REMARK Name = BDB025894 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.241 -1.240 -0.278 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.687 -0.020 0.182 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -0.383 0.026 0.686 0.00 0.00 +0.036 A ATOM 4 C LIG 1 0.404 -1.135 0.742 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -0.161 -2.337 0.291 0.00 0.00 +0.133 A ATOM 6 F LIG 1 0.541 -3.480 0.342 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -1.460 -2.395 -0.213 0.00 0.00 +0.064 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 1.779 -1.070 1.280 0.00 0.00 -0.038 C ATOM 9 C LIG 1 2.001 -0.329 2.577 0.00 0.00 +0.054 C ATOM 10 C LIG 1 3.354 -0.669 3.205 0.00 0.00 +0.114 C ATOM 11 N LIG 1 4.416 -0.643 2.205 0.00 0.00 -0.281 N ATOM 12 C LIG 1 5.710 -0.457 2.687 0.00 0.00 +0.305 C ATOM 13 N LIG 1 6.667 -0.159 1.720 0.00 0.00 -0.283 N ATOM 14 C LIG 1 8.059 -0.177 2.168 0.00 0.00 +0.124 C ATOM 15 C LIG 1 9.050 -0.136 0.989 0.00 0.00 +0.103 C ATOM 16 N LIG 1 8.811 0.947 0.009 0.00 0.00 -0.302 NA ATOM 17 C LIG 1 9.201 2.251 0.543 0.00 0.00 +0.105 C ATOM 18 C LIG 1 7.391 0.928 -0.406 0.00 0.00 +0.103 C ATOM 19 C LIG 1 6.376 0.906 0.752 0.00 0.00 +0.124 C ATOM 20 O LIG 1 5.990 -0.550 3.881 0.00 0.00 -0.252 OA ATOM 21 C LIG 1 4.241 -1.592 1.109 0.00 0.00 +0.137 C ATOM 22 C LIG 1 2.817 -1.634 0.634 0.00 0.00 -0.004 C ENDBRANCH 4 8 BRANCH 1 30 ATOM 23 C LIG 1 -3.725 -3.609 -3.075 0.00 0.00 +0.026 C ATOM 24 C LIG 1 -4.455 -2.263 -2.970 0.00 0.00 +0.071 C ATOM 25 N LIG 1 -5.788 -2.501 -2.361 0.00 0.00 -0.297 NA ATOM 26 C LIG 1 -6.837 -1.823 -3.130 0.00 0.00 +0.105 C ATOM 27 C LIG 1 -5.856 -2.121 -0.925 0.00 0.00 +0.071 C ATOM 28 C LIG 1 -6.849 -3.039 -0.205 0.00 0.00 +0.026 C ATOM 29 C LIG 1 -4.489 -2.181 -0.195 0.00 0.00 +0.123 C ATOM 30 N LIG 1 -3.549 -1.228 -0.813 0.00 0.00 -0.325 N ATOM 31 C LIG 1 -3.572 -1.176 -2.294 0.00 0.00 +0.123 C ENDBRANCH 1 30 BRANCH 2 32 ATOM 32 N LIG 1 -2.541 1.100 0.100 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -3.446 0.858 -0.298 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -2.289 2.395 0.476 0.00 0.00 +0.250 C ATOM 35 O LIG 1 -1.259 2.854 0.949 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -3.450 3.297 0.224 0.00 0.00 +0.065 A ATOM 37 C LIG 1 -3.387 4.397 -0.733 0.00 0.00 +0.073 A ATOM 38 C LIG 1 -4.472 5.177 -0.912 0.00 0.00 +0.083 A ATOM 39 C LIG 1 -5.714 4.935 -0.137 0.00 0.00 +0.249 A ATOM 40 O LIG 1 -6.707 5.632 -0.294 0.00 0.00 -0.268 OA ATOM 41 N LIG 1 -5.670 3.887 0.749 0.00 0.00 -0.328 N ATOM 42 H LIG 1 -6.514 3.734 1.290 0.00 0.00 +0.168 HD ATOM 43 C LIG 1 -4.571 3.086 0.935 0.00 0.00 +0.099 A BRANCH 37 44 ATOM 44 C LIG 1 -2.123 4.599 -1.515 0.00 0.00 +0.418 C ATOM 45 F LIG 1 -1.705 3.453 -2.108 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -1.107 5.069 -0.755 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -2.294 5.500 -2.521 0.00 0.00 -0.166 F ENDBRANCH 37 44 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 5