REMARK Name = BDB042186 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.932 -1.388 0.524 0.00 0.00 -0.296 NA ATOM 2 C LIG 1 -2.216 -2.117 0.493 0.00 0.00 +0.100 C ATOM 3 C LIG 1 -3.429 -1.159 0.463 0.00 0.00 +0.100 C ATOM 4 N LIG 1 -3.369 -0.253 -0.698 0.00 0.00 -0.289 NA ATOM 5 C LIG 1 -2.099 0.494 -0.667 0.00 0.00 +0.100 C ATOM 6 C LIG 1 -0.876 -0.453 -0.619 0.00 0.00 +0.100 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.193 -2.336 0.510 0.00 0.00 +0.119 C BRANCH 7 14 ATOM 8 N LIG 1 5.951 -0.385 0.202 0.00 0.00 -0.282 N ATOM 9 C LIG 1 5.316 0.079 1.345 0.00 0.00 +0.248 C ATOM 10 O LIG 1 5.758 0.808 2.211 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 3.954 -0.466 1.325 0.00 0.00 +0.042 A ATOM 12 C LIG 1 3.784 -1.162 0.131 0.00 0.00 -0.018 A ATOM 13 C LIG 1 2.575 -1.775 -0.156 0.00 0.00 +0.010 A ATOM 14 C LIG 1 1.532 -1.677 0.783 0.00 0.00 -0.033 A ATOM 15 C LIG 1 1.735 -0.965 1.992 0.00 0.00 +0.005 A ATOM 16 C LIG 1 2.955 -0.347 2.270 0.00 0.00 +0.014 A ATOM 17 C LIG 1 5.030 -1.084 -0.684 0.00 0.00 +0.144 C BRANCH 8 24 ATOM 18 O LIG 1 10.467 2.660 -0.635 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 9.504 1.921 -0.450 0.00 0.00 +0.219 C ATOM 20 N LIG 1 8.249 2.279 -0.875 0.00 0.00 -0.255 N ATOM 21 H LIG 1 8.171 3.187 -1.313 0.00 0.00 +0.158 HD ATOM 22 C LIG 1 7.111 1.505 -0.893 0.00 0.00 +0.240 C ATOM 23 O LIG 1 6.100 1.902 -1.473 0.00 0.00 -0.273 OA ATOM 24 C LIG 1 7.240 0.103 -0.278 0.00 0.00 +0.163 C ATOM 25 C LIG 1 8.341 0.081 0.783 0.00 0.00 +0.041 C ATOM 26 C LIG 1 9.648 0.548 0.162 0.00 0.00 +0.098 C ENDBRANCH 8 24 ENDBRANCH 7 14 ENDBRANCH 1 7 BRANCH 4 27 ATOM 27 C LIG 1 -4.553 0.613 -0.903 0.00 0.00 +0.118 C BRANCH 27 28 ATOM 28 C LIG 1 -5.719 -0.105 -1.613 0.00 0.00 -0.020 A ATOM 29 C LIG 1 -5.582 -1.386 -2.178 0.00 0.00 +0.044 A ATOM 30 C LIG 1 -6.645 -1.989 -2.851 0.00 0.00 +0.126 A ATOM 31 F LIG 1 -6.484 -3.215 -3.366 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -7.860 -1.341 -3.003 0.00 0.00 +0.076 A ATOM 33 C LIG 1 -7.998 -0.066 -2.481 0.00 0.00 +0.126 A ATOM 34 F LIG 1 -9.158 0.587 -2.633 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -6.949 0.556 -1.804 0.00 0.00 +0.044 A ENDBRANCH 27 28 BRANCH 27 36 ATOM 36 C LIG 1 -4.969 1.417 0.333 0.00 0.00 -0.020 A ATOM 37 C LIG 1 -5.807 0.879 1.328 0.00 0.00 +0.044 A ATOM 38 C LIG 1 -6.158 1.638 2.443 0.00 0.00 +0.126 A ATOM 39 F LIG 1 -6.956 1.101 3.375 0.00 0.00 -0.205 F ATOM 40 C LIG 1 -5.696 2.934 2.604 0.00 0.00 +0.076 A ATOM 41 C LIG 1 -4.870 3.471 1.628 0.00 0.00 +0.126 A ATOM 42 F LIG 1 -4.414 4.723 1.766 0.00 0.00 -0.205 F ATOM 43 C LIG 1 -4.505 2.733 0.504 0.00 0.00 +0.044 A ENDBRANCH 27 36 ENDBRANCH 4 27 TORSDOF 6