REMARK Name = BDB011476 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.493 0.117 0.246 0.00 0.00 +0.204 C ATOM 2 C LIG 1 -1.619 -0.249 -1.258 0.00 0.00 +0.142 C ATOM 3 C LIG 1 -2.971 -0.956 -1.516 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -3.213 -1.175 -3.006 0.00 0.00 +0.164 C ATOM 5 O LIG 1 -3.156 0.068 -3.706 0.00 0.00 -0.379 OA ATOM 6 C LIG 1 -1.863 0.662 -3.616 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -1.541 1.006 -2.163 0.00 0.00 +0.078 C ATOM 8 O LIG 1 -0.553 -1.109 -1.729 0.00 0.00 -0.478 OA ATOM 9 C LIG 1 -0.122 -2.068 -0.854 0.00 0.00 +0.178 A ATOM 10 C LIG 1 0.665 -1.745 0.262 0.00 0.00 +0.081 A ATOM 11 C LIG 1 1.175 -2.793 1.041 0.00 0.00 +0.027 A ATOM 12 C LIG 1 0.913 -4.128 0.716 0.00 0.00 +0.005 A ATOM 13 C LIG 1 0.149 -4.434 -0.404 0.00 0.00 +0.042 A ATOM 14 N LIG 1 0.937 -0.384 0.597 0.00 0.00 -0.262 N ATOM 15 C LIG 1 -0.353 -3.404 -1.188 0.00 0.00 +0.167 A ATOM 16 F LIG 1 -1.084 -3.714 -2.269 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -0.059 0.594 0.556 0.00 0.00 +0.244 C ATOM 18 O LIG 1 0.173 1.789 0.770 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 20 ATOM 19 C LIG 1 -2.960 1.142 1.970 0.00 0.00 +0.231 C ATOM 20 N LIG 1 -2.454 1.137 0.681 0.00 0.00 -0.299 N ATOM 21 H LIG 1 -2.308 2.091 0.346 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 -2.805 0.214 2.755 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 -3.802 2.415 2.262 0.00 0.00 +0.140 C BRANCH 23 24 ATOM 24 N LIG 1 -3.135 3.597 1.643 0.00 0.00 -0.309 NA ATOM 25 H LIG 1 -3.806 4.368 1.632 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -1.949 4.041 2.375 0.00 0.00 +0.101 C ENDBRANCH 23 24 BRANCH 23 28 ATOM 27 C LIG 1 -5.208 1.637 4.239 0.00 0.00 +0.006 C ATOM 28 C LIG 1 -4.136 2.602 3.749 0.00 0.00 +0.025 C ENDBRANCH 23 28 ENDBRANCH 19 23 ENDBRANCH 1 20 BRANCH 14 29 ATOM 29 C LIG 1 2.280 -0.004 1.072 0.00 0.00 +0.153 C BRANCH 29 30 ATOM 30 C LIG 1 3.415 -0.383 0.118 0.00 0.00 +0.020 A ATOM 31 C LIG 1 3.531 0.232 -1.174 0.00 0.00 -0.010 A ATOM 32 C LIG 1 4.552 -0.206 -2.056 0.00 0.00 -0.016 A ATOM 33 C LIG 1 4.676 0.346 -3.343 0.00 0.00 +0.023 A ATOM 34 C LIG 1 3.807 1.341 -3.771 0.00 0.00 +0.018 A ATOM 35 C LIG 1 2.818 1.815 -2.922 0.00 0.00 +0.016 A ATOM 36 BR LIG 1 3.977 2.054 -5.508 0.00 0.00 -0.050 Br ATOM 37 C LIG 1 5.455 -1.190 -1.640 0.00 0.00 +0.012 A ATOM 38 C LIG 1 5.369 -1.751 -0.368 0.00 0.00 +0.046 A ATOM 39 C LIG 1 2.691 1.272 -1.642 0.00 0.00 +0.010 A ATOM 40 C LIG 1 4.355 -1.363 0.511 0.00 0.00 +0.125 A BRANCH 40 41 ATOM 41 O LIG 1 4.217 -1.876 1.779 0.00 0.00 -0.495 OA ATOM 42 C LIG 1 5.013 -3.006 2.125 0.00 0.00 +0.277 C ENDBRANCH 40 41 ENDBRANCH 29 30 ENDBRANCH 14 29 TORSDOF 7