REMARK Name = BDB008203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.020 1.059 -1.171 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.376 -0.983 -0.823 0.00 0.00 +0.237 C ATOM 3 N LIG 1 -2.122 0.341 -0.536 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.407 0.698 0.369 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.690 -1.611 -1.636 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.515 -1.681 -0.000 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 N LIG 1 -4.118 -2.717 -0.883 0.00 0.00 -0.301 N ATOM 8 H LIG 1 -3.757 -3.654 -0.755 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -4.648 -2.464 -2.135 0.00 0.00 +0.216 C ATOM 10 O LIG 1 -4.789 -1.340 -2.606 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.035 -3.733 -2.896 0.00 0.00 +0.069 C ATOM 12 C LIG 1 -5.866 -3.400 -4.137 0.00 0.00 +0.017 C ATOM 13 C LIG 1 -3.794 -4.531 -3.296 0.00 0.00 +0.017 C ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -2.802 -2.482 1.145 0.00 0.00 +0.032 C ATOM 15 C LIG 1 -2.106 -1.672 2.233 0.00 0.00 +0.006 C ENDBRANCH 6 14 BRANCH 6 17 ATOM 16 C LIG 1 -5.462 0.094 -0.255 0.00 0.00 +0.006 C ATOM 17 C LIG 1 -4.586 -0.760 0.650 0.00 0.00 +0.032 C ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 0.084 1.284 -0.116 0.00 0.00 +0.234 C ATOM 19 N LIG 1 1.309 1.650 -0.646 0.00 0.00 -0.300 N ATOM 20 H LIG 1 1.485 1.252 -1.565 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -0.140 1.206 1.093 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 2.516 1.736 0.196 0.00 0.00 +0.111 C ATOM 23 C LIG 1 3.617 2.474 -0.583 0.00 0.00 +0.035 C ATOM 24 C LIG 1 4.525 3.069 0.478 0.00 0.00 +0.003 C ATOM 25 C LIG 1 3.603 3.428 1.632 0.00 0.00 +0.003 C ATOM 26 C LIG 1 2.321 2.612 1.445 0.00 0.00 +0.035 C BRANCH 22 27 ATOM 27 C LIG 1 2.965 0.262 0.451 0.00 0.00 +0.237 C ATOM 28 N LIG 1 3.767 0.024 1.540 0.00 0.00 -0.303 N ATOM 29 H LIG 1 3.957 0.751 2.214 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 2.680 -0.628 -0.355 0.00 0.00 -0.273 OA BRANCH 28 31 ATOM 31 C LIG 1 4.211 -1.318 1.885 0.00 0.00 +0.134 C BRANCH 31 32 ATOM 32 C LIG 1 5.605 -1.635 1.350 0.00 0.00 -0.023 A ATOM 33 C LIG 1 5.937 -2.970 1.054 0.00 0.00 +0.006 A ATOM 34 C LIG 1 7.207 -3.307 0.581 0.00 0.00 +0.000 A ATOM 35 C LIG 1 8.170 -2.316 0.403 0.00 0.00 +0.000 A ATOM 36 C LIG 1 7.864 -0.989 0.700 0.00 0.00 +0.000 A ATOM 37 C LIG 1 6.593 -0.651 1.171 0.00 0.00 +0.006 A ENDBRANCH 31 32 BRANCH 31 38 ATOM 38 C LIG 1 4.050 -1.526 3.388 0.00 0.00 -0.023 A ATOM 39 C LIG 1 5.070 -1.235 4.307 0.00 0.00 +0.006 A ATOM 40 C LIG 1 4.873 -1.429 5.678 0.00 0.00 +0.000 A ATOM 41 C LIG 1 3.653 -1.907 6.151 0.00 0.00 +0.000 A ATOM 42 C LIG 1 2.622 -2.179 5.255 0.00 0.00 +0.000 A ATOM 43 C LIG 1 2.815 -1.982 3.885 0.00 0.00 +0.006 A ENDBRANCH 31 38 ENDBRANCH 28 31 ENDBRANCH 22 27 ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 44 ATOM 44 C LIG 1 -1.497 2.414 -1.714 0.00 0.00 +0.033 C BRANCH 44 45 ATOM 45 C LIG 1 -2.506 2.256 -2.863 0.00 0.00 +0.023 C BRANCH 45 46 ATOM 46 C LIG 1 -2.942 3.595 -3.458 0.00 0.00 +0.115 C BRANCH 46 47 ATOM 47 N LIG 1 -3.807 4.321 -2.543 0.00 0.00 -0.356 N ATOM 48 H LIG 1 -3.551 4.235 -1.567 0.00 0.00 +0.162 HD BRANCH 47 49 ATOM 49 C LIG 1 -4.350 5.525 -2.817 0.00 0.00 +0.188 C ATOM 50 N LIG 1 -4.383 6.154 -3.931 0.00 0.00 -0.269 NA ATOM 51 H LIG 1 -3.922 5.597 -4.653 0.00 0.00 +0.190 HD BRANCH 49 52 ATOM 52 N LIG 1 -4.948 6.058 -1.736 0.00 0.00 -0.370 N ATOM 53 H LIG 1 -5.474 6.876 -2.027 0.00 0.00 +0.159 HD ATOM 54 H LIG 1 -5.561 5.399 -1.274 0.00 0.00 +0.159 HD ENDBRANCH 49 52 ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 18