REMARK Name = BDB043967 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.387 0.151 -0.471 0.00 0.00 -0.304 NA ATOM 2 H LIG 1 -1.870 -0.264 0.335 0.00 0.00 +0.123 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.292 1.167 -1.040 0.00 0.00 +0.158 C BRANCH 3 4 ATOM 4 C LIG 1 -3.232 1.744 0.018 0.00 0.00 +0.167 C ATOM 5 O LIG 1 -3.423 1.187 1.107 0.00 0.00 -0.294 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.923 3.065 -0.355 0.00 0.00 +0.146 C BRANCH 6 7 ATOM 7 N LIG 1 -5.365 2.991 -0.132 0.00 0.00 -0.304 N ATOM 8 H LIG 1 -5.702 3.131 0.815 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -6.178 2.332 -1.040 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -5.699 1.805 -2.039 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -7.697 2.443 -0.758 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -8.530 1.988 -1.867 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -9.099 2.671 -2.349 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -8.636 0.752 -2.421 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -9.353 0.590 -3.402 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -7.876 -0.195 -1.830 0.00 0.00 -0.446 OA BRANCH 16 17 ATOM 17 C LIG 1 -7.796 -1.437 -2.541 0.00 0.00 +0.269 C BRANCH 17 18 ATOM 18 C LIG 1 -8.826 -2.435 -2.066 0.00 0.00 -0.010 A ATOM 19 C LIG 1 -8.519 -3.351 -1.052 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -9.475 -4.268 -0.609 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -10.750 -4.275 -1.171 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -11.068 -3.370 -2.183 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -10.112 -2.454 -2.627 0.00 0.00 +0.007 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 24 ATOM 24 C LIG 1 -8.202 2.066 0.644 0.00 0.00 +0.067 C BRANCH 24 25 ATOM 25 C LIG 1 -8.061 0.646 1.131 0.00 0.00 -0.045 A ATOM 26 C LIG 1 -6.824 0.134 1.543 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -6.729 -1.151 2.083 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.872 -1.933 2.226 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -9.106 -1.440 1.811 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -9.199 -0.163 1.259 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 11 24 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 31 ATOM 31 C LIG 1 -3.266 4.234 0.402 0.00 0.00 +0.084 C BRANCH 31 32 ATOM 32 C LIG 1 -3.708 4.392 1.823 0.00 0.00 +0.037 A ATOM 33 N LIG 1 -3.584 3.416 2.784 0.00 0.00 -0.348 N ATOM 34 H LIG 1 -3.217 2.478 2.655 0.00 0.00 +0.166 HD ATOM 35 C LIG 1 -4.104 3.914 3.945 0.00 0.00 +0.196 A ATOM 36 N LIG 1 -4.543 5.141 3.790 0.00 0.00 -0.244 NA ATOM 37 C LIG 1 -4.309 5.447 2.476 0.00 0.00 +0.133 A ENDBRANCH 31 32 ENDBRANCH 6 31 ENDBRANCH 4 6 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 38 ATOM 38 C LIG 1 -0.036 0.601 -0.029 0.00 0.00 +0.083 C BRANCH 38 39 ATOM 39 C LIG 1 -0.035 2.005 0.634 0.00 0.00 +0.024 C BRANCH 39 40 ATOM 40 C LIG 1 1.194 2.449 1.464 0.00 0.00 -0.016 C ATOM 41 C LIG 1 2.304 3.103 0.640 0.00 0.00 +0.007 C ATOM 42 C LIG 1 1.758 1.350 2.360 0.00 0.00 +0.007 C ENDBRANCH 39 40 ENDBRANCH 38 39 BRANCH 38 43 ATOM 43 C LIG 1 0.978 0.450 -1.208 0.00 0.00 +0.140 C BRANCH 43 44 ATOM 44 O LIG 1 0.470 1.089 -2.388 0.00 0.00 -0.390 OA ATOM 45 H LIG 1 -0.356 0.608 -2.585 0.00 0.00 +0.210 HD ENDBRANCH 43 44 BRANCH 43 46 ATOM 46 C LIG 1 1.287 -1.014 -1.545 0.00 0.00 +0.128 C BRANCH 46 49 ATOM 47 N LIG 1 3.619 -1.270 -0.951 0.00 0.00 -0.304 N ATOM 48 H LIG 1 3.824 -0.860 -1.859 0.00 0.00 +0.149 HD ATOM 49 C LIG 1 2.325 -1.558 -0.594 0.00 0.00 +0.216 C ATOM 50 O LIG 1 2.027 -2.156 0.436 0.00 0.00 -0.276 OA BRANCH 47 51 ATOM 51 C LIG 1 4.768 -1.698 -0.162 0.00 0.00 +0.156 C ATOM 52 C LIG 1 4.964 -0.787 1.049 0.00 0.00 +0.038 C BRANCH 51 55 ATOM 53 N LIG 1 7.142 -2.241 -0.522 0.00 0.00 -0.302 N ATOM 54 H LIG 1 7.134 -2.358 0.485 0.00 0.00 +0.150 HD ATOM 55 C LIG 1 6.012 -1.672 -1.074 0.00 0.00 +0.234 C ATOM 56 O LIG 1 5.981 -1.198 -2.210 0.00 0.00 -0.274 OA BRANCH 53 57 ATOM 57 C LIG 1 8.465 -2.014 -1.111 0.00 0.00 +0.160 C BRANCH 57 58 ATOM 58 P LIG 1 9.254 -0.699 -0.158 0.00 0.00 +0.232 P ATOM 59 O LIG 1 9.246 -0.934 1.323 0.00 0.00 -0.289 OA BRANCH 58 60 ATOM 60 O LIG 1 8.363 0.605 -0.512 0.00 0.00 -0.342 OA ATOM 61 H LIG 1 8.730 1.458 -0.191 0.00 0.00 +0.218 HD ENDBRANCH 58 60 BRANCH 58 62 ATOM 62 C LIG 1 10.831 -0.353 -0.878 0.00 0.00 +0.219 C BRANCH 62 63 ATOM 63 C LIG 1 11.421 0.838 -0.205 0.00 0.00 +0.316 C ATOM 64 O LIG 1 10.897 1.945 -0.231 0.00 0.00 -0.250 OA BRANCH 63 66 ATOM 65 C LIG 1 13.159 1.604 1.160 0.00 0.00 +0.280 C ATOM 66 O LIG 1 12.574 0.521 0.433 0.00 0.00 -0.468 OA ENDBRANCH 63 66 ENDBRANCH 62 63 ENDBRANCH 58 62 ENDBRANCH 57 58 BRANCH 57 67 ATOM 67 C LIG 1 9.229 -3.327 -1.338 0.00 0.00 +0.035 C BRANCH 67 68 ATOM 68 C LIG 1 9.692 -4.226 -0.171 0.00 0.00 -0.015 C ATOM 69 C LIG 1 10.993 -3.755 0.479 0.00 0.00 +0.007 C ATOM 70 C LIG 1 8.634 -4.521 0.888 0.00 0.00 +0.007 C ENDBRANCH 67 68 ENDBRANCH 57 67 ENDBRANCH 53 57 ENDBRANCH 51 55 ENDBRANCH 47 51 ENDBRANCH 46 49 ENDBRANCH 43 46 ENDBRANCH 38 43 ENDBRANCH 1 38 TORSDOF 30