REMARK Name = BDB054929 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.062 2.912 0.331 0.00 0.00 -0.269 N ATOM 2 H LIG 1 -1.267 2.161 -0.305 0.00 0.00 +0.156 HD ATOM 3 C LIG 1 -0.574 2.553 1.567 0.00 0.00 +0.306 C ATOM 4 N LIG 1 -0.147 1.225 1.669 0.00 0.00 -0.285 N ATOM 5 O LIG 1 -0.493 3.314 2.529 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -2.294 6.683 -1.137 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -1.696 6.603 0.118 0.00 0.00 +0.047 A ATOM 8 C LIG 1 -1.281 5.364 0.629 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -1.462 4.192 -0.105 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -2.057 4.279 -1.369 0.00 0.00 +0.027 A ATOM 11 C LIG 1 -2.471 5.514 -1.877 0.00 0.00 +0.047 A BRANCH 6 13 ATOM 12 C LIG 1 -2.571 9.040 -1.034 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -2.740 7.822 -1.748 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 4 14 ATOM 14 C LIG 1 0.406 0.802 2.963 0.00 0.00 +0.114 C BRANCH 14 15 ATOM 15 C LIG 1 1.832 1.311 3.230 0.00 0.00 +0.054 C BRANCH 15 16 ATOM 16 C LIG 1 2.865 0.726 2.296 0.00 0.00 -0.046 A ATOM 17 C LIG 1 3.380 -0.557 2.516 0.00 0.00 +0.005 A ATOM 18 C LIG 1 4.315 -1.104 1.633 0.00 0.00 +0.015 A ATOM 19 C LIG 1 4.734 -0.384 0.512 0.00 0.00 +0.009 A ATOM 20 C LIG 1 4.243 0.908 0.305 0.00 0.00 +0.015 A ATOM 21 C LIG 1 3.308 1.456 1.186 0.00 0.00 +0.005 A BRANCH 19 22 ATOM 22 S LIG 1 5.943 -1.075 -0.598 0.00 0.00 -0.108 S BRANCH 22 23 ATOM 23 C LIG 1 4.883 -1.928 -1.885 0.00 0.00 +0.112 C ATOM 24 C LIG 1 4.018 -3.015 -1.238 0.00 0.00 +0.034 C ATOM 25 C LIG 1 4.021 -0.906 -2.634 0.00 0.00 +0.034 C BRANCH 23 26 ATOM 26 C LIG 1 5.791 -2.616 -2.925 0.00 0.00 +0.321 C ATOM 27 O LIG 1 5.359 -3.264 -3.872 0.00 0.00 -0.249 OA BRANCH 26 28 ATOM 28 O LIG 1 7.122 -2.465 -2.739 0.00 0.00 -0.480 OA ATOM 29 H LIG 1 7.309 -1.923 -1.942 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 4 14 BRANCH 4 30 ATOM 30 C LIG 1 -0.078 0.256 0.569 0.00 0.00 +0.109 C BRANCH 30 31 ATOM 31 C LIG 1 -1.412 -0.451 0.296 0.00 0.00 +0.019 C BRANCH 31 32 ATOM 32 C LIG 1 -1.826 -1.402 1.423 0.00 0.00 +0.002 C BRANCH 32 33 ATOM 33 C LIG 1 -3.152 -2.130 1.161 0.00 0.00 +0.003 C BRANCH 33 34 ATOM 34 C LIG 1 -3.011 -3.514 0.495 0.00 0.00 -0.011 C ATOM 35 C LIG 1 -2.477 -3.435 -0.946 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -2.857 -4.637 -1.818 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -3.089 -5.893 -0.993 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -4.221 -5.700 0.016 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -4.352 -4.260 0.522 0.00 0.00 +0.003 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 14