REMARK Name = BDB044269 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.584 -1.920 2.878 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.739 -1.596 0.694 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.499 -2.362 1.817 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.258 -2.971 2.100 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.034 -0.635 0.379 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.936 -2.046 -0.175 0.00 0.00 +0.161 C BRANCH 6 8 ATOM 7 C LIG 1 -4.402 -0.070 -0.038 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -3.488 -0.822 -0.756 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -2.851 -0.296 -1.346 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -4.971 -0.500 0.966 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -4.594 1.374 -0.562 0.00 0.00 +0.161 C BRANCH 11 13 ATOM 12 C LIG 1 -7.028 1.766 -0.704 0.00 0.00 +0.233 C ATOM 13 N LIG 1 -5.833 1.911 -0.020 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -5.967 1.832 0.989 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -7.091 1.388 -1.869 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -8.263 2.163 0.163 0.00 0.00 +0.091 C ATOM 17 C LIG 1 -8.267 3.682 0.369 0.00 0.00 +0.037 C BRANCH 16 18 ATOM 18 N LIG 1 -8.078 1.534 1.504 0.00 0.00 -0.318 NA ATOM 19 H LIG 1 -8.077 0.519 1.389 0.00 0.00 +0.119 HD ATOM 20 H LIG 1 -8.891 1.747 2.084 0.00 0.00 +0.119 HD ENDBRANCH 16 18 BRANCH 16 22 ATOM 21 C LIG 1 -10.066 2.393 -1.690 0.00 0.00 +0.006 C ATOM 22 C LIG 1 -9.584 1.642 -0.450 0.00 0.00 +0.028 C ENDBRANCH 16 22 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 23 ATOM 23 C LIG 1 -3.374 2.260 -0.218 0.00 0.00 +0.012 C ATOM 24 C LIG 1 -3.182 2.471 1.287 0.00 0.00 +0.009 C ATOM 25 C LIG 1 -3.466 3.614 -0.927 0.00 0.00 +0.009 C ENDBRANCH 11 23 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 26 ATOM 26 C LIG 1 -2.557 -3.072 -1.265 0.00 0.00 +0.012 C ATOM 27 C LIG 1 -1.472 -2.583 -2.229 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -2.156 -4.422 -0.666 0.00 0.00 +0.009 C ENDBRANCH 6 26 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 29 ATOM 29 C LIG 1 0.900 -1.716 2.443 0.00 0.00 +0.143 C BRANCH 29 30 ATOM 30 O LIG 1 1.042 -0.368 1.942 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 0.387 -0.267 1.217 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 1.402 -2.671 1.359 0.00 0.00 +0.129 C BRANCH 32 33 ATOM 33 C LIG 1 2.907 -2.564 1.240 0.00 0.00 +0.216 C ATOM 34 N LIG 1 3.324 -1.701 0.258 0.00 0.00 -0.304 N ATOM 35 H LIG 1 2.643 -1.041 -0.116 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 3.669 -3.196 1.963 0.00 0.00 -0.276 OA BRANCH 34 37 ATOM 37 C LIG 1 4.724 -1.344 0.059 0.00 0.00 +0.156 C ATOM 38 C LIG 1 5.492 -2.465 -0.625 0.00 0.00 +0.038 C BRANCH 37 39 ATOM 39 C LIG 1 4.742 -0.054 -0.789 0.00 0.00 +0.233 C ATOM 40 N LIG 1 5.960 0.583 -0.906 0.00 0.00 -0.308 N ATOM 41 H LIG 1 6.798 0.085 -0.615 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 3.729 0.399 -1.331 0.00 0.00 -0.274 OA BRANCH 40 43 ATOM 43 C LIG 1 6.105 1.833 -1.663 0.00 0.00 +0.102 C BRANCH 43 44 ATOM 44 C LIG 1 6.146 1.605 -3.208 0.00 0.00 +0.145 C BRANCH 44 45 ATOM 45 O LIG 1 5.050 0.793 -3.677 0.00 0.00 -0.389 OA ATOM 46 H LIG 1 4.301 0.914 -3.044 0.00 0.00 +0.210 HD ENDBRANCH 44 45 BRANCH 44 47 ATOM 47 C LIG 1 7.425 0.975 -3.749 0.00 0.00 +0.153 C BRANCH 47 48 ATOM 48 C LIG 1 7.639 -0.398 -3.174 0.00 0.00 +0.307 C ATOM 49 O LIG 1 8.573 -0.690 -2.441 0.00 0.00 -0.251 OA BRANCH 48 50 ATOM 50 O LIG 1 6.670 -1.276 -3.513 0.00 0.00 -0.481 OA ATOM 51 H LIG 1 5.912 -0.807 -3.945 0.00 0.00 +0.295 HD ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 43 44 BRANCH 43 52 ATOM 52 C LIG 1 7.297 2.637 -1.107 0.00 0.00 +0.028 C BRANCH 52 53 ATOM 53 C LIG 1 7.517 4.028 -1.738 0.00 0.00 -0.015 C ATOM 54 C LIG 1 6.317 4.954 -1.537 0.00 0.00 +0.007 C ATOM 55 C LIG 1 8.771 4.672 -1.141 0.00 0.00 +0.007 C ENDBRANCH 52 53 ENDBRANCH 43 52 ENDBRANCH 40 43 ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 1 29 BRANCH 1 56 ATOM 56 C LIG 1 -0.790 -2.717 4.189 0.00 0.00 +0.028 C BRANCH 56 57 ATOM 57 C LIG 1 -0.388 -4.199 4.336 0.00 0.00 -0.015 C ATOM 58 C LIG 1 1.113 -4.409 4.535 0.00 0.00 +0.007 C ATOM 59 C LIG 1 -0.947 -5.120 3.256 0.00 0.00 +0.007 C ENDBRANCH 56 57 ENDBRANCH 1 56 TORSDOF 26