REMARK Name = BDB057761 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.853 -3.247 -0.868 0.00 0.00 -0.060 C ATOM 2 C LIG 1 -0.230 -2.729 -0.833 0.00 0.00 -0.012 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -1.625 -2.074 -0.793 0.00 0.00 -0.012 C ATOM 4 C LIG 1 -2.709 -1.560 -0.764 0.00 0.00 -0.060 C BRANCH 4 5 ATOM 5 C LIG 1 -4.045 -0.956 -0.727 0.00 0.00 +0.249 C BRANCH 5 6 ATOM 6 O LIG 1 -4.037 0.358 -0.156 0.00 0.00 -0.362 OA BRANCH 6 7 ATOM 7 C LIG 1 -3.427 1.351 -1.010 0.00 0.00 +0.148 C ATOM 8 C LIG 1 -4.191 2.705 -0.924 0.00 0.00 +0.133 C ATOM 9 C LIG 1 -3.510 3.381 0.232 0.00 0.00 -0.021 A ATOM 10 C LIG 1 -2.262 2.800 0.469 0.00 0.00 -0.040 A ATOM 11 C LIG 1 -1.411 3.303 1.440 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -1.832 4.409 2.178 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -3.083 4.998 1.940 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -3.930 4.484 0.960 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -2.007 1.669 -0.487 0.00 0.00 +0.069 C BRANCH 8 16 ATOM 16 N LIG 1 -5.618 2.586 -0.745 0.00 0.00 -0.304 N ATOM 17 H LIG 1 -5.965 2.337 0.172 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 -6.493 2.709 -1.800 0.00 0.00 +0.235 C ATOM 19 O LIG 1 -6.101 2.849 -2.958 0.00 0.00 -0.274 OA BRANCH 18 20 ATOM 20 C LIG 1 -7.980 2.899 -1.413 0.00 0.00 +0.179 C ATOM 21 C LIG 1 -8.251 4.364 -1.072 0.00 0.00 +0.045 C ATOM 22 C LIG 1 -7.797 5.499 -1.960 0.00 0.00 +0.021 C ATOM 23 C LIG 1 -9.250 5.133 -1.916 0.00 0.00 +0.021 C ATOM 24 S LIG 1 -8.314 4.569 0.666 0.00 0.00 -0.133 S ATOM 25 C LIG 1 -8.808 2.852 0.926 0.00 0.00 +0.178 C ATOM 26 N LIG 1 -8.373 2.093 -0.234 0.00 0.00 -0.278 N ATOM 27 C LIG 1 -8.726 0.772 -0.451 0.00 0.00 +0.237 C ATOM 28 O LIG 1 -8.529 0.231 -1.545 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 -9.368 -0.039 0.708 0.00 0.00 +0.162 C BRANCH 29 30 ATOM 30 C LIG 1 -8.324 -0.931 1.422 0.00 0.00 +0.018 C ATOM 31 C LIG 1 -7.681 -1.992 0.505 0.00 0.00 +0.006 C ATOM 32 C LIG 1 -6.987 -3.080 1.316 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -7.976 -3.848 2.191 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -9.217 -3.041 2.567 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -8.905 -1.557 2.712 0.00 0.00 +0.006 C ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 N LIG 1 -10.473 -0.799 0.129 0.00 0.00 -0.302 N ATOM 37 H LIG 1 -10.219 -1.447 -0.610 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -11.709 -0.191 -0.012 0.00 0.00 +0.230 C ATOM 39 O LIG 1 -11.974 0.895 0.498 0.00 0.00 -0.274 OA BRANCH 38 40 ATOM 40 C LIG 1 -12.708 -0.984 -0.888 0.00 0.00 +0.137 C ATOM 41 C LIG 1 -12.396 -0.724 -2.360 0.00 0.00 +0.034 C BRANCH 40 42 ATOM 42 N LIG 1 -14.097 -0.561 -0.609 0.00 0.00 -0.309 NA ATOM 