REMARK Name = BDB043631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.471 -0.011 -0.086 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.523 0.105 -1.222 0.00 0.00 -0.310 N ATOM 3 H LIG 1 1.011 0.195 -2.116 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.771 -0.245 -1.439 0.00 0.00 +0.215 C ATOM 5 O LIG 1 -1.129 -0.413 -2.606 0.00 0.00 -0.276 OA BRANCH 4 6 ATOM 6 C LIG 1 -1.740 -0.444 -0.298 0.00 0.00 +0.114 C BRANCH 6 7 ATOM 7 C LIG 1 -3.170 -0.261 -0.803 0.00 0.00 +0.113 C BRANCH 7 8 ATOM 8 N LIG 1 -4.140 -0.159 0.274 0.00 0.00 -0.313 N ATOM 9 H LIG 1 -3.835 -0.367 1.220 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -5.494 -0.006 0.172 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -6.183 -0.112 1.190 0.00 0.00 -0.274 OA BRANCH 10 12 ATOM 12 C LIG 1 -6.101 0.269 -1.217 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 N LIG 1 -6.355 -0.986 -1.958 0.00 0.00 -0.304 N ATOM 14 H LIG 1 -6.069 -0.952 -2.931 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 -7.352 -1.892 -1.782 0.00 0.00 +0.214 C ATOM 16 O LIG 1 -7.747 -2.506 -2.772 0.00 0.00 -0.276 OA BRANCH 15 17 ATOM 17 C LIG 1 -7.960 -2.102 -0.408 0.00 0.00 +0.094 C BRANCH 17 18 ATOM 18 C LIG 1 -8.922 -3.289 -0.322 0.00 0.00 -0.009 C BRANCH 18 19 ATOM 19 C LIG 1 -10.095 -3.419 -1.303 0.00 0.00 -0.076 C BRANCH 19 20 ATOM 20 N LIG 1 -11.158 -2.306 -1.279 0.00 0.00 +0.374 N ATOM 21 C LIG 1 -12.407 -2.857 -1.988 0.00 0.00 -0.093 C ATOM 22 C LIG 1 -10.710 -1.087 -2.069 0.00 0.00 -0.093 C ATOM 23 C LIG 1 -11.559 -1.909 0.129 0.00 0.00 -0.093 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 12 13 BRANCH 12 24 ATOM 24 C LIG 1 -7.331 1.183 -1.165 0.00 0.00 +0.067 C BRANCH 24 25 ATOM 25 C LIG 1 -7.012 2.624 -0.847 0.00 0.00 -0.045 A ATOM 26 C LIG 1 -7.057 3.073 0.483 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -6.790 4.406 0.788 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -6.464 5.304 -0.229 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -6.412 4.865 -1.553 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -6.681 3.530 -1.864 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 12 24 ENDBRANCH 10 12 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 C LIG 1 2.126 -1.439 -0.032 0.00 0.00 +0.143 C BRANCH 31 32 ATOM 32 O LIG 1 1.895 -2.144 -1.268 0.00 0.00 -0.389 OA ATOM 33 H LIG 1 0.981 -1.956 -1.549 0.00 0.00 +0.210 HD ENDBRANCH 31 32 BRANCH 31 34 ATOM 34 C LIG 1 3.662 -1.370 0.098 0.00 0.00 +0.129 C BRANCH 34 37 ATOM 35 N LIG 1 5.370 -0.493 1.674 0.00 0.00 -0.304 N ATOM 36 H LIG 1 5.633 -0.533 2.654 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 4.145 -1.059 1.493 0.00 0.00 +0.216 C ATOM 38 O LIG 1 3.472 -1.318 2.492 0.00 0.00 -0.276 OA BRANCH 35 39 ATOM 39 C LIG 1 6.459 -0.271 0.702 0.00 0.00 +0.162 C BRANCH 39 40 ATOM 40 C LIG 1 7.217 -1.605 0.478 0.00 0.00 +0.234 C ATOM 41 N LIG 1 8.200 -1.574 -0.493 0.00 0.00 -0.310 N ATOM 42 H LIG 1 8.447 -0.700 -0.924 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 6.953 -2.632 1.103 0.00 0.00 -0.274 OA BRANCH 41 44 ATOM 44 C LIG 1 9.070 -2.715 -0.724 0.00 0.00 +0.144 C BRANCH 44 45 ATOM 45 C LIG 1 10.237 -2.736 0.208 0.00 0.00 +0.027 A ATOM 46 C LIG 1 11.453 -2.115 -0.036 0.00 0.00 +0.124 A ATOM 47 N LIG 1 12.454 -2.121 0.856 0.00 0.00 -0.218 NA ATOM 48 C LIG 1 12.269 -2.800 2.003 0.00 0.00 +0.128 A ATOM 49 C LIG 1 13.379 -2.773 3.011 0.00 0.00 +0.088 C ATOM 50 N LIG 1 11.136 -3.435 2.336 0.00 0.00 -0.240 NA ATOM 51 C LIG 1 10.140 -3.373 1.435 0.00 0.00 +0.121 A BRANCH 46 52 ATOM 52 N LIG 1 11.716 -1.426 -1.220 0.00 0.00 -0.343 N ATOM 53 H LIG 1 11.077 -0.652 -1.349 0.00 0.00 +0.144 HD ATOM 54 H LIG 1 11.667 -2.056 -2.015 0.00 0.00 +0.144 HD ENDBRANCH 46 52 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 39 40 BRANCH 39 55 ATOM 55 C LIG 1 7.343 0.905 1.209 0.00 0.00 +0.015 C ATOM 56 C LIG 1 8.248 0.506 2.384 0.00 0.00 +0.010 C BRANCH 55 58 ATOM 57 C LIG 1 7.456 2.024 -1.113 0.00 0.00 +0.004 C ATOM 58 C LIG 1 8.199 1.638 0.153 0.00 0.00 +0.002 C ENDBRANCH 55 58 ENDBRANCH 39 55 ENDBRANCH 35 39 ENDBRANCH 34 37 ENDBRANCH 31 34 ENDBRANCH 1 31 BRANCH 1 59 ATOM 59 C LIG 1 0.979 0.479 1.296 0.00 0.00 +0.028 C BRANCH 59 60 ATOM 60 C LIG 1 0.881 2.009 1.512 0.00 0.00 -0.009 C ATOM 61 C LIG 1 2.271 2.685 1.493 0.00 0.00 +0.003 C ATOM 62 C LIG 1 2.454 3.642 0.319 0.00 0.00 +0.000 C ATOM 63 C LIG 1 1.396 4.747 0.332 0.00 0.00 +0.000 C ATOM 64 C LIG 1 0.002 4.244 0.711 0.00 0.00 +0.000 C ATOM 65 C LIG 1 -0.135 2.727 0.612 0.00 0.00 +0.003 C ENDBRANCH 59 60 ENDBRANCH 1 59 TORSDOF 25