -2.221 0.054 0.00 0.00 +0.034 C ATOM 15 C LIG 1 -6.987 -1.123 0.689 0.00 0.00 +0.157 C ENDBRANCH 13 15 ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 16 ATOM 16 O LIG 1 0.828 -0.605 0.073 0.00 0.00 -0.490 OA BRANCH 16 17 ATOM 17 C LIG 1 1.795 0.212 0.742 0.00 0.00 +0.248 C BRANCH 17 18 ATOM 18 C LIG 1 2.434 1.248 -0.199 0.00 0.00 +0.150 C BRANCH 18 19 ATOM 19 N LIG 1 3.335 0.648 -1.189 0.00 0.00 -0.285 N ATOM 20 C LIG 1 2.728 -0.024 -2.327 0.00 0.00 +0.134 C BRANCH 19 21 ATOM 21 C LIG 1 4.561 0.215 -0.809 0.00 0.00 +0.291 A ATOM 22 O LIG 1 5.041 0.656 0.399 0.00 0.00 -0.424 OA ATOM 23 C LIG 1 6.267 0.073 0.505 0.00 0.00 +0.157 A ATOM 24 C LIG 1 6.471 -0.689 -0.631 0.00 0.00 +0.111 A ATOM 25 C LIG 1 7.671 -1.399 -0.765 0.00 0.00 +0.031 A ATOM 26 C LIG 1 8.616 -1.302 0.268 0.00 0.00 +0.002 A ATOM 27 C LIG 1 8.370 -0.518 1.403 0.00 0.00 +0.004 A ATOM 28 C LIG 1 7.174 0.197 1.551 0.00 0.00 +0.048 A ATOM 29 N LIG 1 5.381 -0.591 -1.455 0.00 0.00 -0.195 NA ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 4 16 TORSDOF 11