REMARK Name = BDB033873 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.192 -2.086 0.018 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.245 -3.164 0.563 0.00 0.00 +0.018 C ATOM 3 C LIG 1 0.895 -4.526 0.798 0.00 0.00 +0.006 C ATOM 4 C LIG 1 -0.156 -5.279 1.604 0.00 0.00 +0.000 C ATOM 5 C LIG 1 -0.866 -4.217 2.443 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -0.376 -2.863 1.931 0.00 0.00 +0.006 C ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 C LIG 1 0.425 -0.768 -0.200 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -0.278 -0.696 -1.383 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -0.534 -1.574 -1.819 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 0.422 0.128 0.644 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -1.209 0.409 -1.604 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -2.575 -0.075 -1.083 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -3.357 0.905 -0.520 0.00 0.00 -0.306 N ATOM 14 H LIG 1 -2.880 1.709 -0.126 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -2.949 -1.241 -1.216 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -4.617 0.574 0.129 0.00 0.00 +0.117 C ATOM 17 C LIG 1 -5.456 1.833 0.226 0.00 0.00 -0.022 A ATOM 18 C LIG 1 -5.560 2.524 1.451 0.00 0.00 -0.029 A ATOM 19 C LIG 1 -6.319 3.704 1.509 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -6.942 4.204 0.366 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.823 3.529 -0.847 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.927 1.983 2.715 0.00 0.00 +0.116 C ATOM 23 N LIG 1 -3.878 0.987 2.473 0.00 0.00 -0.310 NA ATOM 24 H LIG 1 -3.634 0.542 3.356 0.00 0.00 +0.122 HD ATOM 25 C LIG 1 -6.083 2.350 -0.919 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -4.373 -0.036 1.534 0.00 0.00 +0.108 C ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 27 ATOM 27 C LIG 1 -1.289 0.739 -3.099 0.00 0.00 +0.032 C BRANCH 27 28 ATOM 28 C LIG 1 -1.975 2.082 -3.370 0.00 0.00 +0.003 C BRANCH 28 29 ATOM 29 C LIG 1 -1.912 2.445 -4.857 0.00 0.00 +0.015 C BRANCH 29 30 ATOM 30 C LIG 1 -2.554 3.798 -5.167 0.00 0.00 +0.077 C BRANCH 30 31 ATOM 31 N LIG 1 -1.817 4.897 -4.553 0.00 0.00 -0.330 NA ATOM 32 H LIG 1 -2.257 5.780 -4.808 0.00 0.00 +0.118 HD ATOM 33 H LIG 1 -0.873 4.930 -4.934 0.00 0.00 +0.118 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 11 27 ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 1 35 ATOM 34 C LIG 1 3.574 -2.262 0.703 0.00 0.00 +0.234 C ATOM 35 N LIG 1 2.306 -1.775 0.905 0.00 0.00 -0.302 N ATOM 36 H LIG 1 2.179 -0.949 1.486 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 3.842 -3.121 -0.139 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 4.662 -1.620 1.585 0.00 0.00 +0.163 C BRANCH 38 40 ATOM 39 C LIG 1 5.481 -3.406 3.077 0.00 0.00 +0.213 C ATOM 40 N LIG 1 5.617 -2.683 1.909 0.00 0.00 -0.304 N ATOM 41 H LIG 1 5.960 -3.201 1.107 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 4.727 -3.082 3.986 0.00 0.00 -0.276 OA BRANCH 39 44 ATOM 43 C LIG 1 6.227 -5.417 4.404 0.00 0.00 +0.013 C ATOM 44 C LIG 1 6.382 -4.625 3.118 0.00 0.00 +0.092 C ENDBRANCH 39 44 ENDBRANCH 38 40 BRANCH 38 45 ATOM 45 C LIG 1 5.364 -0.491 0.815 0.00 0.00 +0.067 C BRANCH 45 46 ATOM 46 C LIG 1 4.454 0.653 0.441 0.00 0.00 -0.045 A ATOM 47 C LIG 1 4.028 0.815 -0.887 0.00 0.00 +0.012 A ATOM 48 C LIG 1 3.143 1.844 -1.249 0.00 0.00 -0.018 A ATOM 49 C LIG 1 2.674 2.732 -0.257 0.00 0.00 -0.018 A ATOM 50 C LIG 1 1.777 3.752 -0.616 0.00 0.00 +0.008 A ATOM 51 C LIG 1 1.354 3.898 -1.938 0.00 0.00 +0.001 A ATOM 52 C LIG 1 1.822 3.028 -2.917 0.00 0.00 +0.001 A ATOM 53 C LIG 1 3.109 2.571 1.068 0.00 0.00 +0.009 A ATOM 54 C LIG 1 2.709 2.006 -2.575 0.00 0.00 +0.008 A ATOM 55 C LIG 1 3.991 1.544 1.413 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 34 38 ENDBRANCH 1 35 TORSDOF 16