REMARK Name = BDB033862 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.686 -0.814 -2.332 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.225 -2.039 -3.132 0.00 0.00 +0.018 C ATOM 3 C LIG 1 1.070 -2.318 -4.375 0.00 0.00 +0.006 C ATOM 4 C LIG 1 0.616 -3.710 -4.795 0.00 0.00 +0.000 C ATOM 5 C LIG 1 0.283 -4.441 -3.495 0.00 0.00 +0.000 C ATOM 6 C LIG 1 0.272 -3.380 -2.393 0.00 0.00 +0.006 C ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 C LIG 1 -0.231 -0.585 -1.112 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -1.462 -0.055 -1.407 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -1.687 0.243 -2.352 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 0.105 -0.895 0.032 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -2.451 0.253 -0.376 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -3.809 0.342 -1.103 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -4.913 0.206 -0.298 0.00 0.00 -0.307 N ATOM 14 H LIG 1 -4.802 0.028 0.692 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -3.885 0.542 -2.317 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -6.271 0.354 -0.801 0.00 0.00 +0.103 C ATOM 17 C LIG 1 -7.224 -0.341 0.153 0.00 0.00 -0.024 A ATOM 18 C LIG 1 -8.019 0.385 1.062 0.00 0.00 -0.042 A ATOM 19 C LIG 1 -8.858 -0.308 1.948 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -8.898 -1.703 1.949 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -8.106 -2.421 1.059 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -8.047 1.894 1.066 0.00 0.00 +0.035 C ATOM 23 C LIG 1 -6.867 2.530 0.335 0.00 0.00 +0.007 C ATOM 24 C LIG 1 -7.273 -1.746 0.168 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -6.628 1.836 -1.002 0.00 0.00 +0.027 C ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 26 ATOM 26 C LIG 1 -2.103 1.575 0.328 0.00 0.00 +0.032 C BRANCH 26 27 ATOM 27 C LIG 1 -2.714 1.687 1.728 0.00 0.00 +0.003 C BRANCH 27 28 ATOM 28 C LIG 1 -2.297 2.991 2.416 0.00 0.00 +0.015 C BRANCH 28 29 ATOM 29 C LIG 1 -2.876 3.128 3.825 0.00 0.00 +0.077 C BRANCH 29 30 ATOM 30 N LIG 1 -4.333 3.206 3.803 0.00 0.00 -0.330 NA ATOM 31 H LIG 1 -4.677 3.325 4.757 0.00 0.00 +0.118 HD ATOM 32 H LIG 1 -4.619 4.042 3.294 0.00 0.00 +0.118 HD ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 11 26 ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 1 34 ATOM 33 C LIG 1 2.844 0.193 -1.711 0.00 0.00 +0.234 C ATOM 34 N LIG 1 2.051 -0.931 -1.826 0.00 0.00 -0.302 N ATOM 35 H LIG 1 2.190 -1.648 -1.123 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 2.548 1.278 -2.212 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 4.099 0.010 -0.835 0.00 0.00 +0.163 C BRANCH 37 39 ATOM 38 C LIG 1 6.009 0.642 -2.253 0.00 0.00 +0.213 C ATOM 39 N LIG 1 5.086 0.989 -1.288 0.00 0.00 -0.304 N ATOM 40 H LIG 1 4.769 1.952 -1.297 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 6.179 -0.507 -2.643 0.00 0.00 -0.276 OA BRANCH 38 43 ATOM 42 C LIG 1 7.855 1.438 -3.775 0.00 0.00 +0.013 C ATOM 43 C LIG 1 6.785 1.836 -2.775 0.00 0.00 +0.092 C ENDBRANCH 38 43 ENDBRANCH 37 39 BRANCH 37 44 ATOM 44 C LIG 1 3.691 0.230 0.630 0.00 0.00 +0.067 C BRANCH 44 45 ATOM 45 C LIG 1 4.828 0.091 1.616 0.00 0.00 -0.045 A ATOM 46 C LIG 1 5.466 -1.143 1.808 0.00 0.00 +0.012 A ATOM 47 C LIG 1 6.516 -1.285 2.733 0.00 0.00 -0.018 A ATOM 48 C LIG 1 6.933 -0.164 3.485 0.00 0.00 -0.018 A ATOM 49 C LIG 1 7.979 -0.305 4.411 0.00 0.00 +0.008 A ATOM 50 C LIG 1 8.607 -1.538 4.594 0.00 0.00 +0.001 A ATOM 51 C LIG 1 8.200 -2.643 3.852 0.00 0.00 +0.001 A ATOM 52 C LIG 1 6.290 1.068 3.290 0.00 0.00 +0.009 A ATOM 53 C LIG 1 7.161 -2.517 2.927 0.00 0.00 +0.008 A ATOM 54 C LIG 1 5.249 1.194 2.367 0.00 0.00 +0.004 A ENDBRANCH 44 45 ENDBRANCH 37 44 ENDBRANCH 33 37 ENDBRANCH 1 34 TORSDOF 16