REMARK Name = BDB004349 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.184 0.939 -0.847 0.00 0.00 +0.031 C ATOM 2 C LIG 1 -0.142 1.691 -0.838 0.00 0.00 +0.042 C ATOM 3 C LIG 1 -1.196 0.611 -1.143 0.00 0.00 +0.073 C ATOM 4 C LIG 1 -2.129 1.027 -2.289 0.00 0.00 +0.054 C ATOM 5 C LIG 1 -3.099 2.113 -1.844 0.00 0.00 +0.108 C ATOM 6 N LIG 1 -3.848 1.675 -0.666 0.00 0.00 -0.327 N ATOM 7 C LIG 1 -3.033 1.287 0.492 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -2.024 0.209 0.087 0.00 0.00 +0.054 C ATOM 9 O LIG 1 -0.459 -0.552 -1.585 0.00 0.00 -0.373 OA ATOM 10 C LIG 1 0.893 -0.161 -1.841 0.00 0.00 +0.165 C ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -5.135 1.149 -0.779 0.00 0.00 +0.065 A ATOM 12 C LIG 1 -6.059 1.209 0.285 0.00 0.00 +0.145 A ATOM 13 F LIG 1 -5.714 1.792 1.444 0.00 0.00 -0.204 F ATOM 14 C LIG 1 -7.372 0.742 0.167 0.00 0.00 +0.044 A ATOM 15 C LIG 1 -7.826 0.184 -1.034 0.00 0.00 -0.036 A ATOM 16 C LIG 1 -6.915 0.089 -2.094 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -5.604 0.571 -1.968 0.00 0.00 +0.026 A BRANCH 15 18 ATOM 18 C LIG 1 -9.267 -0.275 -1.232 0.00 0.00 +0.063 C ATOM 19 C LIG 1 -9.581 -1.667 -0.628 0.00 0.00 +0.068 C ATOM 20 C LIG 1 -11.069 -1.960 -0.872 0.00 0.00 +0.238 C ATOM 21 O LIG 1 -11.974 -0.981 -0.355 0.00 0.00 -0.491 OA ATOM 22 C LIG 1 -11.630 0.327 -0.559 0.00 0.00 +0.128 A ATOM 23 C LIG 1 -12.647 1.255 -0.324 0.00 0.00 +0.091 A ATOM 24 C LIG 1 -12.405 2.609 -0.509 0.00 0.00 +0.120 A ATOM 25 C LIG 1 -11.155 3.055 -0.920 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -10.135 2.127 -1.143 0.00 0.00 +0.011 A ATOM 27 C LIG 1 -10.350 0.750 -0.940 0.00 0.00 +0.003 A BRANCH 19 28 ATOM 28 C LIG 1 -9.153 -1.925 0.814 0.00 0.00 -0.040 A ATOM 29 C LIG 1 -8.048 -2.764 1.061 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -7.630 -3.038 2.366 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.307 -2.483 3.448 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -9.395 -1.642 3.222 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -9.814 -1.365 1.918 0.00 0.00 +0.004 A ENDBRANCH 19 28 BRANCH 24 34 ATOM 34 O LIG 1 -13.434 3.481 -0.291 0.00 0.00 -0.507 OA ATOM 35 H LIG 1 -13.114 4.383 -0.463 0.00 0.00 +0.292 HD ENDBRANCH 24 34 ENDBRANCH 15 18 ENDBRANCH 6 11 BRANCH 1 36 ATOM 36 C LIG 1 2.365 1.856 -1.190 0.00 0.00 +0.090 C BRANCH 36 47 ATOM 37 N LIG 1 10.726 -0.981 1.859 0.00 0.00 -0.281 N ATOM 38 C LIG 1 11.001 -0.875 0.509 0.00 0.00 +0.248 C ATOM 39 O LIG 1 12.077 -0.754 -0.039 0.00 0.00 -0.270 OA ATOM 40 C LIG 1 9.714 -0.899 -0.192 0.00 0.00 +0.045 A ATOM 41 C LIG 1 9.466 -0.909 -1.548 0.00 0.00 +0.015 A ATOM 42 C LIG 1 8.129 -0.931 -1.952 0.00 0.00 +0.027 A ATOM 43 C LIG 1 7.061 -0.923 -1.017 0.00 0.00 +0.073 A ATOM 44 N LIG 1 5.720 -0.896 -1.470 0.00 0.00 -0.318 N ATOM 45 C LIG 1 4.702 -0.869 -0.384 0.00 0.00 +0.125 C ATOM 46 C LIG 1 4.221 0.582 -0.101 0.00 0.00 +0.110 C ATOM 47 N LIG 1 3.699 1.278 -1.290 0.00 0.00 -0.299 NA ATOM 48 C LIG 1 4.034 0.622 -2.560 0.00 0.00 +0.103 C ATOM 49 C LIG 1 5.219 -1.567 0.876 0.00 0.00 +0.252 C ATOM 50 O LIG 1 6.435 -0.991 1.357 0.00 0.00 -0.488 OA ATOM 51 C LIG 1 5.479 0.078 -2.570 0.00 0.00 +0.121 C ATOM 52 C LIG 1 7.379 -0.963 0.363 0.00 0.00 +0.147 A ATOM 53 C LIG 1 8.703 -0.931 0.760 0.00 0.00 +0.025 A ATOM 54 C LIG 1 9.291 -0.928 2.128 0.00 0.00 +0.148 C BRANCH 37 61 ATOM 55 O LIG 1 15.591 0.555 2.533 0.00 0.00 -0.275 OA ATOM 56 C LIG 1 14.436 0.135 2.516 0.00 0.00 +0.219 C ATOM 57 N LIG 1 13.390 0.964 2.815 0.00 0.00 -0.255 N ATOM 58 H LIG 1 13.633 1.928 2.993 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 12.100 0.620 3.114 0.00 0.00 +0.240 C ATOM 60 O LIG 1 11.296 1.478 3.485 0.00 0.00 -0.273 OA ATOM 61 C LIG 1 11.699 -0.846 2.940 0.00 0.00 +0.163 C ATOM 62 C LIG 1 12.883 -1.815 2.888 0.00 0.00 +0.041 C ATOM 63 C LIG 1 14.107 -1.290 2.162 0.00 0.00 +0.098 C ENDBRANCH 37 61 ENDBRANCH 36 47 ENDBRANCH 1 36 TORSDOF 7