REMARK Name = BDB044403 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.575 -1.878 -0.089 0.00 0.00 +0.108 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.585 -0.993 -0.182 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.024 -0.862 -1.091 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.849 -0.051 0.795 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.223 -0.011 1.852 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.023 0.884 0.471 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 -3.264 0.142 0.707 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -3.498 -0.080 1.666 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -4.224 0.009 -0.272 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -4.021 0.306 -1.449 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.548 -0.619 0.204 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -6.617 -0.054 -0.606 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -6.512 -0.068 -1.612 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -7.431 0.935 -0.143 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -7.466 1.334 1.010 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -8.190 1.379 -1.169 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -9.201 2.398 -0.965 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -8.570 3.730 -0.553 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -10.270 1.936 0.033 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -9.861 2.571 -2.341 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -5.448 -2.142 0.050 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -6.604 -2.887 0.675 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -6.501 -3.397 1.976 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -7.570 -4.085 2.554 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -8.754 -4.265 1.840 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -8.870 -3.757 0.548 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.800 -3.073 -0.032 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -1.949 2.150 1.343 0.00 0.00 +0.067 C BRANCH 28 29 ATOM 29 C LIG 1 -3.006 3.169 0.990 0.00 0.00 -0.045 A ATOM 30 C LIG 1 -2.857 3.989 -0.136 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -3.851 4.906 -0.479 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.003 5.013 0.298 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.160 4.201 1.419 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -4.168 3.284 1.765 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C LIG 1 0.418 -3.131 -0.978 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 -0.613 -4.191 -0.530 0.00 0.00 -0.015 C ATOM 37 C LIG 1 -2.051 -3.680 -0.531 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -0.270 -4.804 0.829 0.00 0.00 +0.007 C ENDBRANCH 35 36 ENDBRANCH 1 35 BRANCH 1 39 ATOM 39 C LIG 1 1.902 -1.099 -0.350 0.00 0.00 +0.213 C BRANCH 39 40 ATOM 40 C LIG 1 2.145 -0.787 -1.841 0.00 0.00 +0.349 C ATOM 41 F LIG 1 2.472 -1.933 -2.508 0.00 0.00 -0.192 F ATOM 42 F LIG 1 0.972 -0.360 -2.401 0.00 0.00 -0.192 F BRANCH 40 45 ATOM 43 N LIG 1 4.503 -0.111 -1.558 0.00 0.00 -0.299 N ATOM 44 H LIG 1 4.636 -1.061 -1.209 0.00 0.00 +0.150 HD ATOM 45 C LIG 1 3.252 0.276 -1.992 0.00 0.00 +0.286 C ATOM 46 O LIG 1 3.039 1.403 -2.440 0.00 0.00 -0.269 OA BRANCH 43 47 ATOM 47 C LIG 1 5.692 0.719 -1.688 0.00 0.00 +0.159 C BRANCH 47 48 ATOM 48 C LIG 1 6.942 -0.169 -1.475 0.00 0.00 +0.234 C ATOM 49 N LIG 1 8.138 0.425 -1.837 0.00 0.00 -0.302 N ATOM 50 H LIG 1 8.046 1.210 -2.469 0.00 0.00 +0.150 HD ATOM 51 O LIG 1 6.853 -1.322 -1.051 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 C LIG 1 9.364 -0.362 -2.030 0.00 0.00 +0.163 C BRANCH 52 53 ATOM 53 C LIG 1 9.217 -1.162 -3.349 0.00 0.00 +0.231 C ATOM 54 O LIG 1 8.329 -0.941 -4.173 0.00 0.00 -0.274 OA ATOM 55 N LIG 1 10.185 -2.074 -3.652 0.00 0.00 -0.328 N ATOM 56 H LIG 1 10.100 -2.547 -4.545 0.00 0.00 +0.145 HD ATOM 57 H LIG 1 11.032 -2.211 -3.120 0.00 0.00 +0.145 HD ENDBRANCH 52 53 BRANCH 52 58 ATOM 58 C LIG 1 9.809 -1.220 -0.830 0.00 0.00 +0.067 C BRANCH 58 59 ATOM 59 C LIG 1 10.077 -0.429 0.431 0.00 0.00 -0.045 A ATOM 60 C LIG 1 11.149 0.473 0.501 0.00 0.00 +0.004 A ATOM 61 C LIG 1 11.396 1.194 1.673 0.00 0.00 +0.000 A ATOM 62 C LIG 1 10.581 1.010 2.787 0.00 0.00 +0.000 A ATOM 63 C LIG 1 9.519 0.110 2.731 0.00 0.00 +0.000 A ATOM 64 C LIG 1 9.267 -0.607 1.559 0.00 0.00 +0.004 A ENDBRANCH 58 59 ENDBRANCH 52 58 ENDBRANCH 49 52 ENDBRANCH 47 48 BRANCH 47 65 ATOM 65 C LIG 1 5.679 1.982 -0.806 0.00 0.00 +0.034 C BRANCH 65 67 ATOM 66 C LIG 1 5.835 0.868 1.495 0.00 0.00 +0.007 C ATOM 67 C LIG 1 5.070 1.845 0.607 0.00 0.00 -0.015 C ATOM 68 C LIG 1 5.030 3.222 1.281 0.00 0.00 +0.007 C ENDBRANCH 65 67 ENDBRANCH 47 65 ENDBRANCH 43 47 ENDBRANCH 40 45 ENDBRANCH 39 40 BRANCH 39 69 ATOM 69 O LIG 1 3.001 -1.847 0.220 0.00 0.00 -0.383 OA ATOM 70 H LIG 1 2.872 -1.851 1.187 0.00 0.00 +0.210 HD ENDBRANCH 39 69 ENDBRANCH 1 39 TORSDOF 25