REMARK Name = BDB042866 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.996 -2.184 2.173 0.00 0.00 +0.280 A ATOM 2 C LIG 1 1.903 -2.014 1.310 0.00 0.00 +0.187 A ATOM 3 N LIG 1 1.200 -3.091 0.902 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 1.625 -4.277 1.372 0.00 0.00 +0.247 A ATOM 5 N LIG 1 2.649 -4.476 2.227 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 3.351 -3.403 2.645 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 1.514 -0.717 0.889 0.00 0.00 -0.310 N ATOM 8 C LIG 1 0.710 -0.681 -0.357 0.00 0.00 +0.116 C ATOM 9 C LIG 1 -0.689 -0.211 0.061 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -1.892 -0.808 -0.716 0.00 0.00 +0.094 C ATOM 11 N LIG 1 -1.808 0.351 -1.629 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 -1.145 1.137 -0.566 0.00 0.00 +0.094 C ATOM 13 C LIG 1 -0.719 -0.286 1.580 0.00 0.00 +0.030 C ATOM 14 C LIG 1 0.741 -0.040 1.947 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 -3.091 0.938 -2.068 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 -3.491 0.358 -3.465 0.00 0.00 -0.000 C ATOM 17 C LIG 1 -3.897 -1.118 -3.446 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -2.382 0.570 -4.508 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 -4.263 0.922 -1.045 0.00 0.00 +0.021 C BRANCH 19 20 ATOM 20 C LIG 1 -5.487 1.735 -1.493 0.00 0.00 +0.027 C BRANCH 20 21 ATOM 21 C LIG 1 -6.573 2.004 -0.412 0.00 0.00 +0.029 C ATOM 22 C LIG 1 -6.044 2.893 0.729 0.00 0.00 +0.031 C ATOM 23 C LIG 1 -7.710 2.797 -1.100 0.00 0.00 +0.031 C BRANCH 21 24 ATOM 24 N LIG 1 -7.173 0.751 0.084 0.00 0.00 -0.311 N ATOM 25 H LIG 1 -7.957 0.390 -0.447 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -6.622 -0.107 1.011 0.00 0.00 +0.210 C ATOM 27 O LIG 1 -5.566 0.076 1.605 0.00 0.00 -0.276 OA ATOM 28 C LIG 1 -7.443 -1.352 1.227 0.00 0.00 +0.109 C ENDBRANCH 21 24 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 29 ATOM 29 O LIG 1 3.691 -1.061 2.602 0.00 0.00 -0.434 OA BRANCH 29 31 ATOM 30 C LIG 1 5.971 -1.299 1.809 0.00 0.00 +0.082 A ATOM 31 C LIG 1 5.029 -1.256 2.846 0.00 0.00 +0.143 A ATOM 32 C LIG 1 5.448 -1.337 4.178 0.00 0.00 +0.050 A ATOM 33 C LIG 1 6.801 -1.526 4.464 0.00 0.00 +0.042 A ATOM 34 C LIG 1 7.719 -1.632 3.423 0.00 0.00 +0.124 A ATOM 35 F LIG 1 9.014 -1.828 3.708 0.00 0.00 -0.205 F ATOM 36 C LIG 1 7.319 -1.532 2.095 0.00 0.00 +0.055 A BRANCH 30 38 ATOM 37 N LIG 1 5.248 -0.034 -0.216 0.00 0.00 -0.295 N ATOM 38 C LIG 1 5.556 -1.249 0.402 0.00 0.00 +0.250 C ATOM 39 O LIG 1 5.501 -2.335 -0.174 0.00 0.00 -0.270 OA BRANCH 37 40 ATOM 40 C LIG 1 5.533 1.337 0.265 0.00 0.00 +0.070 C ATOM 41 C LIG 1 4.599 1.807 1.375 0.00 0.00 +0.028 C ATOM 42 C LIG 1 7.000 1.579 0.612 0.00 0.00 +0.028 C ENDBRANCH 37 40 BRANCH 37 44 ATOM 43 C LIG 1 5.720 -0.080 -2.647 0.00 0.00 +0.024 C ATOM 44 C LIG 1 4.662 -0.136 -1.555 0.00 0.00 +0.105 C ENDBRANCH 37 44 ENDBRANCH 30 38 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 12