REMARK Name = BDB017483 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.343 0.789 -2.239 0.00 0.00 +0.123 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.461 1.314 -0.097 0.00 0.00 +0.225 C ATOM 3 N LIG 1 2.181 0.419 -1.110 0.00 0.00 -0.313 N ATOM 4 H LIG 1 2.590 -0.507 -1.098 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 2.052 2.474 -0.121 0.00 0.00 -0.275 OA BRANCH 2 13 ATOM 6 C LIG 1 6.863 -0.579 0.210 0.00 0.00 +0.234 C ATOM 7 N LIG 1 5.539 -0.309 0.564 0.00 0.00 -0.269 N ATOM 8 C LIG 1 4.604 -1.254 1.030 0.00 0.00 +0.041 A ATOM 9 C LIG 1 3.373 -0.647 1.285 0.00 0.00 -0.010 A ATOM 10 C LIG 1 2.293 -1.386 1.752 0.00 0.00 +0.007 A ATOM 11 C LIG 1 2.448 -2.761 1.938 0.00 0.00 +0.004 A ATOM 12 C LIG 1 3.685 -3.385 1.685 0.00 0.00 -0.041 A ATOM 13 C LIG 1 3.417 0.835 1.001 0.00 0.00 +0.087 C ATOM 14 C LIG 1 3.198 1.639 2.290 0.00 0.00 +0.027 C ATOM 15 C LIG 1 4.772 -2.615 1.231 0.00 0.00 +0.027 A ATOM 16 C LIG 1 4.863 1.003 0.480 0.00 0.00 +0.134 C ATOM 17 O LIG 1 7.376 -1.696 0.326 0.00 0.00 -0.274 OA BRANCH 12 18 ATOM 18 C LIG 1 3.845 -4.876 1.882 0.00 0.00 +0.070 C BRANCH 18 19 ATOM 19 C LIG 1 3.872 -5.650 0.584 0.00 0.00 -0.043 A ATOM 20 C LIG 1 2.675 -6.003 -0.059 0.00 0.00 +0.007 A ATOM 21 C LIG 1 2.703 -6.698 -1.270 0.00 0.00 +0.038 A ATOM 22 C LIG 1 3.925 -7.033 -1.842 0.00 0.00 +0.123 A ATOM 23 F LIG 1 3.949 -7.693 -3.007 0.00 0.00 -0.205 F ATOM 24 C LIG 1 5.121 -6.687 -1.227 0.00 0.00 +0.038 A ATOM 25 C LIG 1 5.095 -5.997 -0.012 0.00 0.00 +0.007 A ENDBRANCH 18 19 ENDBRANCH 12 18 BRANCH 6 26 ATOM 26 C LIG 1 7.650 0.611 -0.406 0.00 0.00 +0.181 C BRANCH 26 33 ATOM 27 C LIG 1 9.720 0.438 -3.275 0.00 0.00 +0.025 C ATOM 28 C LIG 1 10.636 0.144 -2.084 0.00 0.00 +0.065 C ATOM 29 N LIG 1 11.439 1.350 -1.832 0.00 0.00 -0.311 NA ATOM 30 H LIG 1 12.430 1.132 -1.922 0.00 0.00 +0.122 HD ATOM 31 C LIG 1 11.202 1.904 -0.487 0.00 0.00 +0.101 C ATOM 32 C LIG 1 9.699 1.942 -0.098 0.00 0.00 +0.085 C ATOM 33 N LIG 1 9.086 0.582 -0.058 0.00 0.00 -0.287 NA ATOM 34 C LIG 1 9.852 -0.397 -0.855 0.00 0.00 +0.103 C BRANCH 32 35 ATOM 35 C LIG 1 9.531 2.615 1.303 0.00 0.00 +0.105 C BRANCH 35 36 ATOM 36 N LIG 1 10.036 3.990 1.419 0.00 0.00 -0.294 NA ATOM 37 C LIG 1 10.218 4.503 2.804 0.00 0.00 +0.079 C ATOM 38 C LIG 1 9.382 3.822 3.901 0.00 0.00 +0.026 C ATOM 39 C LIG 1 9.994 6.038 2.916 0.00 0.00 +0.178 C ATOM 40 O LIG 1 10.595 6.750 1.837 0.00 0.00 -0.377 OA ATOM 41 C LIG 1 10.114 6.311 0.562 0.00 0.00 +0.175 C ATOM 42 C LIG 1 9.348 4.973 0.578 0.00 0.00 +0.113 C ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 26 33 ENDBRANCH 6 26 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 