REMARK Name = BDB057348 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.901 -0.342 0.066 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -0.718 0.388 0.080 0.00 0.00 -0.230 N ATOM 3 C LIG 1 0.372 0.129 0.883 0.00 0.00 +0.311 C ATOM 4 N LIG 1 1.633 0.267 0.328 0.00 0.00 -0.283 N ATOM 5 C LIG 1 1.950 -0.158 -1.040 0.00 0.00 +0.124 C ATOM 6 C LIG 1 3.228 -1.018 -1.093 0.00 0.00 +0.103 C ATOM 7 N LIG 1 4.409 -0.295 -0.591 0.00 0.00 -0.297 NA ATOM 8 C LIG 1 4.099 0.596 0.543 0.00 0.00 +0.103 C ATOM 9 C LIG 1 2.768 0.295 1.252 0.00 0.00 +0.124 C ATOM 10 O LIG 1 0.230 -0.095 2.089 0.00 0.00 -0.252 OA ATOM 11 C LIG 1 -0.818 1.385 -0.966 0.00 0.00 +0.143 C ATOM 12 C LIG 1 -2.328 1.339 -1.339 0.00 0.00 +0.162 C ATOM 13 N LIG 1 -2.852 0.087 -0.710 0.00 0.00 -0.258 NA ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -0.235 2.747 -0.630 0.00 0.00 -0.024 A ATOM 15 C LIG 1 -0.361 3.316 0.649 0.00 0.00 +0.006 A ATOM 16 C LIG 1 0.172 4.577 0.927 0.00 0.00 +0.015 A ATOM 17 C LIG 1 0.836 5.281 -0.073 0.00 0.00 +0.018 A ATOM 18 BR LIG 1 1.561 6.986 0.301 0.00 0.00 -0.050 Br ATOM 19 C LIG 1 0.970 4.739 -1.348 0.00 0.00 +0.015 A ATOM 20 C LIG 1 0.435 3.479 -1.626 0.00 0.00 +0.006 A ENDBRANCH 11 14 BRANCH 12 21 ATOM 21 C LIG 1 -3.176 2.549 -0.981 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -3.285 3.615 -1.890 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -4.026 4.755 -1.569 0.00 0.00 +0.015 A ATOM 24 C LIG 1 -4.668 4.837 -0.336 0.00 0.00 +0.018 A ATOM 25 BR LIG 1 -5.666 6.381 0.101 0.00 0.00 -0.050 Br ATOM 26 C LIG 1 -4.578 3.790 0.577 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -3.835 2.652 0.255 0.00 0.00 +0.007 A ENDBRANCH 12 21 BRANCH 1 29 ATOM 28 C LIG 1 -1.286 -2.696 0.658 0.00 0.00 +0.134 A ATOM 29 C LIG 1 -2.061 -1.554 0.883 0.00 0.00 +0.057 A ATOM 30 C LIG 1 -3.049 -1.561 1.869 0.00 0.00 +0.018 A ATOM 31 C LIG 1 -3.215 -2.694 2.668 0.00 0.00 +0.046 A ATOM 32 C LIG 1 -2.401 -3.818 2.492 0.00 0.00 +0.124 A ATOM 33 C LIG 1 -1.433 -3.816 1.485 0.00 0.00 +0.092 A BRANCH 32 34 ATOM 34 O LIG 1 -2.659 -4.847 3.357 0.00 0.00 -0.495 OA ATOM 35 C LIG 1 -1.797 -5.976 3.290 0.00 0.00 +0.277 C ENDBRANCH 32 34 BRANCH 28 36 ATOM 36 O LIG 1 -0.346 -2.702 -0.342 0.00 0.00 -0.491 OA BRANCH 36 38 ATOM 37 C LIG 1 -1.200 -2.838 -2.593 0.00 0.00 +0.048 C ATOM 38 C LIG 1 -0.675 -3.615 -1.398 0.00 0.00 +0.226 C ENDBRANCH 36 38 ENDBRANCH 28 36 ENDBRANCH 1 29 BRANCH 7 39 ATOM 39 C LIG 1 5.570 -1.163 -0.376 0.00 0.00 +0.112 C BRANCH 39 40 ATOM 40 C LIG 1 5.492 -2.184 0.773 0.00 0.00 +0.171 C BRANCH 40 41 ATOM 41 O LIG 1 6.721 -2.899 0.884 0.00 0.00 -0.394 OA ATOM 42 H LIG 1 7.410 -2.256 1.127 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 7 39 TORSDOF 9