REMARK Name = BDB025882 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.033 -0.598 -0.317 0.00 0.00 +0.015 A ATOM 2 C LIG 1 0.326 -1.805 -0.227 0.00 0.00 +0.133 A ATOM 3 F LIG 1 0.979 -2.975 -0.139 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -1.069 -1.847 -0.234 0.00 0.00 +0.064 A ATOM 5 C LIG 1 -1.814 -0.673 -0.339 0.00 0.00 +0.054 A ATOM 6 C LIG 1 -1.111 0.555 -0.456 0.00 0.00 +0.056 A ATOM 7 C LIG 1 0.289 0.585 -0.437 0.00 0.00 +0.036 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 -3.220 -0.639 -0.319 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -3.966 -1.562 -1.191 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -4.405 -2.894 -0.510 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -5.351 -3.611 -1.490 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -5.029 -2.701 0.834 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -5.330 -3.990 1.470 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -4.131 -1.869 1.692 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -4.738 -1.577 3.073 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -3.805 -0.501 1.031 0.00 0.00 +0.123 C ENDBRANCH 5 8 BRANCH 1 20 ATOM 17 N LIG 1 5.322 -0.191 -0.201 0.00 0.00 -0.311 N ATOM 18 C LIG 1 4.671 0.005 -1.505 0.00 0.00 +0.111 C ATOM 19 C LIG 1 3.198 0.379 -1.292 0.00 0.00 +0.054 C ATOM 20 C LIG 1 2.513 -0.551 -0.319 0.00 0.00 -0.038 C ATOM 21 C LIG 1 3.251 -1.295 0.527 0.00 0.00 -0.004 C ATOM 22 C LIG 1 4.755 -1.291 0.593 0.00 0.00 +0.134 C BRANCH 17 27 ATOM 23 C LIG 1 8.854 -0.257 0.732 0.00 0.00 +0.219 A ATOM 24 N LIG 1 9.479 -0.382 -0.447 0.00 0.00 -0.201 NA ATOM 25 C LIG 1 8.666 -0.424 -1.506 0.00 0.00 +0.227 A ATOM 26 N LIG 1 7.326 -0.368 -1.484 0.00 0.00 -0.221 NA ATOM 27 C LIG 1 6.730 -0.262 -0.282 0.00 0.00 +0.128 A ATOM 28 C LIG 1 7.487 -0.192 0.873 0.00 0.00 +0.110 A BRANCH 23 30 ATOM 29 C LIG 1 10.996 -0.231 1.681 0.00 0.00 +0.279 C ATOM 30 O LIG 1 9.590 -0.189 1.901 0.00 0.00 -0.480 OA ENDBRANCH 23 30 ENDBRANCH 17 27 ENDBRANCH 1 20 BRANCH 6 31 ATOM 31 N LIG 1 -1.917 1.704 -0.620 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -2.908 1.471 -0.636 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -1.518 2.999 -0.836 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -0.377 3.432 -0.921 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -2.672 3.921 -1.035 0.00 0.00 +0.065 A ATOM 36 C LIG 1 -3.553 4.362 0.040 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -4.562 5.210 -0.244 0.00 0.00 +0.083 A ATOM 38 C LIG 1 -4.779 5.691 -1.632 0.00 0.00 +0.249 A ATOM 39 O LIG 1 -5.701 6.450 -1.902 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -3.888 5.231 -2.568 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -4.024 5.573 -3.513 0.00 0.00 +0.168 HD ATOM 42 C LIG 1 -2.854 4.373 -2.286 0.00 0.00 +0.099 A BRANCH 36 43 ATOM 43 C LIG 1 -3.291 3.881 1.432 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -2.009 4.076 1.823 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.555 2.556 1.555 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -4.074 4.508 2.350 0.00 0.00 -0.166 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 6 31 TORSDOF 7