REMARK Name = BDB041810 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.904 -1.835 0.394 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -4.330 -1.688 0.951 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.638 -0.324 1.631 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.551 -0.257 2.463 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.003 0.841 1.146 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.975 0.671 0.210 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.184 1.608 -0.456 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.697 1.062 -1.611 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.802 -0.253 -1.408 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.524 -0.549 -0.244 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 0.595 -2.586 1.794 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.501 -2.452 0.930 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.781 -2.084 1.404 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.939 -1.907 2.788 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.861 -2.066 3.660 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.400 -2.393 3.167 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 1.982 -2.853 1.254 0.00 0.00 +0.142 C BRANCH 17 19 ATOM 18 C LIG 1 3.334 -0.947 1.943 0.00 0.00 +0.244 C ATOM 19 N LIG 1 2.672 -1.609 0.916 0.00 0.00 -0.296 N ATOM 20 C LIG 1 2.399 -1.029 -0.392 0.00 0.00 +0.132 C ATOM 21 O LIG 1 3.655 -1.495 2.998 0.00 0.00 -0.270 OA BRANCH 18 24 ATOM 22 C LIG 1 2.572 2.822 1.619 0.00 0.00 +0.035 C ATOM 23 C LIG 1 2.569 1.327 1.659 0.00 0.00 -0.020 C ATOM 24 C LIG 1 3.637 0.508 1.769 0.00 0.00 +0.024 C BRANCH 24 25 ATOM 25 C LIG 1 5.066 0.916 2.030 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 5.989 0.950 0.896 0.00 0.00 -0.296 NA ATOM 27 C LIG 1 5.633 1.847 -0.197 0.00 0.00 +0.100 C ATOM 28 C LIG 1 6.807 2.039 -1.199 0.00 0.00 +0.100 C ATOM 29 N LIG 1 7.790 0.939 -1.221 0.00 0.00 -0.293 NA ATOM 30 C LIG 1 7.129 -0.349 -0.970 0.00 0.00 +0.100 C ATOM 31 C LIG 1 6.424 -0.370 0.417 0.00 0.00 +0.100 C BRANCH 29 32 ATOM 32 C LIG 1 8.664 1.047 -2.409 0.00 0.00 +0.108 C ATOM 33 C LIG 1 9.741 -0.050 -2.432 0.00 0.00 +0.181 C ATOM 34 O LIG 1 8.993 -0.809 -3.424 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 8.143 0.346 -3.671 0.00 0.00 +0.181 C ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 36 ATOM 36 C LIG 1 -1.679 2.865 -0.026 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -1.553 3.161 1.337 0.00 0.00 +0.028 A ATOM 38 C LIG 1 -1.011 4.385 1.736 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -0.566 5.301 0.785 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -0.661 4.998 -0.573 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -1.206 3.779 -0.980 0.00 0.00 +0.028 A ENDBRANCH 7 36 BRANCH 2 42 ATOM 42 N LIG 1 -5.345 -1.833 -0.102 0.00 0.00 -0.297 N ATOM 43 H LIG 1 -5.669 -1.009 -0.606 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 -6.100 -2.984 -0.256 0.00 0.00 +0.282 C ATOM 45 O LIG 1 -5.844 -4.026 0.337 0.00 0.00 -0.267 OA BRANCH 44 46 ATOM 46 C LIG 1 -7.271 -2.839 -1.205 0.00 0.00 +0.216 A ATOM 47 N LIG 1 -8.082 -3.898 -1.382 0.00 0.00 -0.219 NA ATOM 48 C LIG 1 -9.140 -3.726 -2.217 0.00 0.00 +0.147 A ATOM 49 C LIG 1 -9.355 -2.524 -2.877 0.00 0.00 +0.052 A ATOM 50 C LIG 1 -8.457 -1.509 -2.632 0.00 0.00 +0.115 A ATOM 51 N LIG 1 -7.407 -1.631 -1.803 0.00 0.00 -0.232 NA BRANCH 48 52 ATOM 52 C LIG 1 -10.084 -4.894 -2.469 0.00 0.00 +0.434 C ATOM 53 F LIG 1 -10.339 -5.648 -1.364 0.00 0.00 -0.164 F ATOM 54 F LIG 1 -9.611 -5.751 -3.418 0.00 0.00 -0.164 F ATOM 55 F LIG 1 -11.309 -4.489 -2.924 0.00 0.00 -0.164 F ENDBRANCH 48 52 ENDBRANCH 44 46 ENDBRANCH 2 42 BRANCH 5 56 ATOM 56 C LIG 1 -4.695 2.105 1.414 0.00 0.00 +0.112 C ATOM 57 C LIG 1 -5.848 2.330 0.442 0.00 0.00 +0.025 C ENDBRANCH 5 56 TORSDOF 12