REMARK Name = BDB061713 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.681 -1.128 0.241 0.00 0.00 +0.034 A ATOM 2 C LIG 1 0.164 -1.147 1.542 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -1.198 -1.376 1.778 0.00 0.00 +0.015 A ATOM 4 C LIG 1 -2.067 -1.586 0.708 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -1.566 -1.620 -0.594 0.00 0.00 +0.015 A ATOM 6 C LIG 1 -0.204 -1.392 -0.820 0.00 0.00 +0.024 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.498 -1.829 0.991 0.00 0.00 +0.244 C ATOM 8 N LIG 1 -4.465 -1.165 0.270 0.00 0.00 -0.311 N ATOM 9 H LIG 1 -5.381 -1.380 0.651 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -3.821 -2.617 1.875 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -4.320 0.164 -0.302 0.00 0.00 +0.104 C BRANCH 11 12 ATOM 12 C LIG 1 -5.479 0.515 -1.231 0.00 0.00 +0.020 C BRANCH 12 13 ATOM 13 C LIG 1 -5.540 -0.403 -2.457 0.00 0.00 +0.020 C BRANCH 13 14 ATOM 14 C LIG 1 -6.562 0.057 -3.503 0.00 0.00 +0.101 C BRANCH 14 15 ATOM 15 N LIG 1 -7.928 -0.042 -2.993 0.00 0.00 -0.343 N ATOM 16 H LIG 1 -8.037 -0.792 -2.300 0.00 0.00 +0.146 HD BRANCH 15 17 ATOM 17 C LIG 1 -8.624 1.111 -2.636 0.00 0.00 +0.040 A ATOM 18 C LIG 1 -9.446 1.151 -1.518 0.00 0.00 +0.070 A ATOM 19 C LIG 1 -9.698 0.136 -0.494 0.00 0.00 +0.256 C ATOM 20 N LIG 1 -10.565 0.683 0.410 0.00 0.00 -0.222 N ATOM 21 C LIG 1 -10.895 1.966 0.071 0.00 0.00 +0.255 C ATOM 22 O LIG 1 -11.650 2.738 0.631 0.00 0.00 -0.270 OA ATOM 23 O LIG 1 -9.172 -0.963 -0.470 0.00 0.00 -0.269 OA ATOM 24 C LIG 1 -10.174 2.274 -1.161 0.00 0.00 +0.051 A ATOM 25 C LIG 1 -10.151 3.434 -1.906 0.00 0.00 +0.014 A ATOM 26 C LIG 1 -9.358 3.428 -3.053 0.00 0.00 +0.003 A ATOM 27 C LIG 1 -8.614 2.281 -3.414 0.00 0.00 +0.024 A BRANCH 20 28 ATOM 28 C LIG 1 -11.061 0.020 1.609 0.00 0.00 +0.171 C ATOM 29 C LIG 1 -9.875 -0.387 2.485 0.00 0.00 +0.240 C ATOM 30 O LIG 1 -8.999 0.408 2.825 0.00 0.00 -0.273 OA ATOM 31 N LIG 1 -9.796 -1.710 2.841 0.00 0.00 -0.255 N ATOM 32 H LIG 1 -9.003 -1.957 3.418 0.00 0.00 +0.158 HD ATOM 33 C LIG 1 -10.372 -2.772 2.194 0.00 0.00 +0.219 C ATOM 34 O LIG 1 -10.022 -3.923 2.440 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 -11.398 -2.458 1.133 0.00 0.00 +0.098 C ATOM 36 C LIG 1 -12.057 -1.109 1.357 0.00 0.00 +0.041 C ENDBRANCH 20 28 ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 37 ATOM 37 N LIG 1 2.034 -0.927 -0.055 0.00 0.00 -0.284 N ATOM 38 H LIG 1 2.263 -0.703 -1.014 0.00 0.00 +0.155 HD BRANCH 37 46 ATOM 39 C LIG 1 5.452 -0.243 0.679 0.00 0.00 +0.088 A ATOM 40 C LIG 1 5.538 -0.517 2.042 0.00 0.00 +0.045 A ATOM 41 C LIG 1 4.356 -0.934 2.628 0.00 0.00 +0.144 A ATOM 42 N LIG 1 4.592 -1.178 3.954 0.00 0.00 -0.346 N ATOM 43 H LIG 1 3.887 -1.501 4.601 0.00 0.00 +0.167 HD ATOM 44 C LIG 1 5.901 -0.890 4.248 0.00 0.00 +0.085 A ATOM 45 N LIG 1 3.170 -1.087 2.031 0.00 0.00 -0.196 NA ATOM 46 C LIG 1 3.182 -0.791 0.724 0.00 0.00 +0.222 A ATOM 47 C LIG 1 6.512 -0.478 3.081 0.00 0.00 +0.031 A ATOM 48 N LIG 1 4.265 -0.373 0.037 0.00 0.00 -0.213 NA BRANCH 39 52 ATOM 49 N LIG 1 8.590 0.511 -0.925 0.00 0.00 -0.261 N ATOM 50 N LIG 1 7.816 1.302 -1.689 0.00 0.00 -0.178 NA ATOM 51 C LIG 1 6.589 1.120 -1.191 0.00 0.00 +0.144 A ATOM 52 C LIG 1 6.572 0.226 -0.099 0.00 0.00 +0.039 A ATOM 53 C LIG 1 7.883 -0.192 0.013 0.00 0.00 +0.119 A BRANCH 49 56 ATOM 54 N LIG 1 11.776 1.320 -0.338 0.00 0.00 -0.176 NA ATOM 55 C LIG 1 10.902 0.174 0.064 0.00 0.00 +0.141 C ATOM 56 C LIG 1 10.035 0.360 -1.206 0.00 0.00 +0.105 C ATOM 57 C LIG 1 10.721 1.746 -1.319 0.00 0.00 +0.141 C BRANCH 54 58 ATOM 58 S LIG 1 13.417 1.185 -0.743 0.00 0.00 +0.032 S ATOM 59 O LIG 1 13.856 2.470 -1.241 0.00 0.00 -0.158 OA ATOM 60 O LIG 1 13.545 -0.012 -1.548 0.00 0.00 -0.158 OA BRANCH 58 62 ATOM 61 C LIG 1 13.960 2.018 1.830 0.00 0.00 +0.029 C ATOM 62 C LIG 1 14.170 0.883 0.850 0.00 0.00 +0.182 C ENDBRANCH 58 62 ENDBRANCH 54 58 BRANCH 56 63 ATOM 63 C LIG 1 10.276 -0.565 -2.393 0.00 0.00 +0.151 C BRANCH 63 64 ATOM 64 C LIG 1 9.956 -1.955 -2.049 0.00 0.00 +0.065 C ATOM 65 N LIG 1 9.702 -3.036 -1.716 0.00 0.00 -0.196 NA ENDBRANCH 63 64 ENDBRANCH 56 63 ENDBRANCH 49 56 ENDBRANCH 39 52 ENDBRANCH 37 46 ENDBRANCH 1 37 TORSDOF 16