REMARK Name = BDB040208 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.469 -1.493 0.588 0.00 0.00 -0.034 A ATOM 2 C LIG 1 -2.073 -1.542 0.420 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -1.315 -0.375 0.308 0.00 0.00 +0.130 A ATOM 4 N LIG 1 -1.901 0.831 0.350 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -3.233 0.929 0.484 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -4.027 -0.205 0.610 0.00 0.00 +0.047 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.085 -0.436 0.142 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.914 0.675 -0.018 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.683 1.869 -0.074 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.284 0.158 -0.137 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.462 0.864 -0.302 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.656 0.137 -0.389 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.622 -1.277 -0.299 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.414 -1.981 -0.131 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.246 -1.229 -0.051 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.832 -1.677 0.132 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.379 -3.481 -0.025 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.579 -4.084 -0.232 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.518 -4.037 -0.924 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.947 -3.898 1.198 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.981 0.853 -0.552 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.774 0.734 0.671 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.178 0.977 1.463 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.034 1.504 0.609 0.00 0.00 +0.017 C ATOM 25 C LIG 1 7.767 3.002 0.919 0.00 0.00 +0.022 C ATOM 26 C LIG 1 7.969 2.703 2.418 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.696 1.405 2.015 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.950 1.147 -0.544 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -4.389 -2.840 0.715 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -3.783 -4.001 1.602 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -4.498 -3.369 2.810 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -5.520 -2.783 1.819 0.00 0.00 +0.012 C BRANCH 29 33 ATOM 33 C LIG 1 -4.836 -3.213 -0.715 0.00 0.00 +0.088 C BRANCH 33 36 ATOM 34 C LIG 1 -3.816 -5.989 -1.706 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -5.156 -5.669 -1.296 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -5.635 -4.462 -0.854 0.00 0.00 +0.134 A ATOM 37 N LIG 1 -6.925 -4.591 -0.613 0.00 0.00 -0.135 NA ATOM 38 N LIG 1 -7.284 -5.892 -0.872 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -6.213 -6.526 -1.285 0.00 0.00 +0.224 A ENDBRANCH 33 36 ENDBRANCH 29 33 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 N LIG 1 -3.849 2.185 0.563 0.00 0.00 -0.329 N ATOM 41 H LIG 1 -4.663 2.220 -0.039 0.00 0.00 +0.147 HD BRANCH 40 42 ATOM 42 C LIG 1 -2.969 3.348 0.416 0.00 0.00 +0.106 C BRANCH 42 43 ATOM 43 C LIG 1 -2.593 3.632 -1.056 0.00 0.00 +0.008 C ATOM 44 C LIG 1 -1.448 4.657 -1.135 0.00 0.00 +0.020 C ATOM 45 C LIG 1 -1.913 6.073 -0.799 0.00 0.00 +0.081 C ATOM 46 N LIG 1 -3.021 6.497 -1.659 0.00 0.00 -0.316 NA ATOM 47 H LIG 1 -2.697 6.501 -2.627 0.00 0.00 +0.122 HD ATOM 48 C LIG 1 -4.161 5.586 -1.547 0.00 0.00 +0.081 C ATOM 49 C LIG 1 -3.779 4.146 -1.892 0.00 0.00 +0.020 C ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 5 40 TORSDOF 11