REMARK Name = BDB001911 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.290 -0.828 -3.049 0.00 0.00 -0.279 N ATOM 2 C LIG 1 -0.948 -1.213 -2.532 0.00 0.00 +0.303 C ATOM 3 N LIG 1 -0.860 -1.760 -1.282 0.00 0.00 -0.299 N ATOM 4 H LIG 1 -0.064 -1.434 -0.739 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.008 -1.102 -3.135 0.00 0.00 -0.253 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -2.056 -2.164 -0.571 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 C LIG 1 -2.630 -3.479 -1.108 0.00 0.00 +0.054 C BRANCH 7 8 ATOM 8 C LIG 1 -3.916 -3.845 -0.410 0.00 0.00 -0.046 A ATOM 9 C LIG 1 -5.140 -3.344 -0.879 0.00 0.00 +0.005 A ATOM 10 C LIG 1 -6.334 -3.668 -0.233 0.00 0.00 +0.015 A ATOM 11 C LIG 1 -6.308 -4.489 0.893 0.00 0.00 +0.018 A ATOM 12 BR LIG 1 -7.921 -4.922 1.777 0.00 0.00 -0.050 Br ATOM 13 C LIG 1 -5.101 -4.985 1.378 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -3.907 -4.661 0.727 0.00 0.00 +0.005 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 3 6 BRANCH 1 15 ATOM 15 C LIG 1 1.233 -1.947 -3.388 0.00 0.00 +0.095 C BRANCH 15 16 ATOM 16 C LIG 1 0.543 -2.989 -4.321 0.00 0.00 +0.035 C BRANCH 16 17 ATOM 17 C LIG 1 1.444 -4.098 -4.868 0.00 0.00 +0.122 C BRANCH 17 18 ATOM 18 C LIG 1 2.713 -3.585 -5.483 0.00 0.00 +0.305 C ATOM 19 O LIG 1 3.838 -3.801 -5.065 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 2.505 -2.809 -6.560 0.00 0.00 -0.481 OA ATOM 21 H LIG 1 3.410 -2.556 -6.856 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 BRANCH 15 22 ATOM 22 C LIG 1 1.923 -2.647 -2.177 0.00 0.00 +0.131 C BRANCH 22 23 ATOM 23 N LIG 1 2.862 -1.798 -1.427 0.00 0.00 -0.283 N ATOM 24 C LIG 1 2.681 -1.323 -0.151 0.00 0.00 +0.302 C ATOM 25 N LIG 1 1.578 -1.724 0.542 0.00 0.00 -0.299 N ATOM 26 H LIG 1 1.471 -1.055 1.298 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 3.449 -0.535 0.393 0.00 0.00 -0.253 OA BRANCH 23 28 ATOM 28 C LIG 1 4.067 -1.349 -2.141 0.00 0.00 +0.118 C BRANCH 28 29 ATOM 29 C LIG 1 5.342 -2.006 -1.628 0.00 0.00 +0.114 C BRANCH 29 30 ATOM 30 C LIG 1 6.524 -1.536 -2.441 0.00 0.00 +0.212 C ATOM 31 O LIG 1 6.445 -0.992 -3.537 0.00 0.00 -0.276 OA ATOM 32 N LIG 1 7.739 -1.815 -1.883 0.00 0.00 -0.329 N ATOM 33 H LIG 1 8.536 -1.424 -2.370 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 7.822 -1.895 -0.879 0.00 0.00 +0.145 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 23 28 BRANCH 25 35 ATOM 35 C LIG 1 1.506 -3.083 1.073 0.00 0.00 +0.106 C BRANCH 35 36 ATOM 36 C LIG 1 2.302 -3.242 2.369 0.00 0.00 +0.023 C BRANCH 36 37 ATOM 37 C LIG 1 2.325 -4.688 2.869 0.00 0.00 +0.036 C BRANCH 37 38 ATOM 38 C LIG 1 0.970 -5.242 3.229 0.00 0.00 -0.047 A ATOM 39 C LIG 1 0.279 -4.759 4.349 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -0.959 -5.298 4.704 0.00 0.00 +0.015 A ATOM 41 C LIG 1 -1.514 -6.322 3.939 0.00 0.00 +0.018 A ATOM 42 BR LIG 1 -3.175 -7.078 4.440 0.00 0.00 -0.050 Br ATOM 43 C LIG 1 -0.847 -6.806 2.819 0.00 0.00 +0.015 A ATOM 44 C LIG 1 0.391 -6.263 2.463 0.00 0.00 +0.005 A ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 22 23 ENDBRANCH 15 22 ENDBRANCH 1 15 BRANCH 1 45 ATOM 45 C LIG 1 0.229 0.231 -4.081 0.00 0.00 +0.132 C BRANCH 45 46 ATOM 46 C LIG 1 -0.655 1.485 -3.785 0.00 0.00 +0.095 C BRANCH 46 47 ATOM 47 N LIG 1 -0.408 2.241 -2.531 0.00 0.00 -0.279 N ATOM 48 C LIG 1 -1.498 2.994 -2.083 0.00 0.00 +0.303 C ATOM 49 N LIG 1 -1.193 4.001 -1.211 0.00 0.00 -0.299 N ATOM 50 H LIG 1 -0.378 4.545 -1.463 0.00 0.00 +0.150 HD ATOM 51 O LIG 1 -2.658 2.763 -2.414 0.00 0.00 -0.253 OA BRANCH 49 52 ATOM 52 C LIG 1 -2.239 4.737 -0.527 0.00 0.00 +0.106 C BRANCH 52 53 ATOM 53 C LIG 1 -1.753 5.173 0.854 0.00 0.00 +0.019 C BRANCH 53 54 ATOM 54 C LIG 1 -2.871 5.851 1.655 0.00 0.00 +0.005 C BRANCH 54 55 ATOM 55 C LIG 1 -2.513 6.226 3.109 0.00 0.00 -0.011 C ATOM 56 C LIG 1 -1.305 7.173 3.210 0.00 0.00 +0.003 C ATOM 57 C LIG 1 -0.047 6.471 3.713 0.00 0.00 +0.000 C ATOM 58 C LIG 1 -0.258 5.829 5.086 0.00 0.00 +0.000 C ATOM 59 C LIG 1 -1.685 5.327 5.316 0.00 0.00 +0.000 C ATOM 60 C LIG 1 -2.380 4.980 4.005 0.00 0.00 +0.003 C ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 49 52 BRANCH 47 61 ATOM 61 C LIG 1 0.987 2.450 -2.086 0.00 0.00 +0.132 C BRANCH 61 62 ATOM 62 C LIG 1 1.230 2.517 -0.549 0.00 0.00 +0.091 C BRANCH 62 64 ATOM 63 C LIG 1 0.214 1.611 1.497 0.00 0.00 +0.213 C ATOM 64 N LIG 1 0.429 1.497 0.133 0.00 0.00 -0.311 N ATOM 65 H LIG 1 -0.388 1.208 -0.401 0.00 0.00 +0.149 HD ATOM 66 O LIG 1 0.861 2.350 2.232 0.00 0.00 -0.276 OA BRANCH 63 67 ATOM 67 C LIG 1 -0.949 0.772 1.992 0.00 0.00 +0.096 C BRANCH 67 68 ATOM 68 C LIG 1 -0.754 0.344 3.448 0.00 0.00 +0.012 C BRANCH 68 70 ATOM 69 C LIG 1 -3.180 0.456 4.218 0.00 0.00 +0.007 C ATOM 70 C LIG 1 -1.954 -0.440 4.008 0.00 0.00 -0.017 C ATOM 71 C LIG 1 -1.575 -1.093 5.338 0.00 0.00 +0.007 C ENDBRANCH 68 70 ENDBRANCH 67 68 ENDBRANCH 63 67 ENDBRANCH 62 64 BRANCH 62 72 ATOM 72 C LIG 1 2.740 2.423 -0.221 0.00 0.00 +0.035 C BRANCH 72 73 ATOM 73 C LIG 1 3.438 3.787 -0.177 0.00 0.00 +0.122 C BRANCH 73 74 ATOM 74 C LIG 1 3.314 4.548 -1.466 0.00 0.00 +0.305 C ATOM 75 O LIG 1 2.532 5.466 -1.671 0.00 0.00 -0.251 OA BRANCH 74 76 ATOM 76 O LIG 1 4.084 4.036 -2.445 0.00 0.00 -0.481 OA ATOM 77 H LIG 1 3.840 4.505 -3.291 0.00 0.00 +0.295 HD ENDBRANCH 74 76 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 62 72 ENDBRANCH 61 62 ENDBRANCH 47 61 ENDBRANCH 46 47 BRANCH 46 78 ATOM 78 C LIG 1 -0.754 2.415 -5.033 0.00 0.00 +0.024 C BRANCH 78 79 ATOM 79 C LIG 1 0.256 3.550 -5.210 0.00 0.00 +0.003 C BRANCH 79 80 ATOM 80 C LIG 1 1.686 3.126 -5.565 0.00 0.00 +0.015 C BRANCH 80 81 ATOM 81 C LIG 1 2.589 4.334 -5.871 0.00 0.00 +0.077 C BRANCH 81 82 ATOM 82 N LIG 1 2.936 5.090 -4.663 0.00 0.00 -0.330 NA ATOM 83 H LIG 1 2.080 5.252 -4.119 0.00 0.00 +0.118 HD ATOM 84 H LIG 1 3.169 6.046 -4.965 0.00 0.00 +0.118 HD ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 46 78 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 39