REMARK Name = BDB033144 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.552 -1.209 0.287 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -0.187 -1.509 0.679 0.00 0.00 +0.115 C ATOM 3 C LIG 1 0.096 -1.882 -0.792 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.886 -3.175 -1.004 0.00 0.00 +0.025 C ATOM 5 C LIG 1 2.372 -2.924 -0.742 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.865 -1.847 -1.600 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 2.155 -0.583 -1.398 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.658 -0.759 -1.672 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.429 -2.069 -0.876 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.143 -0.334 1.913 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -2.591 -1.416 1.236 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.993 -2.684 1.482 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.924 -2.855 2.433 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.491 -1.890 3.164 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.074 -0.639 2.887 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -2.764 0.973 1.771 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -4.251 1.868 0.023 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -2.980 1.563 0.544 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -1.831 2.008 -0.124 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -1.940 2.729 -1.312 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -3.199 3.050 -1.800 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -3.307 3.783 -2.916 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.351 2.652 -1.133 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.542 0.851 0.206 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -5.488 1.588 0.772 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -5.540 2.092 1.895 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -7.789 0.040 2.223 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -7.840 0.852 0.928 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -8.403 2.259 1.157 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -6.494 -0.031 -0.993 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -5.252 -0.907 -1.121 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -6.822 0.695 -2.296 0.00 0.00 +0.028 C ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 33 ATOM 33 C LIG 1 4.329 -1.711 -1.634 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 5.113 -0.977 -0.511 0.00 0.00 +0.132 C ATOM 35 O LIG 1 4.874 0.440 -0.579 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 4.912 1.135 0.678 0.00 0.00 +0.180 C ATOM 37 C LIG 1 6.042 0.633 1.589 0.00 0.00 +0.102 C ATOM 38 C LIG 1 5.882 -0.867 1.875 0.00 0.00 +0.025 C ATOM 39 C LIG 1 4.924 -1.546 0.892 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 N LIG 1 7.356 0.837 0.894 0.00 0.00 -0.189 NA ATOM 41 H LIG 1 7.210 0.873 -0.119 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 S LIG 1 8.210 2.215 1.388 0.00 0.00 +0.033 S ATOM 43 O LIG 1 8.442 2.094 2.809 0.00 0.00 -0.158 OA ATOM 44 O LIG 1 7.500 3.345 0.832 0.00 0.00 -0.158 OA BRANCH 42 45 ATOM 45 C LIG 1 9.845 2.211 0.611 0.00 0.00 +0.148 C ATOM 46 C LIG 1 9.858 1.867 -0.853 0.00 0.00 +0.029 C ATOM 47 C LIG 1 10.348 0.867 0.159 0.00 0.00 +0.029 C ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 11