REMARK Name = BDB040688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.086 0.689 -1.078 0.00 0.00 +0.176 A ATOM 2 C LIG 1 -4.323 0.634 -0.415 0.00 0.00 +0.170 A ATOM 3 F LIG 1 -5.202 1.641 -0.550 0.00 0.00 -0.201 F ATOM 4 C LIG 1 -4.694 -0.463 0.374 0.00 0.00 +0.003 A ATOM 5 C LIG 1 -3.802 -1.532 0.479 0.00 0.00 +0.009 A ATOM 6 C LIG 1 -2.579 -1.501 -0.199 0.00 0.00 +0.027 A ATOM 7 C LIG 1 -2.204 -0.408 -1.003 0.00 0.00 +0.075 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 -6.032 -0.504 1.086 0.00 0.00 +0.109 C ATOM 9 C LIG 1 -6.267 0.715 1.979 0.00 0.00 +0.227 C ATOM 10 O LIG 1 -5.375 1.267 2.622 0.00 0.00 -0.275 OA ATOM 11 N LIG 1 -7.569 1.136 2.111 0.00 0.00 -0.256 N ATOM 12 H LIG 1 -7.714 1.925 2.725 0.00 0.00 +0.157 HD ATOM 13 C LIG 1 -8.706 0.511 1.664 0.00 0.00 +0.219 C ATOM 14 O LIG 1 -9.819 0.903 2.001 0.00 0.00 -0.275 OA ATOM 15 C LIG 1 -8.507 -0.723 0.819 0.00 0.00 +0.097 C ATOM 16 C LIG 1 -7.178 -0.673 0.082 0.00 0.00 +0.027 C ENDBRANCH 4 8 BRANCH 7 17 ATOM 17 N LIG 1 -0.947 -0.439 -1.659 0.00 0.00 -0.323 N ATOM 18 C LIG 1 -0.210 -1.613 -2.056 0.00 0.00 +0.132 C ATOM 19 C LIG 1 0.650 -0.684 -2.949 0.00 0.00 +0.066 C ATOM 20 C LIG 1 0.942 -1.158 -4.362 0.00 0.00 +0.035 C ATOM 21 C LIG 1 -0.551 0.289 -2.833 0.00 0.00 +0.132 C BRANCH 19 22 ATOM 22 N LIG 1 1.893 -0.174 -2.305 0.00 0.00 -0.273 N ATOM 23 H LIG 1 1.943 0.775 -1.960 0.00 0.00 +0.153 HD ATOM 24 C LIG 1 2.888 -0.983 -1.842 0.00 0.00 +0.401 C ATOM 25 O LIG 1 2.950 -2.193 -1.998 0.00 0.00 -0.226 OA BRANCH 24 26 ATOM 26 O LIG 1 3.793 -0.229 -1.172 0.00 0.00 -0.450 OA BRANCH 26 27 ATOM 27 C LIG 1 4.887 -0.975 -0.623 0.00 0.00 +0.237 C BRANCH 27 28 ATOM 28 C LIG 1 5.796 -0.002 0.107 0.00 0.00 +0.028 C ATOM 29 C LIG 1 5.247 0.619 1.429 0.00 0.00 +0.013 C ATOM 30 C LIG 1 6.623 0.405 2.004 0.00 0.00 -0.029 C ATOM 31 C LIG 1 7.558 1.586 2.143 0.00 0.00 +0.007 C ATOM 32 C LIG 1 8.105 0.884 3.413 0.00 0.00 +0.001 C ATOM 33 C LIG 1 6.795 0.057 3.460 0.00 0.00 +0.007 C ATOM 34 C LIG 1 6.942 -0.636 0.953 0.00 0.00 +0.013 C ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 19 22 ENDBRANCH 7 17 BRANCH 1 36 ATOM 35 C LIG 1 -2.984 3.032 -1.256 0.00 0.00 +0.277 C ATOM 36 O LIG 1 -2.722 1.764 -1.854 0.00 0.00 -0.490 OA ENDBRANCH 1 36 TORSDOF 7