REMARK Name = BDB035584 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.637 -0.159 -0.005 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -2.233 -0.287 -0.021 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.455 -0.358 1.143 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -2.121 -0.354 2.377 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -3.514 -0.267 2.456 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -4.242 -0.134 1.267 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.035 -0.425 1.079 0.00 0.00 -0.263 N ATOM 8 C LIG 1 0.755 -0.264 -0.065 0.00 0.00 +0.251 C ATOM 9 O LIG 1 0.449 -0.006 -1.215 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.152 -0.445 0.350 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.297 -0.398 -0.421 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.530 -0.608 0.215 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.564 -0.842 1.611 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.387 -0.882 2.383 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.179 -0.680 1.720 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.786 -0.654 2.261 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 3.421 -1.130 3.867 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.675 -1.281 4.371 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.849 -0.115 4.571 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.734 -2.253 4.216 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.811 -0.546 -0.588 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.178 0.846 -0.838 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.336 1.315 0.054 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.295 0.974 -1.784 0.00 0.00 +0.017 C ATOM 25 C LIG 1 7.357 2.474 -2.203 0.00 0.00 +0.022 C ATOM 26 C LIG 1 7.486 1.992 -3.664 0.00 0.00 +0.004 C ATOM 27 C LIG 1 6.797 0.682 -3.227 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.608 0.372 -1.316 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 31 ATOM 29 C LIG 1 -5.416 -1.132 -2.987 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -3.974 -0.676 -2.667 0.00 0.00 +0.051 C ATOM 31 C LIG 1 -4.507 -0.030 -1.344 0.00 0.00 +0.060 C ATOM 32 C LIG 1 -5.705 -1.037 -1.475 0.00 0.00 +0.051 C BRANCH 31 33 ATOM 33 C LIG 1 -4.943 1.485 -1.558 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -4.136 2.577 -1.730 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -2.700 2.635 -1.755 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -4.973 3.641 -1.876 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -6.218 3.235 -1.806 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -6.201 1.876 -1.603 0.00 0.00 -0.134 NA ENDBRANCH 31 33 BRANCH 29 40 ATOM 39 C LIG 1 -5.293 -2.545 -4.953 0.00 0.00 +0.194 C ATOM 40 O LIG 1 -5.552 -2.450 -3.559 0.00 0.00 -0.380 OA ENDBRANCH 29 40 ENDBRANCH 1 31 BRANCH 5 41 ATOM 41 N LIG 1 -4.204 -0.184 3.687 0.00 0.00 -0.337 N ATOM 42 H LIG 1 -5.178 -0.471 3.580 0.00 0.00 +0.147 HD BRANCH 41 43 ATOM 43 C LIG 1 -3.667 -0.536 4.980 0.00 0.00 +0.122 C ATOM 44 C LIG 1 -3.724 -2.040 5.280 0.00 0.00 +0.184 C ATOM 45 O LIG 1 -4.856 -1.864 6.169 0.00 0.00 -0.376 OA ATOM 46 C LIG 1 -4.701 -0.424 6.109 0.00 0.00 +0.184 C ENDBRANCH 41 43 ENDBRANCH 5 41 TORSDOF 10