REMARK Name = BDB001045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.363 2.825 -1.692 0.00 0.00 +0.072 A ATOM 2 C LIG 1 2.037 3.201 -2.847 0.00 0.00 +0.135 A ATOM 3 F LIG 1 1.369 3.516 -3.967 0.00 0.00 -0.205 F ATOM 4 C LIG 1 3.428 3.225 -2.865 0.00 0.00 +0.039 A ATOM 5 C LIG 1 4.149 2.863 -1.721 0.00 0.00 +0.007 A ATOM 6 C LIG 1 3.480 2.471 -0.551 0.00 0.00 -0.041 A ATOM 7 C LIG 1 2.076 2.484 -0.537 0.00 0.00 +0.020 A ENDROOT BRANCH 1 9 ATOM 8 O LIG 1 -0.690 3.893 -1.708 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.106 2.814 -1.664 0.00 0.00 +0.249 C ATOM 10 N LIG 1 -0.758 1.588 -1.523 0.00 0.00 -0.296 N ATOM 11 C LIG 1 -2.208 1.631 -1.304 0.00 0.00 +0.127 C ATOM 12 C LIG 1 -2.877 0.304 -0.894 0.00 0.00 +0.128 C ATOM 13 N LIG 1 -2.390 -0.289 0.364 0.00 0.00 -0.284 N ATOM 14 C LIG 1 -3.249 -0.372 1.457 0.00 0.00 +0.305 C ATOM 15 N LIG 1 -4.522 -0.859 1.209 0.00 0.00 -0.281 N ATOM 16 C LIG 1 -5.485 -0.828 2.311 0.00 0.00 +0.137 C ATOM 17 C LIG 1 -6.885 -1.212 1.827 0.00 0.00 +0.179 C ATOM 18 O LIG 1 -6.952 -2.516 1.227 0.00 0.00 -0.377 OA ATOM 19 C LIG 1 -5.696 -2.984 0.714 0.00 0.00 +0.179 C ATOM 20 C LIG 1 -4.813 -1.855 0.167 0.00 0.00 +0.137 C ATOM 21 O LIG 1 -2.894 -0.055 2.592 0.00 0.00 -0.252 OA ATOM 22 C LIG 1 -0.971 -0.146 0.687 0.00 0.00 +0.111 C ATOM 23 C LIG 1 -0.005 -0.526 -0.432 0.00 0.00 +0.038 C ATOM 24 C LIG 1 -0.131 0.283 -1.720 0.00 0.00 +0.109 C ENDBRANCH 1 9 BRANCH 6 25 ATOM 25 C LIG 1 4.250 2.069 0.689 0.00 0.00 +0.093 C BRANCH 25 26 ATOM 26 C LIG 1 3.816 0.710 1.228 0.00 0.00 +0.074 A ATOM 27 C LIG 1 4.329 -0.539 0.607 0.00 0.00 +0.011 A ATOM 28 C LIG 1 3.846 -1.745 1.113 0.00 0.00 +0.050 A ATOM 29 C LIG 1 4.266 -2.966 0.572 0.00 0.00 +0.014 A ATOM 30 C LIG 1 5.178 -2.980 -0.481 0.00 0.00 +0.001 A ATOM 31 C LIG 1 5.668 -1.778 -0.990 0.00 0.00 +0.001 A ATOM 32 C LIG 1 2.881 -1.725 2.224 0.00 0.00 +0.272 A ATOM 33 O LIG 1 2.423 -2.762 2.688 0.00 0.00 -0.266 OA ATOM 34 N LIG 1 2.527 -0.484 2.693 0.00 0.00 -0.242 N ATOM 35 H LIG 1 1.860 -0.449 3.459 0.00 0.00 +0.192 HD ATOM 36 C LIG 1 5.246 -0.558 -0.451 0.00 0.00 +0.010 A ATOM 37 N LIG 1 2.966 0.710 2.213 0.00 0.00 -0.175 NA ENDBRANCH 25 26 ENDBRANCH 6 25 TORSDOF 3