43 H LIG 1 -14.096 0.461 -0.541 0.00 0.00 +0.122 HD ATOM 44 C LIG 1 -14.588 -1.103 0.654 0.00 0.00 +0.101 C ENDBRANCH 40 42 ENDBRANCH 38 40 ENDBRANCH 29 36 ENDBRANCH 27 29 ENDBRANCH 18 20 ENDBRANCH 8 16 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 3 BRANCH 1 45 ATOM 45 C LIG 1 2.167 -3.898 -0.915 0.00 0.00 +0.249 C BRANCH 45 46 ATOM 46 O LIG 1 3.200 -3.001 -0.492 0.00 0.00 -0.362 OA BRANCH 46 48 ATOM 47 C LIG 1 4.449 -0.919 -0.867 0.00 0.00 +0.133 C ATOM 48 C LIG 1 3.601 -2.065 -1.508 0.00 0.00 +0.148 C ATOM 49 C LIG 1 4.513 -2.724 -2.568 0.00 0.00 +0.069 C ATOM 50 C LIG 1 5.418 -1.599 -2.950 0.00 0.00 -0.040 A ATOM 51 C LIG 1 6.249 -1.517 -4.054 0.00 0.00 +0.004 A ATOM 52 C LIG 1 7.021 -0.367 -4.218 0.00 0.00 +0.000 A ATOM 53 C LIG 1 6.951 0.679 -3.285 0.00 0.00 +0.000 A ATOM 54 C LIG 1 6.121 0.583 -2.168 0.00 0.00 +0.006 A ATOM 55 C LIG 1 5.367 -0.569 -2.005 0.00 0.00 -0.021 A BRANCH 47 57 ATOM 56 C LIG 1 5.758 -0.560 1.214 0.00 0.00 +0.235 C ATOM 57 N LIG 1 5.202 -1.406 0.279 0.00 0.00 -0.304 N ATOM 58 H LIG 1 4.953 -2.344 0.566 0.00 0.00 +0.149 HD ATOM 59 O LIG 1 5.731 0.663 1.096 0.00 0.00 -0.274 OA BRANCH 56 62 ATOM 60 C LIG 1 8.738 -0.056 2.373 0.00 0.00 +0.237 C ATOM 61 N LIG 1 7.520 -0.405 2.941 0.00 0.00 -0.278 N ATOM 62 C LIG 1 6.502 -1.294 2.362 0.00 0.00 +0.179 C ATOM 63 C LIG 1 5.587 -1.699 3.509 0.00 0.00 +0.045 C ATOM 64 C LIG 1 5.630 -3.143 3.985 0.00 0.00 +0.021 C ATOM 65 C LIG 1 4.386 -2.606 3.346 0.00 0.00 +0.021 C ATOM 66 S LIG 1 5.590 -0.458 4.747 0.00 0.00 -0.133 S ATOM 67 C LIG 1 7.103 0.325 4.125 0.00 0.00 +0.178 C ATOM 68 O LIG 1 9.511 0.690 2.979 0.00 0.00 -0.274 OA BRANCH 60 69 ATOM 69 C LIG 1 9.042 -0.540 0.928 0.00 0.00 +0.162 C BRANCH 69 70 ATOM 70 C LIG 1 10.317 -1.414 0.840 0.00 0.00 +0.018 C ATOM 71 C LIG 1 10.172 -2.697 1.679 0.00 0.00 +0.006 C ATOM 72 C LIG 1 11.455 -3.530 1.701 0.00 0.00 +0.000 C ATOM 73 C LIG 1 12.308 -3.366 0.444 0.00 0.00 +0.000 C ATOM 74 C LIG 1 11.448 -3.082 -0.778 0.00 0.00 +0.000 C ATOM 75 C LIG 1 10.639 -1.792 -0.625 0.00 0.00 +0.006 C ENDBRANCH 69 70 BRANCH 69 77 ATOM 76 C LIG 1 10.021 1.517 -0.153 0.00 0.00 +0.230 C ATOM 77 N LIG 1 8.978 0.637 0.055 0.00 0.00 -0.302 N ATOM 78 H LIG 1 8.054 1.045 -0.033 0.00 0.00 +0.150 HD ATOM 79 O LIG 1 11.171 1.350 0.251 0.00 0.00 -0.274 OA BRANCH 76 80 ATOM 80 C LIG 1 9.642 2.749 -1.011 0.00 0.00 +0.137 C ATOM 81 C LIG 1 10.452 2.676 -2.308 0.00 0.00 +0.034 C BRANCH 80 83 ATOM 82 C LIG 1 9.693 5.200 -0.918 0.00 0.00 +0.101 C ATOM 83 N LIG 1 9.880 3.957 -0.196 0.00 0.00 -0.309 NA ATOM 84 H LIG 1 10.827 3.902 0.187 0.00 0.00 +0.122 HD ENDBRANCH 80 83 ENDBRANCH 76 80 ENDBRANCH 69 77 ENDBRANCH 60 69 ENDBRANCH 56 62 ENDBRANCH 47 57 ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 21