REMARK Name = BDB064060 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.325 -0.993 0.614 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -1.769 0.133 1.314 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -3.119 0.249 1.657 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -4.041 -0.756 1.316 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -3.579 -1.877 0.608 0.00 0.00 +0.006 A ATOM 6 C LIG 1 -2.232 -1.992 0.251 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 1.005 -0.800 1.199 0.00 0.00 -0.282 N ATOM 8 H LIG 1 0.630 -0.662 2.128 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 0.098 -1.127 0.207 0.00 0.00 +0.248 C ATOM 10 O LIG 1 0.346 -1.533 -0.920 0.00 0.00 -0.270 OA BRANCH 7 14 ATOM 11 C LIG 1 5.218 -0.514 1.002 0.00 0.00 +0.037 A ATOM 12 C LIG 1 4.485 -0.719 -0.172 0.00 0.00 +0.015 A ATOM 13 C LIG 1 3.089 -0.826 -0.132 0.00 0.00 +0.024 A ATOM 14 C LIG 1 2.407 -0.734 1.080 0.00 0.00 +0.034 A ATOM 15 C LIG 1 3.143 -0.544 2.257 0.00 0.00 +0.024 A ATOM 16 C LIG 1 4.539 -0.446 2.223 0.00 0.00 +0.015 A BRANCH 11 19 ATOM 17 N LIG 1 7.335 0.295 1.917 0.00 0.00 -0.311 N ATOM 18 H LIG 1 6.790 0.797 2.603 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 6.701 -0.396 0.904 0.00 0.00 +0.244 C ATOM 20 O LIG 1 7.294 -0.860 -0.064 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 8.769 0.484 1.935 0.00 0.00 +0.104 C BRANCH 21 22 ATOM 22 C LIG 1 9.206 1.862 1.437 0.00 0.00 +0.019 C BRANCH 22 23 ATOM 23 C LIG 1 9.067 2.064 -0.077 0.00 0.00 +0.002 C BRANCH 23 24 ATOM 24 C LIG 1 7.728 2.686 -0.483 0.00 0.00 +0.001 C BRANCH 24 25 ATOM 25 C LIG 1 7.585 2.872 -1.999 0.00 0.00 +0.015 C BRANCH 25 26 ATOM 26 C LIG 1 6.902 1.711 -2.731 0.00 0.00 +0.077 C BRANCH 26 27 ATOM 27 N LIG 1 7.653 0.466 -2.721 0.00 0.00 -0.330 NA ATOM 28 H LIG 1 8.645 0.652 -2.841 0.00 0.00 +0.118 HD ATOM 29 H LIG 1 7.574 0.008 -1.800 0.00 0.00 +0.118 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 11 19 ENDBRANCH 7 14 ENDBRANCH 1 9 BRANCH 4 30 ATOM 30 C LIG 1 -5.500 -0.548 1.674 0.00 0.00 +0.143 C BRANCH 30 31 ATOM 31 N LIG 1 -6.335 -1.760 1.649 0.00 0.00 -0.290 N ATOM 32 C LIG 1 -7.339 -1.962 0.689 0.00 0.00 +0.247 C ATOM 33 O LIG 1 -8.191 -2.846 0.708 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -7.416 -1.039 -0.459 0.00 0.00 +0.040 A ATOM 35 C LIG 1 -6.518 -1.172 -1.521 0.00 0.00 +0.060 A ATOM 36 C LIG 1 -6.610 -0.307 -2.611 0.00 0.00 +0.143 A ATOM 37 O LIG 1 -5.692 -0.499 -3.602 0.00 0.00 -0.481 OA ATOM 38 C LIG 1 -5.798 0.363 -4.722 0.00 0.00 +0.325 C ATOM 39 C LIG 1 -6.879 1.440 -4.806 0.00 0.00 +0.255 C ATOM 40 N LIG 1 -7.718 1.528 -3.732 0.00 0.00 -0.280 N ATOM 41 H LIG 1 -8.443 2.232 -3.780 0.00 0.00 +0.155 HD ATOM 42 O LIG 1 -7.001 2.193 -5.769 0.00 0.00 -0.272 OA ATOM 43 C LIG 1 -7.608 0.670 -2.641 0.00 0.00 +0.076 A ATOM 44 C LIG 1 -8.516 0.789 -1.586 0.00 0.00 +0.028 A ATOM 45 C LIG 1 -8.427 -0.074 -0.492 0.00 0.00 +0.015 A ENDBRANCH 32 34 BRANCH 31 46 ATOM 46 C LIG 1 -6.151 -2.653 2.788 0.00 0.00 +0.077 C ATOM 47 C LIG 1 -7.301 -3.173 3.605 0.00 0.00 +0.024 C ATOM 48 C LIG 1 -6.478 -4.121 2.775 0.00 0.00 +0.024 C ENDBRANCH 31 46 ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 14