REMARK Name = BDB019024 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.024 -1.630 -1.174 0.00 0.00 -0.374 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.054 -0.951 -0.519 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 C LIG 1 1.560 -1.680 0.732 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 O LIG 1 1.825 -3.067 0.528 0.00 0.00 -0.376 OA BRANCH 4 5 ATOM 5 C LIG 1 2.869 -3.391 -0.386 0.00 0.00 +0.178 C BRANCH 5 6 ATOM 6 C LIG 1 4.267 -3.026 0.127 0.00 0.00 +0.132 C BRANCH 6 8 ATOM 7 C LIG 1 5.208 -0.803 0.703 0.00 0.00 +0.244 C ATOM 8 N LIG 1 4.669 -1.666 -0.226 0.00 0.00 -0.309 N ATOM 9 H LIG 1 4.638 -1.410 -1.205 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 5.259 -1.035 1.906 0.00 0.00 -0.270 OA BRANCH 7 13 ATOM 11 C LIG 1 6.913 1.806 -1.461 0.00 0.00 +0.109 A ATOM 12 C LIG 1 6.348 0.586 -1.069 0.00 0.00 +0.041 A ATOM 13 C LIG 1 5.753 0.483 0.191 0.00 0.00 +0.039 A ATOM 14 C LIG 1 5.734 1.597 1.042 0.00 0.00 +0.013 A ATOM 15 C LIG 1 6.280 2.817 0.632 0.00 0.00 +0.003 A ATOM 16 C LIG 1 6.867 2.927 -0.627 0.00 0.00 +0.029 A BRANCH 11 17 ATOM 17 S LIG 1 7.701 1.915 -3.051 0.00 0.00 +0.072 S ATOM 18 O LIG 1 7.908 3.314 -3.353 0.00 0.00 -0.150 OA ATOM 19 O LIG 1 6.961 1.050 -3.946 0.00 0.00 -0.150 OA BRANCH 17 20 ATOM 20 N LIG 1 9.196 1.173 -2.791 0.00 0.00 -0.213 N ATOM 21 H LIG 1 9.119 0.158 -2.876 0.00 0.00 +0.174 HD BRANCH 20 23 ATOM 22 C LIG 1 10.185 0.802 -0.567 0.00 0.00 +0.153 A ATOM 23 C LIG 1 10.008 1.637 -1.707 0.00 0.00 +0.092 A ATOM 24 C LIG 1 10.583 2.908 -1.770 0.00 0.00 +0.056 A ATOM 25 C LIG 1 11.329 3.309 -0.683 0.00 0.00 +0.072 A ATOM 26 N LIG 1 12.014 4.510 -0.455 0.00 0.00 -0.295 N ATOM 27 C LIG 1 12.619 4.465 0.824 0.00 0.00 +0.330 A ATOM 28 N LIG 1 12.291 3.199 1.363 0.00 0.00 -0.295 N ATOM 29 C LIG 1 12.706 2.701 2.645 0.00 0.00 +0.154 C ATOM 30 O LIG 1 13.284 5.339 1.357 0.00 0.00 -0.246 OA ATOM 31 C LIG 1 12.043 5.632 -1.351 0.00 0.00 +0.154 C ATOM 32 C LIG 1 11.502 2.497 0.440 0.00 0.00 +0.073 A ATOM 33 C LIG 1 10.938 1.242 0.532 0.00 0.00 +0.076 A BRANCH 22 34 ATOM 34 O LIG 1 9.524 -0.415 -0.616 0.00 0.00 -0.454 OA BRANCH 34 37 ATOM 35 C LIG 1 11.466 -3.099 0.969 0.00 0.00 +0.124 A ATOM 36 C LIG 1 11.117 -2.079 0.085 0.00 0.00 +0.091 A ATOM 37 C LIG 1 9.908 -1.398 0.262 0.00 0.00 +0.132 A ATOM 38 C LIG 1 9.024 -1.750 1.282 0.00 0.00 +0.046 A ATOM 39 C LIG 1 9.368 -2.771 2.158 0.00 0.00 +0.007 A ATOM 40 C LIG 1 10.587 -3.435 2.006 0.00 0.00 +0.046 A BRANCH 35 41 ATOM 41 O LIG 1 12.618 -3.833 0.948 0.00 0.00 -0.492 OA BRANCH 41 42 ATOM 42 C LIG 1 13.533 -3.653 -0.134 0.00 0.00 +0.229 C BRANCH 42 44 ATOM 43 C LIG 1 15.537 -2.346 -0.926 0.00 0.00 +0.007 C ATOM 44 C LIG 1 14.535 -2.549 0.196 0.00 0.00 +0.038 C ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 35 41 ENDBRANCH 34 37 ENDBRANCH 22 34 ENDBRANCH 20 23 ENDBRANCH 17 20 