43 ATOM 43 C LIG 1 0.606 -0.406 -2.861 0.00 0.00 +0.123 C BRANCH 43 44 ATOM 44 N LIG 1 -0.243 -1.140 -1.935 0.00 0.00 -0.313 N ATOM 45 H LIG 1 -0.177 -2.148 -1.950 0.00 0.00 +0.149 HD ATOM 46 C LIG 1 -1.350 -0.545 -1.352 0.00 0.00 +0.225 C ATOM 47 O LIG 1 -1.632 0.632 -1.571 0.00 0.00 -0.275 OA BRANCH 46 48 ATOM 48 C LIG 1 -2.230 -1.462 -0.482 0.00 0.00 +0.087 C ATOM 49 C LIG 1 -3.154 -0.665 0.420 0.00 0.00 -0.010 A ATOM 50 C LIG 1 -4.470 -0.701 -0.053 0.00 0.00 +0.041 A ATOM 51 C LIG 1 -5.482 -0.116 0.681 0.00 0.00 +0.027 A ATOM 52 C LIG 1 -5.182 0.536 1.890 0.00 0.00 -0.041 A ATOM 53 C LIG 1 -3.846 0.608 2.328 0.00 0.00 +0.004 A ATOM 54 N LIG 1 -4.542 -1.474 -1.219 0.00 0.00 -0.269 N ATOM 55 C LIG 1 -5.592 -1.765 -2.064 0.00 0.00 +0.234 C ATOM 56 O LIG 1 -5.572 -2.813 -2.722 0.00 0.00 -0.274 OA ATOM 57 C LIG 1 -2.823 0.012 1.590 0.00 0.00 +0.007 A ATOM 58 C LIG 1 -3.260 -2.176 -1.381 0.00 0.00 +0.134 C ATOM 59 C LIG 1 -1.424 -2.469 0.347 0.00 0.00 +0.027 C BRANCH 55 60 ATOM 60 C LIG 1 -6.704 -0.732 -2.311 0.00 0.00 +0.181 C BRANCH 60 61 ATOM 61 N LIG 1 -7.920 -0.829 -1.461 0.00 0.00 -0.287 NA ATOM 62 C LIG 1 -9.111 -0.197 -2.123 0.00 0.00 +0.085 C ATOM 63 C LIG 1 -9.749 -1.081 -3.265 0.00 0.00 +0.101 C ATOM 64 N LIG 1 -9.140 -2.388 -3.502 0.00 0.00 -0.311 NA ATOM 65 H LIG 1 -9.693 -2.957 -4.136 0.00 0.00 +0.122 HD ATOM 66 C LIG 1 -8.790 -3.115 -2.279 0.00 0.00 +0.065 C ATOM 67 C LIG 1 -9.945 -4.012 -1.833 0.00 0.00 +0.025 C ATOM 68 C LIG 1 -8.302 -2.215 -1.109 0.00 0.00 +0.103 C BRANCH 62 69 ATOM 69 C LIG 1 -8.962 1.270 -2.671 0.00 0.00 +0.105 C BRANCH 69 70 ATOM 70 N LIG 1 -8.915 2.406 -1.745 0.00 0.00 -0.294 NA ATOM 71 C LIG 1 -10.156 2.648 -0.984 0.00 0.00 +0.079 C ATOM 72 C LIG 1 -10.817 3.917 -1.537 0.00 0.00 +0.026 C ATOM 73 C LIG 1 -9.917 2.781 0.543 0.00 0.00 +0.178 C ATOM 74 O LIG 1 -8.885 3.705 0.908 0.00 0.00 -0.377 OA ATOM 75 C LIG 1 -7.781 3.721 -0.007 0.00 0.00 +0.175 C ATOM 76 C LIG 1 -7.713 2.483 -0.913 0.00 0.00 +0.113 C ENDBRANCH 69 70 ENDBRANCH 62 69 ENDBRANCH 60 61 ENDBRANCH 55 60 BRANCH 52 77 ATOM 77 C LIG 1 -6.300 1.113 2.727 0.00 0.00 +0.070 C BRANCH 77 78 ATOM 78 C LIG 1 -7.129 0.064 3.434 0.00 0.00 -0.043 A ATOM 79 C LIG 1 -8.276 -0.461 2.816 0.00 0.00 +0.007 A ATOM 80 C LIG 1 -9.038 -1.443 3.446 0.00 0.00 +0.038 A ATOM 81 C LIG 1 -8.652 -1.908 4.696 0.00 0.00 +0.123 A ATOM 82 F LIG 1 -9.382 -2.857 5.299 0.00 0.00 -0.205 F ATOM 83 C LIG 1 -7.516 -1.409 5.326 0.00 0.00 +0.038 A ATOM 84 C LIG 1 -6.751 -0.423 4.696 0.00 0.00 +0.007 A ENDBRANCH 77 78 ENDBRANCH 52 77 ENDBRANCH 46 48 ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 17