REMARK Name = BDB000431 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.464 -0.589 -1.795 0.00 0.00 +0.197 C ATOM 2 O LIG 1 -0.360 -0.338 -2.993 0.00 0.00 -0.287 OA ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.950 -0.306 -1.536 0.00 0.00 +0.117 A ATOM 4 C LIG 1 -1.742 -0.884 -1.168 0.00 0.00 +0.071 A ATOM 5 C LIG 1 -2.057 -1.806 -0.114 0.00 0.00 +0.031 A ATOM 6 C LIG 1 -3.426 -1.690 0.097 0.00 0.00 +0.136 A ATOM 7 C LIG 1 -4.141 -2.409 1.051 0.00 0.00 +0.047 A ATOM 8 C LIG 1 -3.414 -3.311 1.832 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -2.041 -3.478 1.645 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -1.349 -2.739 0.674 0.00 0.00 +0.012 A ATOM 11 O LIG 1 -3.963 -0.789 -0.763 0.00 0.00 -0.459 OA BRANCH 3 12 ATOM 12 C LIG 1 -3.346 0.690 -2.572 0.00 0.00 +0.075 C BRANCH 12 13 ATOM 13 C LIG 1 -4.154 1.873 -2.029 0.00 0.00 +0.007 C BRANCH 13 15 ATOM 14 C LIG 1 -2.733 2.607 -0.021 0.00 0.00 +0.004 C ATOM 15 C LIG 1 -3.324 2.980 -1.370 0.00 0.00 -0.003 C ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 3 12 ENDBRANCH 1 4 BRANCH 1 16 ATOM 16 C LIG 1 0.772 -0.572 -0.971 0.00 0.00 +0.025 A ATOM 17 C LIG 1 1.959 -1.046 -1.541 0.00 0.00 +0.029 A ATOM 18 C LIG 1 3.145 -1.036 -0.799 0.00 0.00 +0.057 A ATOM 19 I LIG 1 4.842 -1.884 -1.696 0.00 0.00 -0.040 I ATOM 20 C LIG 1 3.162 -0.514 0.503 0.00 0.00 +0.147 A ATOM 21 C LIG 1 1.962 -0.065 1.078 0.00 0.00 +0.057 A ATOM 22 I LIG 1 1.837 0.582 3.071 0.00 0.00 -0.040 I ATOM 23 C LIG 1 0.775 -0.072 0.337 0.00 0.00 +0.029 A BRANCH 20 24 ATOM 24 O LIG 1 4.320 -0.522 1.238 0.00 0.00 -0.489 OA BRANCH 24 25 ATOM 25 C LIG 1 5.053 0.704 1.059 0.00 0.00 +0.244 C BRANCH 25 26 ATOM 26 C LIG 1 6.360 0.593 1.850 0.00 0.00 +0.119 C BRANCH 26 27 ATOM 27 N LIG 1 7.157 1.817 1.784 0.00 0.00 -0.327 NA ATOM 28 H LIG 1 8.021 1.680 2.308 0.00 0.00 +0.118 HD ATOM 29 H LIG 1 6.662 2.574 2.255 0.00 0.00 +0.118 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 1 16 TORSDOF 9