REMARK Name = BDB021718 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.790 0.526 -0.592 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -0.506 0.126 -0.971 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -1.516 0.881 -0.412 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -1.246 1.810 -0.128 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -0.690 -0.809 -1.747 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 9 ATOM 6 N LIG 1 4.694 -1.098 -0.552 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 3.552 -1.509 0.266 0.00 0.00 +0.086 C ATOM 8 C LIG 1 2.219 -1.540 -0.481 0.00 0.00 +0.038 C ATOM 9 C LIG 1 1.913 -0.217 -1.208 0.00 0.00 +0.080 C ATOM 10 C LIG 1 3.172 0.631 -1.445 0.00 0.00 +0.038 C ATOM 11 C LIG 1 4.364 -0.280 -1.721 0.00 0.00 +0.086 C BRANCH 6 12 ATOM 12 C LIG 1 5.710 -2.126 -0.833 0.00 0.00 +0.054 C ATOM 13 C LIG 1 5.151 -3.377 -1.527 0.00 0.00 +0.024 C BRANCH 12 14 ATOM 14 C LIG 1 6.488 -2.538 0.440 0.00 0.00 +0.018 C BRANCH 14 16 ATOM 15 C LIG 1 8.146 -0.592 0.422 0.00 0.00 +0.004 C ATOM 16 C LIG 1 7.124 -1.383 1.224 0.00 0.00 -0.002 C ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 3 17 ATOM 17 C LIG 1 -2.903 0.641 -0.472 0.00 0.00 +0.036 A ATOM 18 C LIG 1 -3.749 1.674 -0.045 0.00 0.00 +0.039 A ATOM 19 C LIG 1 -5.148 1.522 -0.052 0.00 0.00 +0.099 A ATOM 20 C LIG 1 -5.690 0.304 -0.474 0.00 0.00 +0.140 A ATOM 21 C LIG 1 -4.854 -0.726 -0.914 0.00 0.00 +0.048 A ATOM 22 C LIG 1 -3.466 -0.560 -0.901 0.00 0.00 +0.027 A BRANCH 19 23 ATOM 23 C LIG 1 -6.045 2.641 0.402 0.00 0.00 +0.421 C ATOM 24 F LIG 1 -6.790 2.312 1.494 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -6.924 3.051 -0.554 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -5.355 3.764 0.763 0.00 0.00 -0.166 F ENDBRANCH 19 23 BRANCH 20 27 ATOM 27 O LIG 1 -7.061 0.179 -0.515 0.00 0.00 -0.455 OA BRANCH 27 28 ATOM 28 C LIG 1 -7.609 -0.947 0.057 0.00 0.00 +0.128 A ATOM 29 C LIG 1 -8.605 -1.603 -0.667 0.00 0.00 +0.046 A ATOM 30 C LIG 1 -9.223 -2.733 -0.131 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -8.857 -3.195 1.133 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -7.877 -2.524 1.867 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -7.257 -1.393 1.333 0.00 0.00 +0.046 A ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 3 17 BRANCH 1 34 ATOM 34 C LIG 1 1.028 1.202 0.692 0.00 0.00 +0.144 C BRANCH 34 35 ATOM 35 C LIG 1 0.812 2.700 0.668 0.00 0.00 -0.030 A ATOM 36 C LIG 1 0.422 3.354 1.848 0.00 0.00 +0.005 A ATOM 37 C LIG 1 0.214 4.734 1.863 0.00 0.00 +0.000 A ATOM 38 C LIG 1 0.402 5.480 0.703 0.00 0.00 +0.000 A ATOM 39 C LIG 1 0.804 4.849 -0.471 0.00 0.00 +0.000 A ATOM 40 C LIG 1 1.014 3.468 -0.488 0.00 0.00 +0.005 A ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 10