ENDBRANCH 11 17 ENDBRANCH 7 13 ENDBRANCH 6 8 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 45 ATOM 45 C LIG 1 -1.279 -1.524 -0.505 0.00 0.00 +0.201 C BRANCH 45 46 ATOM 46 C LIG 1 -2.053 -0.283 -0.947 0.00 0.00 +0.257 C BRANCH 46 47 ATOM 47 O LIG 1 -3.239 -0.179 -0.151 0.00 0.00 -0.489 OA BRANCH 47 48 ATOM 48 C LIG 1 -3.888 1.030 -0.171 0.00 0.00 +0.126 A ATOM 49 C LIG 1 -4.744 1.294 0.913 0.00 0.00 +0.011 A ATOM 50 C LIG 1 -5.454 2.505 0.945 0.00 0.00 +0.009 A ATOM 51 C LIG 1 -5.322 3.437 -0.083 0.00 0.00 +0.009 A ATOM 52 C LIG 1 -4.493 3.169 -1.177 0.00 0.00 -0.006 A ATOM 53 C LIG 1 -3.780 1.960 -1.213 0.00 0.00 +0.055 A BRANCH 52 54 ATOM 54 C LIG 1 -4.412 4.125 -2.282 0.00 0.00 +0.042 A ATOM 55 C LIG 1 -5.418 4.653 -3.083 0.00 0.00 +0.053 A ATOM 56 C LIG 1 -6.870 4.336 -3.024 0.00 0.00 +0.067 C ATOM 57 N LIG 1 -4.991 5.572 -4.032 0.00 0.00 -0.252 NA ATOM 58 C LIG 1 -3.689 5.723 -3.948 0.00 0.00 +0.156 A ATOM 59 S LIG 1 -2.898 4.798 -2.744 0.00 0.00 -0.075 S ENDBRANCH 52 54 BRANCH 49 60 ATOM 60 C LIG 1 -4.973 0.285 2.017 0.00 0.00 +0.143 C BRANCH 60 61 ATOM 61 N LIG 1 -5.892 -0.742 1.581 0.00 0.00 -0.310 N ATOM 62 H LIG 1 -5.509 -1.476 0.999 0.00 0.00 +0.149 HD ATOM 63 C LIG 1 -7.255 -0.518 1.581 0.00 0.00 +0.234 C ATOM 64 O LIG 1 -7.770 0.468 2.107 0.00 0.00 -0.274 OA BRANCH 63 65 ATOM 65 C LIG 1 -8.067 -1.575 0.792 0.00 0.00 +0.164 C ATOM 66 N LIG 1 -9.500 -1.294 0.867 0.00 0.00 -0.286 N ATOM 67 C LIG 1 -10.215 -1.634 1.998 0.00 0.00 +0.237 C ATOM 68 O LIG 1 -9.659 -2.267 2.903 0.00 0.00 -0.274 OA ATOM 69 C LIG 1 -9.946 -0.533 -0.289 0.00 0.00 +0.140 C ATOM 70 C LIG 1 -8.697 -0.341 -1.156 0.00 0.00 +0.134 C ATOM 71 C LIG 1 -7.769 -1.470 -0.703 0.00 0.00 +0.065 C BRANCH 70 72 ATOM 72 O LIG 1 -8.982 -0.430 -2.546 0.00 0.00 -0.390 OA ATOM 73 H LIG 1 -9.183 -1.359 -2.759 0.00 0.00 +0.210 HD ENDBRANCH 70 72 BRANCH 67 74 ATOM 74 C LIG 1 -11.678 -1.100 2.143 0.00 0.00 +0.165 C BRANCH 74 75 ATOM 75 N LIG 1 -12.503 -1.522 1.002 0.00 0.00 -0.281 N ATOM 76 C LIG 1 -12.796 -2.845 0.711 0.00 0.00 +0.248 C ATOM 77 O LIG 1 -12.336 -3.852 1.212 0.00 0.00 -0.270 OA ATOM 78 C LIG 1 -13.800 -2.827 -0.359 0.00 0.00 +0.042 A ATOM 79 C LIG 1 -14.131 -1.499 -0.625 0.00 0.00 -0.018 A ATOM 80 C LIG 1 -15.061 -1.193 -1.603 0.00 0.00 +0.006 A ATOM 81 C LIG 1 -15.644 -2.253 -2.308 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -15.298 -3.589 -2.031 0.00 0.00 +0.001 A ATOM 83 C LIG 1 -14.362 -3.889 -1.041 0.00 0.00 +0.013 A ATOM 84 C LIG 1 -13.371 -0.596 0.287 0.00 0.00 +0.144 C ENDBRANCH 74 75 BRANCH 74 85 ATOM 85 C LIG 1 -12.294 -1.460 3.529 0.00 0.00 +0.012 C ATOM 86 C LIG 1 -13.804 -1.202 3.612 0.00 0.00 +0.009 C ATOM 87 C LIG 1 -11.623 -0.651 4.652 0.00 0.00 +0.009 C ENDBRANCH 74 85 ENDBRANCH 67 74 ENDBRANCH 63 65 ENDBRANCH 60 61 ENDBRANCH 49 60 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 27