REMARK Name = BDB062253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.830 2.885 -0.285 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.463 3.080 -0.096 0.00 0.00 +0.049 A ATOM 3 C LIG 1 0.462 2.409 -0.894 0.00 0.00 +0.049 A ATOM 4 C LIG 1 0.038 1.531 -1.889 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -1.328 1.351 -2.093 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -2.264 2.026 -1.294 0.00 0.00 +0.049 A ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 1.054 0.915 -2.561 0.00 0.00 -0.490 OA BRANCH 7 8 ATOM 8 C LIG 1 0.713 0.048 -3.648 0.00 0.00 +0.247 C BRANCH 8 9 ATOM 9 C LIG 1 1.992 -0.669 -4.082 0.00 0.00 +0.145 C BRANCH 9 10 ATOM 10 N LIG 1 2.424 -1.632 -3.081 0.00 0.00 -0.312 N ATOM 11 H LIG 1 2.204 -1.417 -2.113 0.00 0.00 +0.149 HD ATOM 12 C LIG 1 3.465 -2.502 -3.320 0.00 0.00 +0.213 C ATOM 13 O LIG 1 4.010 -2.620 -4.413 0.00 0.00 -0.276 OA BRANCH 12 14 ATOM 14 C LIG 1 3.770 -3.394 -2.131 0.00 0.00 +0.102 C BRANCH 14 15 ATOM 15 C LIG 1 5.180 -3.974 -2.186 0.00 0.00 +0.064 C BRANCH 15 16 ATOM 16 C LIG 1 6.239 -2.967 -1.802 0.00 0.00 +0.044 A ATOM 17 N LIG 1 6.053 -2.303 -0.636 0.00 0.00 -0.237 NA ATOM 18 C LIG 1 7.005 -1.451 -0.212 0.00 0.00 +0.124 A ATOM 19 C LIG 1 8.201 -1.251 -0.920 0.00 0.00 +0.027 A ATOM 20 C LIG 1 8.372 -1.937 -2.126 0.00 0.00 +0.014 A ATOM 21 C LIG 1 7.380 -2.805 -2.576 0.00 0.00 +0.024 A BRANCH 19 22 ATOM 22 C LIG 1 9.284 -0.380 -0.424 0.00 0.00 +0.048 A ATOM 23 C LIG 1 9.606 0.899 -0.941 0.00 0.00 +0.173 A ATOM 24 N LIG 1 10.652 1.571 -0.351 0.00 0.00 -0.253 N ATOM 25 C LIG 1 10.749 2.754 -1.017 0.00 0.00 +0.232 A ATOM 26 N LIG 1 9.828 2.812 -1.953 0.00 0.00 -0.137 NA ATOM 27 C LIG 1 11.395 1.046 0.721 0.00 0.00 +0.203 A ATOM 28 N LIG 1 11.082 -0.133 1.190 0.00 0.00 -0.223 NA ATOM 29 N LIG 1 9.108 1.639 -1.907 0.00 0.00 -0.129 NA ATOM 30 C LIG 1 10.043 -0.822 0.601 0.00 0.00 +0.126 A BRANCH 27 31 ATOM 31 N LIG 1 12.431 1.782 1.244 0.00 0.00 -0.310 N ATOM 32 H LIG 1 12.622 2.726 0.929 0.00 0.00 +0.149 HD BRANCH 31 33 ATOM 33 C LIG 1 13.164 1.390 2.434 0.00 0.00 +0.143 C BRANCH 33 34 ATOM 34 C LIG 1 14.637 1.431 2.153 0.00 0.00 +0.012 A ATOM 35 C LIG 1 15.283 0.443 1.418 0.00 0.00 +0.005 A ATOM 36 C LIG 1 14.754 -0.811 0.821 0.00 0.00 +0.080 C ATOM 37 C LIG 1 15.946 -1.172 -0.067 0.00 0.00 +0.234 C ATOM 38 O LIG 1 17.140 -0.564 0.479 0.00 0.00 -0.491 OA ATOM 39 C LIG 1 16.655 0.493 1.204 0.00 0.00 +0.124 A ATOM 40 C LIG 1 17.441 1.515 1.696 0.00 0.00 +0.049 A ATOM 41 C LIG 1 16.810 2.529 2.417 0.00 0.00 +0.042 A ATOM 42 C LIG 1 15.428 2.482 2.635 0.00 0.00 +0.129 A ATOM 43 F LIG 1 14.858 3.478 3.330 0.00 0.00 -0.205 F ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 