REMARK Name = BDB064874 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.267 0.121 0.320 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.812 -0.366 -0.610 0.00 0.00 +0.000 C ATOM 3 N LIG 1 -2.050 -0.848 -0.069 0.00 0.00 +0.000 N ATOM 4 H LIG 1 -2.186 -0.796 0.967 0.00 0.00 +0.000 HD ATOM 5 O LIG 1 -0.636 -0.332 -1.859 0.00 0.00 +0.000 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.093 -1.437 -0.912 0.00 0.00 +0.000 C BRANCH 6 7 ATOM 7 B LIG 1 -4.551 -1.290 -0.245 0.00 0.00 +0.000 B ATOM 8 O LIG 1 -4.709 -0.418 0.920 0.00 0.00 +0.000 OA ATOM 9 C LIG 1 -5.828 0.373 0.598 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -6.336 -0.094 -0.826 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.131 0.972 -1.981 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.626 2.357 -1.460 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -6.395 2.806 -0.199 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -6.152 4.306 0.128 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -7.928 2.577 -0.172 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -4.415 2.065 -0.573 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -6.872 0.097 1.699 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -5.411 1.890 0.591 0.00 0.00 +0.000 C ATOM 19 O LIG 1 -5.696 -1.299 -1.141 0.00 0.00 +0.000 OA ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 -2.756 -2.897 -1.315 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C LIG 1 -2.327 -3.897 -0.205 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -3.337 -4.016 0.943 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -0.909 -3.649 0.331 0.00 0.00 +0.000 C ENDBRANCH 20 21 ENDBRANCH 6 20 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 1.585 -0.045 -0.302 0.00 0.00 +0.000 N ATOM 25 H LIG 1 1.810 0.538 -1.141 0.00 0.00 +0.000 HD ATOM 26 C LIG 1 2.582 -0.948 0.204 0.00 0.00 +0.000 C ATOM 27 O LIG 1 2.461 -1.430 1.364 0.00 0.00 +0.000 OA BRANCH 26 28 ATOM 28 C LIG 1 3.776 -1.291 -0.602 0.00 0.00 +0.000 A ATOM 29 C LIG 1 3.711 -1.385 -2.006 0.00 0.00 +0.000 A ATOM 30 F LIG 1 2.537 -1.223 -2.667 0.00 0.00 +0.000 F ATOM 31 C LIG 1 4.854 -1.707 -2.742 0.00 0.00 +0.000 A ATOM 32 C LIG 1 6.067 -1.944 -2.094 0.00 0.00 +0.000 A ATOM 33 C LIG 1 6.153 -1.858 -0.697 0.00 0.00 +0.000 A ATOM 34 C LIG 1 4.997 -1.553 0.044 0.00 0.00 +0.000 A BRANCH 33 35 ATOM 35 C LIG 1 7.457 -2.158 0.003 0.00 0.00 +0.000 C BRANCH 35 36 ATOM 36 C LIG 1 7.845 -1.064 0.970 0.00 0.00 +0.000 A ATOM 37 C LIG 1 8.273 0.220 0.559 0.00 0.00 +0.000 A ATOM 38 C LIG 1 8.596 1.176 1.553 0.00 0.00 +0.000 A ATOM 39 C LIG 1 9.021 2.463 1.173 0.00 0.00 +0.000 A ATOM 40 C LIG 1 9.128 2.800 -0.177 0.00 0.00 +0.000 A ATOM 41 C LIG 1 8.819 1.860 -1.158 0.00 0.00 +0.000 A ATOM 42 C LIG 1 8.489 0.813 2.906 0.00 0.00 +0.000 A ATOM 43 O LIG 1 8.774 1.633 3.821 0.00 0.00 +0.000 OA ATOM 44 N LIG 1 8.076 -0.439 3.233 0.00 0.00 +0.000 N ATOM 45 H LIG 1 7.999 -0.712 4.238 0.00 0.00 +0.000 HD ATOM 46 C LIG 1 8.396 0.578 -0.799 0.00 0.00 +0.000 A ATOM 47 N LIG 1 7.768 -1.337 2.299 0.00 0.00 +0.000 NA ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 48 ATOM 48 C LIG 1 0.032 1.595 0.683 0.00 0.00 +0.000 C BRANCH 48 50 ATOM 49 C LIG 1 0.629 1.962 2.898 0.00 0.00 +0.000 C ATOM 50 O LIG 1 1.048 2.058 1.554 0.00 0.00 +0.000 OA ENDBRANCH 48 50 ENDBRANCH 1 48 TORSDOF 11