REMARK Name = BDB024221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.778 -1.123 0.763 0.00 0.00 -0.269 N ATOM 2 H LIG 1 -1.007 -1.327 1.728 0.00 0.00 +0.156 HD ATOM 3 C LIG 1 -1.701 -1.403 -0.221 0.00 0.00 +0.240 C ATOM 4 O LIG 1 -1.514 -1.291 -1.433 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 3.170 0.261 0.598 0.00 0.00 +0.049 A ATOM 6 C LIG 1 2.451 -0.071 1.753 0.00 0.00 +0.136 A ATOM 7 N LIG 1 1.171 -0.524 1.795 0.00 0.00 -0.238 NA ATOM 8 C LIG 1 0.525 -0.656 0.624 0.00 0.00 +0.125 A ATOM 9 C LIG 1 1.122 -0.338 -0.583 0.00 0.00 +0.045 A ATOM 10 C LIG 1 2.445 0.123 -0.588 0.00 0.00 +0.028 A BRANCH 5 16 ATOM 11 C LIG 1 9.498 2.324 0.050 0.00 0.00 +0.088 C ATOM 12 C LIG 1 8.624 1.363 0.756 0.00 0.00 +0.130 A ATOM 13 N LIG 1 7.273 1.272 0.593 0.00 0.00 -0.312 N ATOM 14 C LIG 1 6.391 2.034 -0.257 0.00 0.00 +0.143 C ATOM 15 C LIG 1 5.121 1.237 -0.582 0.00 0.00 +0.127 C ATOM 16 N LIG 1 4.492 0.725 0.652 0.00 0.00 -0.320 N ATOM 17 C LIG 1 5.398 -0.091 1.514 0.00 0.00 +0.181 C ATOM 18 C LIG 1 6.839 0.286 1.431 0.00 0.00 +0.151 A ATOM 19 N LIG 1 7.873 -0.221 2.064 0.00 0.00 -0.133 NA ATOM 20 N LIG 1 8.995 0.457 1.639 0.00 0.00 -0.135 NA ENDBRANCH 5 16 ENDBRANCH 1 8 BRANCH 3 21 ATOM 21 C LIG 1 -3.072 -1.871 0.352 0.00 0.00 +0.171 C BRANCH 21 22 ATOM 22 C LIG 1 -2.975 -3.285 0.904 0.00 0.00 -0.022 A ATOM 23 C LIG 1 -3.431 -3.565 2.202 0.00 0.00 +0.005 A ATOM 24 C LIG 1 -3.339 -4.856 2.725 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -2.799 -5.885 1.956 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -2.357 -5.626 0.661 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -2.448 -4.336 0.135 0.00 0.00 +0.005 A ENDBRANCH 21 22 BRANCH 21 28 ATOM 28 N LIG 1 -4.122 -1.807 -0.689 0.00 0.00 -0.302 NA ATOM 29 H LIG 1 -3.670 -1.975 -1.592 0.00 0.00 +0.123 HD BRANCH 28 30 ATOM 30 C LIG 1 -4.851 -0.537 -0.727 0.00 0.00 +0.086 C BRANCH 30 31 ATOM 31 C LIG 1 -4.049 0.666 -1.246 0.00 0.00 +0.050 C BRANCH 31 32 ATOM 32 C LIG 1 -4.908 1.906 -1.348 0.00 0.00 -0.046 A ATOM 33 C LIG 1 -5.624 2.176 -2.522 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -6.432 3.312 -2.613 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -6.533 4.189 -1.529 0.00 0.00 +0.052 A ATOM 36 C LIG 1 -5.825 3.922 -0.353 0.00 0.00 +0.019 A ATOM 37 C LIG 1 -5.018 2.785 -0.263 0.00 0.00 +0.005 A BRANCH 35 38 ATOM 38 C LIG 1 -7.360 5.356 -1.621 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -8.028 6.303 -1.695 0.00 0.00 -0.191 NA ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 21 28 ENDBRANCH 3 21 TORSDOF 9