REMARK Name = BDB050931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.198 1.189 -0.904 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.863 0.237 -0.316 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.741 -0.292 -1.239 0.00 0.00 -0.308 N ATOM 4 H LIG 1 1.436 -0.288 -2.205 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.948 0.031 0.894 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 2.780 -1.258 -0.860 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.390 -1.906 -2.129 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 2.440 -2.873 -2.875 0.00 0.00 -0.009 C ATOM 9 C LIG 1 2.996 -3.136 -4.292 0.00 0.00 +0.003 C ATOM 10 C LIG 1 2.459 -4.432 -4.886 0.00 0.00 +0.000 C ATOM 11 C LIG 1 2.861 -5.648 -4.051 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.092 -5.323 -2.576 0.00 0.00 +0.000 C ATOM 13 C LIG 1 2.196 -4.186 -2.099 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.878 -0.627 0.053 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 O LIG 1 4.838 -1.637 0.389 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 5.385 -1.258 1.112 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 4.596 0.559 -0.603 0.00 0.00 +0.129 C BRANCH 17 18 ATOM 18 C LIG 1 5.513 1.254 0.382 0.00 0.00 +0.216 C ATOM 19 N LIG 1 5.866 2.528 -0.001 0.00 0.00 -0.315 N ATOM 20 H LIG 1 5.476 2.912 -0.855 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.948 0.707 1.390 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 6.729 3.380 0.797 0.00 0.00 +0.106 C BRANCH 22 23 ATOM 23 C LIG 1 8.157 3.413 0.255 0.00 0.00 +0.040 C BRANCH 23 24 ATOM 24 C LIG 1 8.984 2.172 0.599 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 9.427 2.139 1.978 0.00 0.00 -0.337 N ATOM 26 C LIG 1 8.932 1.340 2.969 0.00 0.00 +0.199 A ATOM 27 N LIG 1 9.577 1.528 4.100 0.00 0.00 -0.244 NA ATOM 28 C LIG 1 10.525 2.476 3.825 0.00 0.00 +0.130 A ATOM 29 C LIG 1 10.455 2.870 2.508 0.00 0.00 +0.106 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 30 ATOM 30 N LIG 1 -1.355 1.108 -0.014 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -1.160 1.275 0.968 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 -2.412 0.272 -0.307 0.00 0.00 +0.234 C ATOM 33 O LIG 1 -2.521 -0.313 -1.386 0.00 0.00 -0.274 OA BRANCH 32 34 ATOM 34 C LIG 1 -3.429 0.091 0.837 0.00 0.00 +0.163 C BRANCH 34 35 ATOM 35 N LIG 1 -4.711 -0.217 0.202 0.00 0.00 -0.304 N ATOM 36 H LIG 1 -4.702 -1.012 -0.427 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 -5.592 0.799 -0.078 0.00 0.00 +0.215 C ATOM 38 O LIG 1 -5.527 1.909 0.446 0.00 0.00 -0.276 OA BRANCH 37 39 ATOM 39 C LIG 1 -6.642 0.482 -1.117 0.00 0.00 +0.115 C BRANCH 39 40 ATOM 40 C LIG 1 -7.682 -0.555 -0.697 0.00 0.00 +0.123 C BRANCH 40 41 ATOM 41 N LIG 1 -8.260 -0.347 0.632 0.00 0.00 -0.268 N ATOM 42 C LIG 1 -9.338 0.588 0.831 0.00 0.00 +0.068 A ATOM 43 C LIG 1 -10.085 0.634 2.022 0.00 0.00 +0.119 A ATOM 44 N LIG 1 -11.114 1.493 2.244 0.00 0.00 -0.247 NA ATOM 45 C LIG 1 -11.438 2.346 1.257 0.00 0.00 +0.112 A ATOM 46 C LIG 1 -10.793 2.370 0.038 0.00 0.00 +0.022 A ATOM 47 S LIG 1 -9.805 -0.501 3.356 0.00 0.00 -0.095 S ATOM 48 C LIG 1 -8.045 -0.706 3.089 0.00 0.00 +0.172 C ATOM 49 C LIG 1 -9.743 1.476 -0.175 0.00 0.00 +0.027 A ATOM 50 C LIG 1 -7.742 -1.135 1.672 0.00 0.00 +0.230 C ATOM 51 O LIG 1 -6.995 -2.094 1.460 0.00 0.00 -0.274 OA ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 34 35 BRANCH 34 52 ATOM 52 C LIG 1 -2.931 -1.032 1.757 0.00 0.00 +0.067 C BRANCH 52 53 ATOM 53 C LIG 1 -3.622 -1.078 3.101 0.00 0.00 -0.045 A ATOM 54 C LIG 1 -4.412 -2.179 3.456 0.00 0.00 +0.004 A ATOM 55 C LIG 1 -5.009 -2.248 4.716 0.00 0.00 +0.000 A ATOM 56 C LIG 1 -4.832 -1.212 5.631 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -4.053 -0.110 5.288 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -3.446 -0.044 4.033 0.00 0.00 +0.004 A ENDBRANCH 52 53 ENDBRANCH 34 52 ENDBRANCH 32 34 ENDBRANCH 1 30 BRANCH 1 59 ATOM 59 C LIG 1 0.337 2.630 -0.938 0.00 0.00 +0.034 C BRANCH 59 61 ATOM 60 C LIG 1 0.491 3.003 -3.453 0.00 0.00 +0.007 C ATOM 61 C LIG 1 1.261 2.947 -2.132 0.00 0.00 -0.015 C ATOM 62 C LIG 1 1.977 4.281 -1.897 0.00 0.00 +0.007 C ENDBRANCH 59 61 ENDBRANCH 1 59 TORSDOF 22