REMARK Name = BDB058112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.141 -0.618 -0.850 0.00 0.00 -0.027 A ATOM 2 C LIG 1 0.135 -1.023 -1.743 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -1.237 -0.902 -1.433 0.00 0.00 -0.002 A ATOM 4 C LIG 1 -2.222 -1.461 -2.455 0.00 0.00 +0.265 C ATOM 5 O LIG 1 -3.613 -1.125 -2.345 0.00 0.00 -0.487 OA ATOM 6 C LIG 1 -4.200 -1.757 -1.279 0.00 0.00 +0.131 A ATOM 7 C LIG 1 -3.951 -1.297 0.022 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -3.026 -0.154 0.178 0.00 0.00 -0.000 C ATOM 9 C LIG 1 -3.537 1.066 0.485 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -4.978 1.396 0.765 0.00 0.00 +0.048 C ATOM 11 C LIG 1 -4.563 -1.932 1.109 0.00 0.00 +0.015 A ATOM 12 C LIG 1 -5.441 -2.993 0.880 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -5.702 -3.408 -0.425 0.00 0.00 +0.127 A ATOM 14 F LIG 1 -6.556 -4.419 -0.633 0.00 0.00 -0.205 F ATOM 15 C LIG 1 -5.094 -2.795 -1.514 0.00 0.00 +0.084 A ATOM 16 C LIG 1 -1.599 -0.344 -0.194 0.00 0.00 -0.010 A ATOM 17 C LIG 1 -0.595 -0.014 0.731 0.00 0.00 +0.009 A ATOM 18 C LIG 1 0.756 -0.149 0.409 0.00 0.00 +0.006 A ENDROOT BRANCH 9 19 ATOM 19 C LIG 1 -2.674 2.268 0.431 0.00 0.00 +0.179 A ATOM 20 N LIG 1 -2.433 2.917 1.569 0.00 0.00 -0.272 N ATOM 21 H LIG 1 -2.742 2.710 2.501 0.00 0.00 +0.174 HD ATOM 22 C LIG 1 -1.638 3.952 1.256 0.00 0.00 +0.440 A ATOM 23 O LIG 1 -1.204 4.776 2.044 0.00 0.00 -0.221 OA ATOM 24 O LIG 1 -1.405 3.931 -0.095 0.00 0.00 -0.295 OA ATOM 25 N LIG 1 -2.117 2.798 -0.601 0.00 0.00 -0.055 NA ENDBRANCH 9 19 BRANCH 1 26 ATOM 26 C LIG 1 2.590 -0.765 -1.263 0.00 0.00 +0.158 C BRANCH 26 28 ATOM 27 C LIG 1 4.550 -0.072 0.197 0.00 0.00 +0.111 A ATOM 28 N LIG 1 3.491 0.202 -0.647 0.00 0.00 -0.323 N ATOM 29 C LIG 1 3.453 1.566 -0.854 0.00 0.00 +0.069 A ATOM 30 C LIG 1 4.497 2.059 -0.080 0.00 0.00 +0.089 A ATOM 31 C LIG 1 4.739 3.440 -0.041 0.00 0.00 +0.030 A ATOM 32 C LIG 1 3.912 4.291 -0.783 0.00 0.00 +0.002 A ATOM 33 C LIG 1 2.866 3.776 -1.550 0.00 0.00 +0.002 A ATOM 34 C LIG 1 2.614 2.401 -1.605 0.00 0.00 +0.028 A ATOM 35 N LIG 1 5.158 1.041 0.557 0.00 0.00 -0.232 NA BRANCH 27 36 ATOM 36 C LIG 1 4.965 -1.436 0.646 0.00 0.00 +0.074 C BRANCH 36 38 ATOM 37 C LIG 1 4.592 -3.289 2.311 0.00 0.00 +0.004 C ATOM 38 C LIG 1 4.127 -1.925 1.826 0.00 0.00 +0.004 C ENDBRANCH 36 38 ENDBRANCH 27 36 ENDBRANCH 26 28 ENDBRANCH 1 26 TORSDOF 5