REMARK Name = BDB011542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.571 -0.377 -0.268 0.00 0.00 +0.204 C ATOM 2 C LIG 1 -3.357 -1.649 -0.653 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -4.298 -1.397 -1.865 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -5.633 -2.127 -1.736 0.00 0.00 +0.164 C ATOM 5 O LIG 1 -5.452 -3.414 -1.169 0.00 0.00 -0.379 OA ATOM 6 C LIG 1 -5.029 -3.371 0.193 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -4.198 -2.138 0.543 0.00 0.00 +0.078 C ATOM 8 O LIG 1 -2.495 -2.732 -1.081 0.00 0.00 -0.481 OA ATOM 9 C LIG 1 -1.310 -2.891 -0.415 0.00 0.00 +0.143 A ATOM 10 C LIG 1 -0.225 -2.008 -0.563 0.00 0.00 +0.079 A ATOM 11 C LIG 1 0.995 -2.376 0.023 0.00 0.00 +0.027 A ATOM 12 C LIG 1 1.130 -3.573 0.734 0.00 0.00 +0.002 A ATOM 13 C LIG 1 0.050 -4.440 0.853 0.00 0.00 +0.004 A ATOM 14 N LIG 1 -0.345 -0.791 -1.309 0.00 0.00 -0.262 N ATOM 15 C LIG 1 -1.165 -4.104 0.265 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -1.525 -0.053 -1.344 0.00 0.00 +0.244 C ATOM 17 O LIG 1 -1.724 0.877 -2.135 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 19 ATOM 18 C LIG 1 -3.706 1.339 1.138 0.00 0.00 +0.230 C ATOM 19 N LIG 1 -3.411 0.821 -0.102 0.00 0.00 -0.299 N ATOM 20 H LIG 1 -3.446 1.440 -0.910 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -3.433 0.750 2.184 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 -4.404 2.717 1.102 0.00 0.00 +0.137 C ATOM 23 C LIG 1 -3.374 3.792 0.759 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 -6.250 2.308 2.635 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -5.002 3.036 2.417 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 -4.331 2.741 3.136 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 14 27 ATOM 27 C LIG 1 0.782 -0.330 -2.130 0.00 0.00 +0.149 C BRANCH 27 28 ATOM 28 C LIG 1 1.763 0.584 -1.409 0.00 0.00 -0.021 A ATOM 29 C LIG 1 3.162 0.330 -1.364 0.00 0.00 +0.006 A ATOM 30 C LIG 1 3.986 -0.698 -1.904 0.00 0.00 +0.047 A ATOM 31 C LIG 1 5.287 -0.452 -1.526 0.00 0.00 +0.126 A ATOM 32 N LIG 1 5.300 0.671 -0.724 0.00 0.00 -0.299 N ATOM 33 C LIG 1 4.009 1.198 -0.664 0.00 0.00 +0.055 A ATOM 34 C LIG 1 3.513 2.331 0.005 0.00 0.00 +0.027 A ATOM 35 C LIG 1 2.149 2.600 -0.072 0.00 0.00 +0.002 A ATOM 36 C LIG 1 1.296 1.750 -0.768 0.00 0.00 +0.006 A BRANCH 32 37 ATOM 37 C LIG 1 6.444 1.233 -0.094 0.00 0.00 +0.065 A ATOM 38 C LIG 1 7.209 0.493 0.828 0.00 0.00 +0.076 A ATOM 39 C LIG 1 8.339 1.090 1.405 0.00 0.00 +0.021 A ATOM 40 C LIG 1 8.696 2.399 1.074 0.00 0.00 +0.001 A ATOM 41 C LIG 1 7.926 3.128 0.168 0.00 0.00 +0.002 A ATOM 42 C LIG 1 6.796 2.553 -0.413 0.00 0.00 +0.027 A BRANCH 38 43 ATOM 43 C LIG 1 6.833 -0.821 1.269 0.00 0.00 +0.101 C ATOM 44 N LIG 1 6.507 -1.879 1.617 0.00 0.00 -0.191 NA ENDBRANCH 38 43 ENDBRANCH 32 37 BRANCH 31 45 ATOM 45 C LIG 1 6.436 -1.179 -1.950 0.00 0.00 +0.118 C ATOM 46 N LIG 1 7.386 -1.743 -2.306 0.00 0.00 -0.189 NA ENDBRANCH 31 45 ENDBRANCH 27 28 ENDBRANCH 14 27 TORSDOF 8