REMARK Name = BDB040290 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.845 -0.784 -0.668 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.898 -1.363 -1.383 0.00 0.00 +0.252 C ATOM 3 O LIG 1 2.026 -1.626 -2.566 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.972 -1.635 -0.420 0.00 0.00 +0.046 A ATOM 5 C LIG 1 4.220 -2.182 -0.658 0.00 0.00 +0.059 A ATOM 6 C LIG 1 5.084 -2.305 0.428 0.00 0.00 +0.122 A ATOM 7 C LIG 1 4.659 -1.925 1.718 0.00 0.00 +0.058 A ATOM 8 C LIG 1 3.383 -1.377 1.944 0.00 0.00 +0.064 A ATOM 9 C LIG 1 2.549 -1.233 0.840 0.00 0.00 -0.006 A ATOM 10 C LIG 1 1.167 -0.672 0.747 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -2.596 0.770 -0.853 0.00 0.00 -0.039 A ATOM 12 C LIG 1 -1.346 0.300 -0.380 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -0.399 -0.345 -1.201 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -0.730 -0.534 -2.544 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -1.958 -0.103 -3.045 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.872 0.537 -2.211 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -3.641 1.533 0.113 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -2.994 2.581 1.094 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -4.197 3.508 0.834 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -3.918 4.827 0.747 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -5.220 3.384 1.714 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -4.392 2.771 -0.503 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -4.529 0.510 0.869 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 -7.576 0.949 1.403 0.00 0.00 +0.151 C ATOM 25 N LIG 1 -6.997 0.201 0.320 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -5.665 -0.012 0.056 0.00 0.00 +0.134 A ATOM 27 N LIG 1 -5.575 -0.750 -1.031 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 -6.845 -1.012 -1.486 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 -7.688 -0.435 -0.665 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 2.931 -0.959 3.315 0.00 0.00 +0.418 C ATOM 31 F LIG 1 1.824 -1.644 3.717 0.00 0.00 -0.166 F ATOM 32 F LIG 1 3.861 -1.136 4.290 0.00 0.00 -0.166 F ATOM 33 F LIG 1 2.579 0.357 3.358 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 O LIG 1 6.355 -2.807 0.369 0.00 0.00 -0.486 OA BRANCH 34 35 ATOM 35 C LIG 1 7.086 -2.613 -0.855 0.00 0.00 +0.286 C BRANCH 35 36 ATOM 36 C LIG 1 7.469 -1.188 -1.114 0.00 0.00 +0.096 A ATOM 37 N LIG 1 8.553 -0.606 -0.491 0.00 0.00 -0.237 NA ATOM 38 C LIG 1 8.604 0.627 -0.941 0.00 0.00 +0.196 A ATOM 39 N LIG 1 7.603 0.872 -1.835 0.00 0.00 -0.350 N ATOM 40 H LIG 1 7.438 1.745 -2.315 0.00 0.00 +0.166 HD ATOM 41 C LIG 1 6.875 -0.278 -1.965 0.00 0.00 +0.110 A ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 8