REMARK Name = BDB045928 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.582 -1.184 -0.086 0.00 0.00 -0.281 N ATOM 2 H LIG 1 0.085 -2.063 -0.049 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -0.072 -0.063 0.401 0.00 0.00 +0.248 C ATOM 4 O LIG 1 0.399 1.064 0.530 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 4.105 -0.329 -1.081 0.00 0.00 -0.045 A ATOM 6 C LIG 1 2.787 -0.175 -0.618 0.00 0.00 +0.027 A ATOM 7 C LIG 1 1.911 -1.263 -0.556 0.00 0.00 +0.034 A ATOM 8 C LIG 1 2.365 -2.517 -0.978 0.00 0.00 +0.023 A ATOM 9 C LIG 1 3.668 -2.681 -1.450 0.00 0.00 +0.002 A ATOM 10 C LIG 1 4.537 -1.592 -1.500 0.00 0.00 +0.004 A BRANCH 5 11 ATOM 11 C LIG 1 5.043 0.858 -1.105 0.00 0.00 +0.047 C BRANCH 11 13 ATOM 12 C LIG 1 5.367 1.107 1.404 0.00 0.00 +0.017 C ATOM 13 C LIG 1 6.056 0.857 0.057 0.00 0.00 +0.077 C BRANCH 13 14 ATOM 14 C LIG 1 7.113 1.938 -0.204 0.00 0.00 +0.228 C ATOM 15 N LIG 1 8.072 1.656 -1.159 0.00 0.00 -0.201 N ATOM 16 C LIG 1 8.486 0.353 -1.625 0.00 0.00 +0.129 C ATOM 17 C LIG 1 9.235 0.692 -2.896 0.00 0.00 +0.257 C ATOM 18 O LIG 1 9.667 2.039 -2.717 0.00 0.00 -0.448 OA ATOM 19 C LIG 1 8.862 2.624 -1.768 0.00 0.00 +0.410 C ATOM 20 O LIG 1 8.878 3.826 -1.575 0.00 0.00 -0.226 OA ATOM 21 O LIG 1 7.078 2.997 0.421 0.00 0.00 -0.275 OA BRANCH 16 22 ATOM 22 C LIG 1 9.334 -0.437 -0.598 0.00 0.00 +0.061 C BRANCH 22 23 ATOM 23 C LIG 1 10.634 0.191 -0.157 0.00 0.00 -0.045 A ATOM 24 C LIG 1 11.849 -0.211 -0.732 0.00 0.00 +0.004 A ATOM 25 C LIG 1 13.050 0.379 -0.335 0.00 0.00 +0.000 A ATOM 26 C LIG 1 13.051 1.373 0.641 0.00 0.00 +0.000 A ATOM 27 C LIG 1 11.852 1.775 1.225 0.00 0.00 +0.000 A ATOM 28 C LIG 1 10.651 1.185 0.832 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 16 22 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 5 11 ENDBRANCH 1 7 BRANCH 3 29 ATOM 29 C LIG 1 -1.481 -0.286 0.842 0.00 0.00 +0.037 A ATOM 30 C LIG 1 -2.314 -1.245 0.255 0.00 0.00 +0.015 A ATOM 31 C LIG 1 -3.627 -1.419 0.718 0.00 0.00 +0.024 A ATOM 32 C LIG 1 -4.127 -0.629 1.757 0.00 0.00 +0.033 A ATOM 33 C LIG 1 -3.298 0.348 2.321 0.00 0.00 +0.024 A ATOM 34 C LIG 1 -1.986 0.519 1.868 0.00 0.00 +0.015 A BRANCH 32 35 ATOM 35 N LIG 1 -5.433 -0.739 2.276 0.00 0.00 -0.285 N ATOM 36 H LIG 1 -5.679 -0.062 2.987 0.00 0.00 +0.155 HD ATOM 37 C LIG 1 -6.399 -1.676 1.941 0.00 0.00 +0.222 C ATOM 38 O LIG 1 -6.265 -2.602 1.142 0.00 0.00 -0.275 OA BRANCH 37 39 ATOM 39 C LIG 1 -7.706 -1.473 2.698 0.00 0.00 +0.131 C BRANCH 39 40 ATOM 40 C LIG 1 -8.823 -0.980 1.814 0.00 0.00 -0.039 A ATOM 41 C LIG 1 -9.109 0.383 1.708 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -10.149 0.827 0.883 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -10.934 -0.072 0.134 0.00 0.00 -0.042 A ATOM 44 C LIG 1 -10.620 -1.437 0.238 0.00 0.00 +0.004 A ATOM 45 C LIG 1 -9.581 -1.883 1.062 0.00 0.00 +0.004 A BRANCH 43 46 ATOM 46 C LIG 1 -12.073 0.452 -0.760 0.00 0.00 -0.013 C ATOM 47 C LIG 1 -11.487 1.367 -1.859 0.00 0.00 +0.015 C ATOM 48 C LIG 1 -12.876 -0.665 -1.468 0.00 0.00 +0.015 C ATOM 49 C LIG 1 -13.075 1.260 0.093 0.00 0.00 +0.015 C ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 32 35 ENDBRANCH 3 29 TORSDOF 11