REMARK Name = BDB064781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.994 -0.850 0.677 0.00 0.00 -0.339 N ATOM 2 H LIG 1 -1.288 -0.553 -0.253 0.00 0.00 +0.146 HD ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 4.613 -1.205 1.214 0.00 0.00 +0.131 A ATOM 4 C LIG 1 3.211 -1.109 1.050 0.00 0.00 +0.042 A ATOM 5 C LIG 1 2.424 -0.942 2.206 0.00 0.00 +0.076 A ATOM 6 C LIG 1 1.041 -0.846 2.071 0.00 0.00 +0.051 A ATOM 7 C LIG 1 0.390 -0.879 0.832 0.00 0.00 +0.029 A ATOM 8 C LIG 1 1.180 -1.081 -0.301 0.00 0.00 +0.024 A ATOM 9 N LIG 1 2.957 -0.872 3.438 0.00 0.00 -0.255 NA ATOM 10 C LIG 1 4.296 -0.968 3.557 0.00 0.00 +0.115 A ATOM 11 C LIG 1 2.569 -1.183 -0.201 0.00 0.00 +0.015 A ATOM 12 C LIG 1 5.159 -1.132 2.491 0.00 0.00 +0.066 A BRANCH 3 13 ATOM 13 O LIG 1 5.348 -1.369 0.065 0.00 0.00 -0.489 OA BRANCH 13 14 ATOM 14 C LIG 1 6.770 -1.460 0.191 0.00 0.00 +0.252 C BRANCH 14 15 ATOM 15 C LIG 1 7.365 -1.639 -1.204 0.00 0.00 +0.188 C BRANCH 15 18 ATOM 16 C LIG 1 10.761 -0.476 -1.351 0.00 0.00 +0.095 A ATOM 17 N LIG 1 9.466 -0.475 -1.389 0.00 0.00 -0.168 NA ATOM 18 N LIG 1 8.822 -1.677 -1.180 0.00 0.00 -0.226 N ATOM 19 C LIG 1 9.475 -2.862 -0.866 0.00 0.00 +0.267 A ATOM 20 O LIG 1 8.917 -3.922 -0.598 0.00 0.00 -0.266 OA ATOM 21 C LIG 1 10.952 -2.804 -0.860 0.00 0.00 +0.074 A ATOM 22 C LIG 1 11.599 -1.660 -1.095 0.00 0.00 +0.035 A BRANCH 16 27 ATOM 23 C LIG 1 11.723 4.314 -2.283 0.00 0.00 +0.172 C ATOM 24 N LIG 1 11.861 2.908 -1.987 0.00 0.00 -0.274 N ATOM 25 N LIG 1 13.086 2.383 -1.819 0.00 0.00 -0.179 NA ATOM 26 C LIG 1 12.841 1.094 -1.569 0.00 0.00 +0.144 A ATOM 27 C LIG 1 11.460 0.777 -1.572 0.00 0.00 +0.039 A ATOM 28 C LIG 1 10.861 1.995 -1.848 0.00 0.00 +0.118 A ENDBRANCH 16 27 ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 3 13 ENDBRANCH 1 7 BRANCH 1 29 ATOM 29 C LIG 1 -1.892 -0.382 1.741 0.00 0.00 +0.089 C ATOM 30 C LIG 1 -3.356 -0.593 1.314 0.00 0.00 +0.130 C ATOM 31 N LIG 1 -3.697 0.613 0.562 0.00 0.00 -0.296 N ATOM 32 C LIG 1 -4.832 0.850 -0.184 0.00 0.00 +0.249 C ATOM 33 O LIG 1 -5.104 1.937 -0.685 0.00 0.00 -0.270 OA ATOM 34 C LIG 1 -2.721 1.663 0.788 0.00 0.00 +0.110 C ATOM 35 C LIG 1 -1.828 1.138 1.905 0.00 0.00 +0.042 C BRANCH 32 36 ATOM 36 C LIG 1 -5.793 -0.248 -0.355 0.00 0.00 +0.072 A ATOM 37 C LIG 1 -5.495 -1.317 -1.192 0.00 0.00 +0.135 A ATOM 38 F LIG 1 -4.317 -1.388 -1.827 0.00 0.00 -0.205 F ATOM 39 C LIG 1 -6.417 -2.342 -1.369 0.00 0.00 +0.039 A ATOM 40 C LIG 1 -7.653 -2.285 -0.719 0.00 0.00 +0.007 A ATOM 41 C LIG 1 -7.984 -1.191 0.100 0.00 0.00 -0.041 A ATOM 42 C LIG 1 -7.034 -0.174 0.287 0.00 0.00 +0.020 A BRANCH 41 43 ATOM 43 C LIG 1 -9.322 -1.161 0.806 0.00 0.00 +0.093 C BRANCH 43 44 ATOM 44 C LIG 1 -9.970 0.216 0.866 0.00 0.00 +0.074 A ATOM 45 C LIG 1 -10.603 0.796 -0.346 0.00 0.00 +0.011 A ATOM 46 C LIG 1 -11.176 2.060 -0.220 0.00 0.00 +0.050 A ATOM 47 C LIG 1 -11.792 2.677 -1.316 0.00 0.00 +0.014 A ATOM 48 C LIG 1 -11.832 2.024 -2.546 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -11.260 0.759 -2.679 0.00 0.00 +0.001 A ATOM 50 C LIG 1 -11.130 2.743 1.082 0.00 0.00 +0.272 A ATOM 51 O LIG 1 -11.632 3.850 1.243 0.00 0.00 -0.266 OA ATOM 52 N LIG 1 -10.499 2.067 2.097 0.00 0.00 -0.242 N ATOM 53 H LIG 1 -10.454 2.527 3.002 0.00 0.00 +0.192 HD ATOM 54 C LIG 1 -10.647 0.143 -1.584 0.00 0.00 +0.010 A ATOM 55 N LIG 1 -9.931 0.835 2.010 0.00 0.00 -0.175 NA ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 32 36 ENDBRANCH 1 29 TORSDOF 10