REMARK Name = BDB010023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.170 2.440 -0.474 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.061 1.188 0.077 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -1.115 0.609 -0.602 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -1.492 1.578 -1.515 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -2.519 1.459 -2.370 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -3.154 0.281 -2.222 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.860 -0.718 -1.368 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.813 -0.596 -0.530 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -0.703 2.683 -1.434 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 1.252 7.037 1.134 0.00 0.00 +0.044 C ATOM 11 C LIG 1 1.699 5.649 0.783 0.00 0.00 -0.050 A ATOM 12 C LIG 1 0.772 4.697 0.335 0.00 0.00 +0.015 A ATOM 13 C LIG 1 1.178 3.404 -0.025 0.00 0.00 +0.018 A ATOM 14 C LIG 1 2.539 3.084 0.026 0.00 0.00 +0.011 A ATOM 15 C LIG 1 3.472 4.029 0.457 0.00 0.00 +0.001 A ATOM 16 C LIG 1 3.054 5.305 0.834 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 -4.324 0.085 -3.149 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -5.036 -0.902 -3.209 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -4.500 1.177 -3.946 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -3.818 1.859 -3.740 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 -1.475 -1.611 0.351 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -0.471 -1.721 0.432 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -2.147 -2.917 0.301 0.00 0.00 +0.072 C ATOM 24 C LIG 1 -1.835 -3.663 -0.994 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 -3.600 -2.798 0.690 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -4.753 -2.996 -0.268 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -4.481 -4.024 0.794 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 28 ATOM 28 C LIG 1 0.575 0.654 1.276 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 C LIG 1 1.591 -0.440 1.018 0.00 0.00 -0.027 A ATOM 30 C LIG 1 2.018 -1.210 2.110 0.00 0.00 +0.009 A ATOM 31 C LIG 1 2.951 -2.236 1.941 0.00 0.00 +0.046 A ATOM 32 C LIG 1 3.487 -2.515 0.683 0.00 0.00 +0.130 A ATOM 33 C LIG 1 3.079 -1.750 -0.407 0.00 0.00 +0.046 A ATOM 34 C LIG 1 2.143 -0.720 -0.241 0.00 0.00 +0.009 A BRANCH 32 35 ATOM 35 O LIG 1 4.385 -3.543 0.666 0.00 0.00 -0.406 OA BRANCH 35 36 ATOM 36 C LIG 1 4.974 -3.888 -0.576 0.00 0.00 +0.575 C ATOM 37 F LIG 1 4.036 -4.277 -1.466 0.00 0.00 -0.133 F ATOM 38 F LIG 1 5.824 -4.920 -0.381 0.00 0.00 -0.133 F ATOM 39 F LIG 1 5.678 -2.854 -1.084 0.00 0.00 -0.133 F ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 10