REMARK Name = BDB053657 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.817 -0.694 -4.800 0.00 0.00 -0.048 S ENDROOT BRANCH 1 8 ATOM 2 C LIG 1 4.392 0.359 -2.022 0.00 0.00 +0.153 A ATOM 3 C LIG 1 5.370 1.034 -2.838 0.00 0.00 +0.105 A ATOM 4 N LIG 1 5.144 1.105 -4.179 0.00 0.00 -0.234 N ATOM 5 C LIG 1 6.178 1.775 -4.776 0.00 0.00 +0.113 A ATOM 6 C LIG 1 7.077 2.144 -3.799 0.00 0.00 +0.022 A ATOM 7 N LIG 1 4.080 0.599 -4.806 0.00 0.00 -0.139 NA ATOM 8 C LIG 1 3.242 0.009 -4.014 0.00 0.00 +0.214 A ATOM 9 C LIG 1 6.563 1.674 -2.564 0.00 0.00 +0.033 A ATOM 10 N LIG 1 3.374 -0.133 -2.658 0.00 0.00 -0.203 NA BRANCH 2 11 ATOM 11 N LIG 1 4.596 0.260 -0.657 0.00 0.00 -0.281 N ATOM 12 H LIG 1 5.486 0.588 -0.315 0.00 0.00 +0.155 HD BRANCH 11 18 ATOM 13 C LIG 1 2.534 -1.142 3.616 0.00 0.00 +0.065 C ATOM 14 C LIG 1 2.852 -0.790 2.217 0.00 0.00 +0.035 A ATOM 15 N LIG 1 1.933 -0.902 1.211 0.00 0.00 -0.280 N ATOM 16 H LIG 1 0.965 -1.221 1.267 0.00 0.00 +0.189 HD ATOM 17 N LIG 1 2.412 -0.526 0.019 0.00 0.00 -0.158 NA ATOM 18 C LIG 1 3.681 -0.187 0.231 0.00 0.00 +0.146 A ATOM 19 C LIG 1 3.998 -0.326 1.609 0.00 0.00 +0.068 A ENDBRANCH 11 18 ENDBRANCH 2 11 ENDBRANCH 1 8 BRANCH 1 20 ATOM 20 C LIG 1 0.618 -0.659 -3.487 0.00 0.00 +0.016 A ATOM 21 C LIG 1 -0.299 0.391 -3.396 0.00 0.00 +0.017 A ATOM 22 C LIG 1 -1.187 0.461 -2.317 0.00 0.00 +0.024 A ATOM 23 C LIG 1 -1.148 -0.506 -1.307 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -0.292 -1.597 -1.444 0.00 0.00 +0.024 A ATOM 25 C LIG 1 0.584 -1.675 -2.531 0.00 0.00 +0.017 A BRANCH 23 26 ATOM 26 N LIG 1 -1.977 -0.318 -0.191 0.00 0.00 -0.284 N ATOM 27 H LIG 1 -2.693 0.403 -0.239 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 -1.841 -0.890 1.061 0.00 0.00 +0.231 C ATOM 29 O LIG 1 -0.913 -1.611 1.432 0.00 0.00 -0.274 OA BRANCH 28 30 ATOM 30 C LIG 1 -2.928 -0.432 2.051 0.00 0.00 +0.181 C BRANCH 30 31 ATOM 31 N LIG 1 -4.133 0.091 1.350 0.00 0.00 -0.289 NA ATOM 32 C LIG 1 -5.101 0.753 2.261 0.00 0.00 +0.083 C ATOM 33 C LIG 1 -5.883 -0.388 2.912 0.00 0.00 +0.022 C ATOM 34 C LIG 1 -5.857 -1.509 1.883 0.00 0.00 +0.017 C ATOM 35 C LIG 1 -4.927 -1.022 0.779 0.00 0.00 +0.085 C BRANCH 32 36 ATOM 36 C LIG 1 -4.558 1.763 3.286 0.00 0.00 +0.174 C BRANCH 36 37 ATOM 37 O LIG 1 -5.627 2.440 3.942 0.00 0.00 -0.393 OA ATOM 38 H LIG 1 -6.068 3.000 3.279 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 23 26 ENDBRANCH 1 20 TORSDOF 9