REMARK Name = BDB035505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.095 -0.691 0.352 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.133 -1.258 0.705 0.00 0.00 +0.251 C ATOM 3 O LIG 1 1.406 -2.179 1.453 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.172 -0.514 -0.018 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.542 -0.700 0.004 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.335 0.140 -0.791 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.719 1.151 -1.566 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.321 1.333 -1.572 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.562 0.472 -0.784 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.081 0.412 -0.587 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.842 -0.825 0.749 0.00 0.00 -0.002 A ATOM 12 C LIG 1 -2.536 -0.415 0.392 0.00 0.00 +0.030 A ATOM 13 C LIG 1 -1.382 -1.120 0.781 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -1.553 -2.246 1.589 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -2.825 -2.657 1.989 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.956 -1.953 1.580 0.00 0.00 +0.007 A BRANCH 11 17 ATOM 17 C LIG 1 -5.093 0.001 0.352 0.00 0.00 +0.176 C BRANCH 17 20 ATOM 18 C LIG 1 -6.676 2.616 -0.476 0.00 0.00 +0.151 C ATOM 19 N LIG 1 -5.650 1.959 -1.241 0.00 0.00 -0.318 N ATOM 20 C LIG 1 -4.935 0.824 -0.925 0.00 0.00 +0.174 A ATOM 21 N LIG 1 -4.141 0.554 -1.952 0.00 0.00 -0.131 NA ATOM 22 N LIG 1 -4.295 1.532 -2.901 0.00 0.00 -0.138 NA ATOM 23 C LIG 1 -5.209 2.363 -2.465 0.00 0.00 +0.224 A ENDBRANCH 17 20 BRANCH 17 24 ATOM 24 C LIG 1 -6.370 -0.856 0.244 0.00 0.00 -0.004 A ATOM 25 C LIG 1 -7.402 -0.780 1.198 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -8.545 -1.576 1.084 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.675 -2.463 0.019 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.664 -2.560 -0.933 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -6.521 -1.767 -0.821 0.00 0.00 +0.007 A ENDBRANCH 17 24 BRANCH 17 30 ATOM 30 O LIG 1 -5.258 0.969 1.409 0.00 0.00 -0.372 OA ATOM 31 H LIG 1 -4.434 0.966 1.926 0.00 0.00 +0.212 HD ENDBRANCH 17 30 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 32 ATOM 32 C LIG 1 1.669 2.403 -2.407 0.00 0.00 +0.418 C ATOM 33 F LIG 1 0.961 1.886 -3.446 0.00 0.00 -0.166 F ATOM 34 F LIG 1 0.791 3.157 -1.691 0.00 0.00 -0.166 F ATOM 35 F LIG 1 2.555 3.281 -2.953 0.00 0.00 -0.166 F ENDBRANCH 8 32 BRANCH 6 36 ATOM 36 C LIG 1 5.840 -0.015 -0.785 0.00 0.00 +0.116 C BRANCH 36 37 ATOM 37 N LIG 1 6.408 0.646 0.388 0.00 0.00 -0.307 NA ATOM 38 H LIG 1 6.178 1.638 0.356 0.00 0.00 +0.123 HD BRANCH 37 39 ATOM 39 C LIG 1 7.841 0.368 0.553 0.00 0.00 +0.017 C ATOM 40 C LIG 1 8.040 -1.082 1.076 0.00 0.00 +0.022 C ATOM 41 C LIG 1 8.969 -0.497 2.161 0.00 0.00 +0.004 C ATOM 42 C LIG 1 8.226 0.844 1.986 0.00 0.00 +0.022 C ATOM 43 C LIG 1 8.730 0.881 -0.565 0.00 0.00 +0.027 C ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 9