27 31 ENDBRANCH 19 22 BRANCH 18 44 ATOM 44 N LIG 1 6.713 -0.746 0.967 0.00 0.00 -0.343 N ATOM 45 H LIG 1 6.673 0.247 0.746 0.00 0.00 +0.144 HD ATOM 46 H LIG 1 7.446 -0.890 1.654 0.00 0.00 +0.144 HD ENDBRANCH 18 44 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 47 ATOM 47 O LIG 1 -2.615 3.556 0.606 0.00 0.00 -0.483 OA BRANCH 47 48 ATOM 48 C LIG 1 -4.029 3.473 0.519 0.00 0.00 +0.324 C BRANCH 48 51 ATOM 49 N LIG 1 -3.939 1.280 1.619 0.00 0.00 -0.301 N ATOM 50 H LIG 1 -3.050 1.226 1.135 0.00 0.00 +0.150 HD ATOM 51 C LIG 1 -4.670 2.423 1.441 0.00 0.00 +0.251 C ATOM 52 O LIG 1 -5.772 2.606 1.943 0.00 0.00 -0.272 OA BRANCH 49 53 ATOM 53 C LIG 1 -4.353 0.064 2.325 0.00 0.00 +0.165 C BRANCH 53 56 ATOM 54 C LIG 1 -7.565 -1.527 0.732 0.00 0.00 +0.164 C ATOM 55 N LIG 1 -6.726 -0.736 1.633 0.00 0.00 -0.286 N ATOM 56 C LIG 1 -5.367 -0.777 1.484 0.00 0.00 +0.237 C ATOM 57 O LIG 1 -4.900 -1.487 0.575 0.00 0.00 -0.274 OA ATOM 58 C LIG 1 -7.556 0.013 2.567 0.00 0.00 +0.140 C ATOM 59 C LIG 1 -9.003 -0.280 2.160 0.00 0.00 +0.134 C ATOM 60 C LIG 1 -8.902 -1.629 1.456 0.00 0.00 +0.065 C BRANCH 54 63 ATOM 61 N LIG 1 -8.403 -1.678 -1.565 0.00 0.00 -0.310 N ATOM 62 H LIG 1 -8.667 -2.612 -1.287 0.00 0.00 +0.149 HD ATOM 63 C LIG 1 -7.782 -0.855 -0.644 0.00 0.00 +0.234 C ATOM 64 O LIG 1 -7.516 0.320 -0.881 0.00 0.00 -0.274 OA BRANCH 61 65 ATOM 65 C LIG 1 -9.040 -1.140 -2.746 0.00 0.00 +0.139 C BRANCH 65 69 ATOM 66 C LIG 1 -13.136 -0.310 -1.648 0.00 0.00 -0.010 A ATOM 67 C LIG 1 -12.805 -1.518 -2.274 0.00 0.00 +0.009 A ATOM 68 C LIG 1 -11.491 -1.775 -2.662 0.00 0.00 +0.006 A ATOM 69 C LIG 1 -10.485 -0.823 -2.436 0.00 0.00 -0.030 A ATOM 70 C LIG 1 -10.823 0.392 -1.825 0.00 0.00 +0.006 A ATOM 71 C LIG 1 -12.139 0.648 -1.437 0.00 0.00 +0.009 A BRANCH 66 74 ATOM 72 C LIG 1 -15.717 0.502 -3.406 0.00 0.00 +0.067 C ATOM 73 C LIG 1 -15.634 0.292 -1.937 0.00 0.00 +0.053 A ATOM 74 C LIG 1 -14.506 -0.060 -1.213 0.00 0.00 +0.042 A ATOM 75 S LIG 1 -14.906 -0.214 0.452 0.00 0.00 -0.075 S ATOM 76 C LIG 1 -16.529 0.199 0.081 0.00 0.00 +0.156 A ATOM 77 N LIG 1 -16.791 0.450 -1.181 0.00 0.00 -0.252 NA ENDBRANCH 66 74 ENDBRANCH 65 69 ENDBRANCH 61 65 ENDBRANCH 54 63 BRANCH 59 78 ATOM 78 O LIG 1 -9.858 -0.385 3.292 0.00 0.00 -0.390 OA ATOM 79 H LIG 1 -10.755 -0.574 2.958 0.00 0.00 +0.210 HD ENDBRANCH 59 78 ENDBRANCH 53 56 BRANCH 53 80 ATOM 80 C LIG 1 -4.288 0.094 3.887 0.00 0.00 -0.011 C ATOM 81 C LIG 1 -5.072 1.226 4.577 0.00 0.00 +0.013 C ATOM 82 C LIG 1 -4.702 -1.271 4.478 0.00 0.00 +0.013 C ATOM 83 C LIG 1 -2.800 0.311 4.297 0.00 0.00 +0.013 C ENDBRANCH 53 80 ENDBRANCH 49 53 ENDBRANCH 48 51 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 23