REMARK Name = BDB019019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.771 -2.886 -1.370 0.00 0.00 +0.251 C ATOM 2 N LIG 1 1.150 -1.722 -0.961 0.00 0.00 -0.313 N ATOM 3 H LIG 1 1.640 -0.855 -1.157 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.476 -4.004 -0.958 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 2.849 -2.660 -2.426 0.00 0.00 +0.324 C BRANCH 5 6 ATOM 6 O LIG 1 3.932 -1.897 -1.898 0.00 0.00 -0.483 OA BRANCH 6 9 ATOM 7 C LIG 1 7.485 -2.581 -1.598 0.00 0.00 +0.132 A ATOM 8 C LIG 1 6.271 -1.933 -1.834 0.00 0.00 +0.092 A ATOM 9 C LIG 1 5.068 -2.611 -1.623 0.00 0.00 +0.125 A ATOM 10 C LIG 1 5.084 -3.917 -1.127 0.00 0.00 +0.046 A ATOM 11 C LIG 1 6.301 -4.567 -0.906 0.00 0.00 +0.007 A ATOM 12 C LIG 1 7.502 -3.906 -1.161 0.00 0.00 +0.046 A BRANCH 7 13 ATOM 13 O LIG 1 8.710 -1.995 -1.820 0.00 0.00 -0.454 OA BRANCH 13 15 ATOM 14 C LIG 1 8.965 -0.412 0.029 0.00 0.00 +0.092 A ATOM 15 C LIG 1 8.873 -0.707 -1.358 0.00 0.00 +0.153 A ATOM 16 C LIG 1 9.035 0.292 -2.327 0.00 0.00 +0.076 A ATOM 17 C LIG 1 9.253 1.574 -1.871 0.00 0.00 +0.073 A ATOM 18 N LIG 1 9.447 2.767 -2.579 0.00 0.00 -0.295 N ATOM 19 C LIG 1 9.635 3.826 -1.661 0.00 0.00 +0.330 A ATOM 20 N LIG 1 9.556 3.245 -0.376 0.00 0.00 -0.295 N ATOM 21 C LIG 1 9.708 3.941 0.870 0.00 0.00 +0.154 C ATOM 22 O LIG 1 9.827 5.003 -1.925 0.00 0.00 -0.246 OA ATOM 23 C LIG 1 9.434 2.894 -4.007 0.00 0.00 +0.154 C ATOM 24 C LIG 1 9.326 1.870 -0.507 0.00 0.00 +0.072 A ATOM 25 C LIG 1 9.192 0.898 0.462 0.00 0.00 +0.056 A BRANCH 14 26 ATOM 26 N LIG 1 8.911 -1.437 1.031 0.00 0.00 -0.211 N ATOM 27 H LIG 1 8.213 -2.156 0.838 0.00 0.00 +0.174 HD BRANCH 26 28 ATOM 28 S LIG 1 10.381 -2.234 1.352 0.00 0.00 +0.091 S ATOM 29 O LIG 1 11.012 -2.598 0.099 0.00 0.00 -0.148 OA ATOM 30 O LIG 1 10.102 -3.235 2.360 0.00 0.00 -0.148 OA BRANCH 28 36 ATOM 31 C LIG 1 12.416 1.725 4.099 0.00 0.00 +0.086 C ATOM 32 C LIG 1 12.289 0.501 3.265 0.00 0.00 +0.109 A ATOM 33 N LIG 1 13.364 -0.235 2.825 0.00 0.00 -0.336 N ATOM 34 C LIG 1 14.756 0.047 3.079 0.00 0.00 +0.150 C ATOM 35 C LIG 1 12.891 -1.290 2.098 0.00 0.00 +0.136 A ATOM 36 C LIG 1 11.518 -1.155 2.119 0.00 0.00 +0.215 A ATOM 37 N LIG 1 11.157 -0.033 2.848 0.00 0.00 -0.213 NA ENDBRANCH 28 36 ENDBRANCH 26 28 ENDBRANCH 14 26 ENDBRANCH 13 15 ENDBRANCH 