REMARK Name = BDB042889 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.461 -1.524 -0.760 0.00 0.00 +0.187 A ATOM 2 C LIG 1 -3.699 -1.772 -0.148 0.00 0.00 +0.280 A ATOM 3 N LIG 1 -4.711 -2.391 -0.807 0.00 0.00 -0.106 NA ATOM 4 N LIG 1 -4.510 -2.778 -2.081 0.00 0.00 -0.134 NA ATOM 5 C LIG 1 -3.305 -2.541 -2.633 0.00 0.00 +0.247 A ATOM 6 N LIG 1 -2.268 -1.936 -2.034 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 11 ATOM 7 N LIG 1 2.606 0.422 0.912 0.00 0.00 -0.298 NA ATOM 8 C LIG 1 1.606 -0.646 1.125 0.00 0.00 +0.094 C ATOM 9 C LIG 1 0.695 0.104 0.109 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -0.118 -0.777 -0.829 0.00 0.00 +0.116 C ATOM 11 N LIG 1 -1.391 -0.918 -0.125 0.00 0.00 -0.310 N ATOM 12 C LIG 1 -1.581 0.161 0.853 0.00 0.00 +0.107 C ATOM 13 C LIG 1 -0.337 1.046 0.721 0.00 0.00 +0.030 C ATOM 14 C LIG 1 2.022 0.703 -0.417 0.00 0.00 +0.094 C BRANCH 7 15 ATOM 15 C LIG 1 4.024 0.013 0.860 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 4.683 0.169 2.270 0.00 0.00 -0.000 C ATOM 17 C LIG 1 4.543 1.600 2.809 0.00 0.00 +0.009 C ATOM 18 C LIG 1 4.173 -0.823 3.318 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 4.344 -1.355 0.194 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 5.835 -1.686 0.002 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 6.587 -0.658 -0.855 0.00 0.00 +0.084 C BRANCH 21 22 ATOM 22 N LIG 1 7.996 -1.026 -1.064 0.00 0.00 -0.303 NA ATOM 23 C LIG 1 8.152 -2.135 -2.007 0.00 0.00 +0.105 C BRANCH 22 24 ATOM 24 C LIG 1 8.818 0.135 -1.460 0.00 0.00 +0.112 C BRANCH 24 25 ATOM 25 C LIG 1 8.410 0.892 -2.740 0.00 0.00 +0.174 C BRANCH 25 27 ATOM 26 C LIG 1 9.251 3.078 -2.304 0.00 0.00 +0.194 C ATOM 27 O LIG 1 9.361 1.901 -3.092 0.00 0.00 -0.382 OA ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 2 28 ATOM 28 O LIG 1 -3.865 -1.446 1.192 0.00 0.00 -0.434 OA BRANCH 28 29 ATOM 29 C LIG 1 -5.129 -1.591 1.707 0.00 0.00 +0.143 A ATOM 30 C LIG 1 -6.068 -0.552 1.646 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -7.317 -0.698 2.254 0.00 0.00 +0.055 A ATOM 32 C LIG 1 -7.621 -1.893 2.895 0.00 0.00 +0.124 A ATOM 33 F LIG 1 -8.819 -2.043 3.474 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -6.697 -2.933 2.960 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -5.440 -2.779 2.376 0.00 0.00 +0.050 A BRANCH 30 36 ATOM 36 C LIG 1 -5.719 0.740 1.029 0.00 0.00 +0.251 C ATOM 37 N LIG 1 -6.388 1.167 -0.138 0.00 0.00 -0.292 N ATOM 38 O LIG 1 -4.862 1.405 1.609 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -6.053 2.544 -0.583 0.00 0.00 +0.070 C ATOM 40 C LIG 1 -4.794 2.588 -1.456 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -7.197 3.333 -1.218 0.00 0.00 +0.028 C ENDBRANCH 37 39 BRANCH 37 42 ATOM 42 C LIG 1 -7.179 0.225 -0.981 0.00 0.00 +0.070 C ATOM 43 C LIG 1 -8.685 0.490 -0.920 0.00 0.00 +0.028 C ATOM 44 C LIG 1 -6.694 0.106 -2.426 0.00 0.00 +0.028 C ENDBRANCH 37 42 ENDBRANCH 30 36 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 15