REMARK Name = BDB013265 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.414 1.804 0.927 0.00 0.00 +0.136 A ATOM 2 C LIG 1 -1.667 2.449 1.057 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -2.718 1.782 1.746 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -3.899 2.519 2.010 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -4.079 3.824 1.549 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -3.084 4.430 0.797 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -2.505 0.447 2.193 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -1.244 -0.151 2.072 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -1.891 3.751 0.556 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -0.210 0.514 1.427 0.00 0.00 +0.049 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -3.479 -0.349 2.824 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.150 -1.018 3.510 0.00 0.00 +0.156 HD ATOM 13 C LIG 1 -4.769 -0.647 2.467 0.00 0.00 +0.308 C ATOM 14 N LIG 1 -5.182 -0.241 1.229 0.00 0.00 -0.266 N ATOM 15 H LIG 1 -4.518 0.279 0.669 0.00 0.00 +0.156 HD ATOM 16 O LIG 1 -5.419 -1.330 3.254 0.00 0.00 -0.252 OA BRANCH 14 17 ATOM 17 C LIG 1 -6.393 -0.562 0.561 0.00 0.00 +0.079 A ATOM 18 C LIG 1 -6.582 -0.063 -0.737 0.00 0.00 +0.163 A ATOM 19 C LIG 1 -7.702 -0.440 -1.486 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -8.675 -1.261 -0.916 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -8.544 -1.745 0.399 0.00 0.00 -0.038 A ATOM 22 C LIG 1 -7.387 -1.381 1.115 0.00 0.00 +0.031 A BRANCH 21 23 ATOM 23 C LIG 1 -9.632 -2.658 0.997 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -10.997 -1.929 0.971 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -9.732 -3.953 0.159 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -9.365 -3.087 2.460 0.00 0.00 +0.015 C ENDBRANCH 21 23 BRANCH 18 27 ATOM 27 O LIG 1 -5.622 0.746 -1.307 0.00 0.00 -0.491 OA ATOM 28 C LIG 1 -5.922 2.121 -1.041 0.00 0.00 +0.277 C ENDBRANCH 18 27 BRANCH 19 29 ATOM 29 N LIG 1 -7.864 0.035 -2.832 0.00 0.00 -0.217 N ATOM 30 H LIG 1 -6.978 0.323 -3.255 0.00 0.00 +0.173 HD BRANCH 29 31 ATOM 31 S LIG 1 -9.013 1.248 -3.091 0.00 0.00 +0.040 S ATOM 32 O LIG 1 -8.415 2.148 -4.055 0.00 0.00 -0.155 OA ATOM 33 O LIG 1 -9.529 1.731 -1.829 0.00 0.00 -0.155 OA ATOM 34 C LIG 1 -10.291 0.341 -3.933 0.00 0.00 +0.218 C ENDBRANCH 29 31 ENDBRANCH 19 29 ENDBRANCH 14 17 ENDBRANCH 7 11 BRANCH 1 35 ATOM 35 O LIG 1 0.630 2.443 0.277 0.00 0.00 -0.455 OA BRANCH 35 40 ATOM 36 C LIG 1 3.825 2.350 2.048 0.00 0.00 +0.126 A ATOM 37 N LIG 1 3.767 3.478 2.788 0.00 0.00 -0.240 NA ATOM 38 C LIG 1 2.679 4.272 2.657 0.00 0.00 +0.116 A ATOM 39 C LIG 1 1.608 3.979 1.839 0.00 0.00 +0.066 A ATOM 40 C LIG 1 1.671 2.807 1.104 0.00 0.00 +0.133 A ATOM 41 C LIG 1 2.799 1.992 1.184 0.00 0.00 +0.090 A BRANCH 36 42 ATOM 42 N LIG 1 4.932 1.530 2.275 0.00 0.00 -0.299 N ATOM 43 H LIG 1 5.520 1.974 2.977 0.00 0.00 +0.154 HD BRANCH 42 48 ATOM 44 C LIG 1 6.278 -0.235 -0.745 0.00 0.00 +0.039 A ATOM 45 C LIG 1 7.004 -1.259 -0.121 0.00 0.00 +0.052 A ATOM 46 C LIG 1 7.023 -1.346 1.276 0.00 0.00 +0.016 A ATOM 47 C LIG 1 6.344 -0.403 2.048 0.00 0.00 +0.024 A ATOM 48 C LIG 1 5.613 0.627 1.446 0.00 0.00 +0.034 A ATOM 49 C LIG 1 5.589 0.696 0.047 0.00 0.00 +0.040 A BRANCH 45 50 ATOM 50 C LIG 1 7.794 -2.281 -0.854 0.00 0.00 +0.245 C ATOM 51 N LIG 1 8.655 -1.803 -1.814 0.00 0.00 -0.310 N ATOM 52 H LIG 1 8.740 -0.807 -1.963 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 7.721 -3.459 -0.531 0.00 0.00 -0.270 OA BRANCH 51 54 ATOM 54 C LIG 1 9.599 -2.668 -2.492 0.00 0.00 +0.120 C BRANCH 54 55 ATOM 55 C LIG 1 10.832 -3.050 -1.643 0.00 0.00 +0.103 C BRANCH 55 56 ATOM 56 N LIG 1 11.683 -1.981 -1.107 0.00 0.00 -0.297 NA ATOM 57 C LIG 1 12.172 -1.003 -2.082 0.00 0.00 +0.112 C ATOM 58 C LIG 1 12.929 0.119 -1.356 0.00 0.00 +0.175 C ATOM 59 O LIG 1 12.071 0.905 -0.508 0.00 0.00 -0.377 OA ATOM 60 C LIG 1 10.973 0.159 0.030 0.00 0.00 +0.175 C ATOM 61 C LIG 1 11.216 -1.356 0.135 0.00 0.00 +0.112 C ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 45 50 BRANCH 44 63 ATOM 62 C LIG 1 6.146 0.012 -3.369 0.00 0.00 +0.009 C ATOM 63 C LIG 1 6.195 -0.100 -2.171 0.00 0.00 -0.069 C ENDBRANCH 44 63 ENDBRANCH 42 48 ENDBRANCH 36 42 ENDBRANCH 35 40 ENDBRANCH 1 35 TORSDOF 15