7 13 ENDBRANCH 6 9 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 2 38 ATOM 38 C LIG 1 0.125 -1.707 0.064 0.00 0.00 +0.104 C BRANCH 38 39 ATOM 39 C LIG 1 -1.174 -2.362 -0.407 0.00 0.00 +0.019 C BRANCH 39 40 ATOM 40 C LIG 1 -2.329 -2.182 0.581 0.00 0.00 +0.002 C BRANCH 40 41 ATOM 41 C LIG 1 -2.904 -0.764 0.671 0.00 0.00 +0.000 C BRANCH 41 42 ATOM 42 C LIG 1 -3.382 -0.144 -0.650 0.00 0.00 +0.000 C BRANCH 42 43 ATOM 43 C LIG 1 -4.447 -0.977 -1.368 0.00 0.00 +0.002 C BRANCH 43 44 ATOM 44 C LIG 1 -4.880 -0.385 -2.717 0.00 0.00 +0.019 C BRANCH 44 45 ATOM 45 C LIG 1 -5.551 0.982 -2.637 0.00 0.00 +0.104 C BRANCH 45 46 ATOM 46 N LIG 1 -6.764 0.964 -1.851 0.00 0.00 -0.313 N ATOM 47 H LIG 1 -7.253 0.090 -1.682 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 -7.437 2.125 -1.535 0.00 0.00 +0.251 C ATOM 49 O LIG 1 -7.028 3.241 -1.851 0.00 0.00 -0.272 OA BRANCH 48 50 ATOM 50 C LIG 1 -8.752 1.910 -0.785 0.00 0.00 +0.324 C BRANCH 50 51 ATOM 51 O LIG 1 -8.779 0.608 -0.180 0.00 0.00 -0.482 OA BRANCH 51 52 ATOM 52 C LIG 1 -9.435 0.629 1.014 0.00 0.00 +0.134 A ATOM 53 C LIG 1 -10.810 0.652 1.135 0.00 0.00 +0.091 A ATOM 54 C LIG 1 -11.883 0.680 0.140 0.00 0.00 +0.258 C ATOM 55 N LIG 1 -13.067 0.671 0.830 0.00 0.00 -0.222 N ATOM 56 C LIG 1 -12.857 0.710 2.180 0.00 0.00 +0.255 C ATOM 57 O LIG 1 -13.664 0.811 3.082 0.00 0.00 -0.270 OA ATOM 58 O LIG 1 -11.722 0.707 -1.065 0.00 0.00 -0.269 OA ATOM 59 C LIG 1 -11.412 0.651 2.381 0.00 0.00 +0.053 A ATOM 60 C LIG 1 -10.686 0.614 3.558 0.00 0.00 +0.014 A ATOM 61 C LIG 1 -9.294 0.563 3.451 0.00 0.00 +0.004 A ATOM 62 C LIG 1 -8.672 0.562 2.187 0.00 0.00 +0.046 A BRANCH 55 63 ATOM 63 C LIG 1 -14.352 0.875 0.178 0.00 0.00 +0.171 C ATOM 64 C LIG 1 -14.714 2.363 0.237 0.00 0.00 +0.240 C ATOM 65 O LIG 1 -13.897 3.262 0.436 0.00 0.00 -0.273 OA ATOM 66 N LIG 1 -16.035 2.664 -0.008 0.00 0.00 -0.255 N ATOM 67 H LIG 1 -16.276 3.646 0.031 0.00 0.00 +0.158 HD ATOM 68 C LIG 1 -17.096 1.795 -0.043 0.00 0.00 +0.219 C ATOM 69 O LIG 1 -18.250 2.207 -0.115 0.00 0.00 -0.275 OA ATOM 70 C LIG 1 -16.764 0.320 -0.042 0.00 0.00 +0.098 C ATOM 71 C LIG 1 -15.494 0.041 0.750 0.00 0.00 +0.041 C ENDBRANCH 55 63 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 48 50 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 21