REMARK Name = BDB024991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.694 0.253 -0.332 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.734 -0.024 -1.322 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.093 0.099 -2.757 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.069 -1.012 -3.186 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.904 0.059 -3.731 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.723 0.812 -3.165 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.342 0.146 -1.876 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.992 -0.053 -1.515 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.142 0.266 -2.216 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -1.159 -0.100 -1.461 0.00 0.00 +0.115 A ATOM 11 N LIG 1 -0.712 -0.681 -0.287 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.669 -0.643 -0.299 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.652 -1.054 0.604 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.989 -0.845 0.242 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.355 -0.249 -0.973 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.516 0.229 0.881 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.552 -1.194 0.792 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -1.455 -0.346 2.065 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -2.490 -0.772 3.111 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -2.700 -2.294 3.200 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -1.575 -3.085 2.530 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -1.352 -2.698 1.063 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -4.037 -2.706 2.615 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.621 -2.178 1.683 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.548 -3.795 3.219 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -5.392 -3.969 2.751 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.905 0.936 0.097 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.901 0.615 -0.866 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.600 0.102 -1.832 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 C LIG 1 -3.286 1.194 -1.038 0.00 0.00 -0.040 A ATOM 31 C LIG 1 -4.462 0.927 -0.322 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -5.098 1.934 0.412 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -4.567 3.224 0.440 0.00 0.00 +0.127 A ATOM 34 C LIG 1 -3.412 3.501 -0.294 0.00 0.00 +0.046 A ATOM 35 C LIG 1 -2.774 2.497 -1.025 0.00 0.00 +0.007 A BRANCH 33 36 ATOM 36 O LIG 1 -5.091 4.292 1.112 0.00 0.00 -0.434 OA BRANCH 36 37 ATOM 37 C LIG 1 -6.002 3.987 2.154 0.00 0.00 +0.541 C ATOM 38 F LIG 1 -7.197 3.639 1.617 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -6.212 5.130 2.856 0.00 0.00 -0.166 F ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 8