REMARK Name = BDB019832 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.737 -0.467 -0.345 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.207 -1.352 -0.875 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -1.558 -0.988 -0.967 0.00 0.00 +0.002 A ATOM 4 C LIG 1 -1.933 0.294 -0.521 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -1.010 1.190 0.047 0.00 0.00 -0.026 A ATOM 6 C LIG 1 0.335 0.788 0.132 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.548 -1.915 -1.538 0.00 0.00 +0.078 A ATOM 8 C LIG 1 -3.699 -2.328 -0.881 0.00 0.00 -0.000 A ATOM 9 C LIG 1 -4.109 -1.937 0.510 0.00 0.00 +0.039 C ATOM 10 C LIG 1 -4.710 -3.120 1.279 0.00 0.00 +0.005 C ATOM 11 C LIG 1 -5.630 -4.034 0.456 0.00 0.00 +0.006 C ATOM 12 C LIG 1 -5.855 -3.566 -0.979 0.00 0.00 +0.056 C ATOM 13 C LIG 1 -4.553 -3.148 -1.609 0.00 0.00 +0.048 A ATOM 14 N LIG 1 -4.293 -3.566 -2.861 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -3.135 -3.143 -3.383 0.00 0.00 +0.222 A ATOM 16 N LIG 1 -2.246 -2.336 -2.788 0.00 0.00 -0.235 NA ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 3.089 0.071 -0.540 0.00 0.00 -0.304 N ATOM 18 H LIG 1 2.795 0.977 -0.871 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 2.154 -0.903 -0.273 0.00 0.00 +0.245 C ATOM 20 O LIG 1 2.425 -2.070 -0.023 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 4.513 -0.198 -0.505 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 7.852 -0.966 3.197 0.00 0.00 +0.047 C ATOM 23 C LIG 1 6.762 -0.133 2.595 0.00 0.00 -0.015 A ATOM 24 C LIG 1 6.371 1.067 3.189 0.00 0.00 +0.126 A ATOM 25 F LIG 1 6.956 1.476 4.323 0.00 0.00 -0.205 F ATOM 26 C LIG 1 5.378 1.860 2.626 0.00 0.00 +0.039 A ATOM 27 C LIG 1 4.763 1.461 1.439 0.00 0.00 +0.008 A ATOM 28 C LIG 1 5.141 0.267 0.801 0.00 0.00 -0.027 A ATOM 29 C LIG 1 6.151 -0.518 1.394 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 5.130 0.392 -1.752 0.00 0.00 +0.014 C ATOM 31 C LIG 1 6.486 1.065 -1.812 0.00 0.00 +0.006 C ATOM 32 C LIG 1 5.236 1.882 -2.004 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -1.405 2.543 0.612 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 N LIG 1 -2.767 2.940 0.322 0.00 0.00 -0.313 N ATOM 35 C LIG 1 -3.902 2.553 1.048 0.00 0.00 +0.204 A ATOM 36 N LIG 1 -3.991 1.784 2.073 0.00 0.00 -0.268 NA ATOM 37 H LIG 1 -3.061 1.462 2.338 0.00 0.00 +0.190 HD ATOM 38 N LIG 1 -4.962 3.168 0.377 0.00 0.00 -0.320 N ATOM 39 C LIG 1 -6.346 2.924 0.698 0.00 0.00 +0.152 C ATOM 40 C LIG 1 -4.490 3.847 -0.735 0.00 0.00 +0.106 A ATOM 41 C LIG 1 -3.157 3.717 -0.766 0.00 0.00 +0.107 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 7