REMARK Name = BDB043347 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.371 -0.338 -0.412 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.261 -1.230 -0.882 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.676 0.562 -0.433 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -0.649 1.626 0.183 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.886 0.112 -1.280 0.00 0.00 +0.202 C ATOM 6 C LIG 1 -1.509 0.175 -2.757 0.00 0.00 +0.048 C BRANCH 5 7 ATOM 7 O LIG 1 -3.006 0.972 -1.103 0.00 0.00 -0.355 OA BRANCH 7 8 ATOM 8 C LIG 1 -4.040 0.467 -0.253 0.00 0.00 +0.209 C BRANCH 8 9 ATOM 9 C LIG 1 -5.303 1.351 -0.358 0.00 0.00 +0.245 C ATOM 10 N LIG 1 -5.189 2.731 -0.296 0.00 0.00 -0.295 N ATOM 11 C LIG 1 -3.930 3.482 -0.227 0.00 0.00 +0.136 C ATOM 12 C LIG 1 -4.159 4.905 0.289 0.00 0.00 +0.179 C ATOM 13 O LIG 1 -5.085 5.665 -0.499 0.00 0.00 -0.377 OA ATOM 14 C LIG 1 -6.072 4.868 -1.165 0.00 0.00 +0.179 C ATOM 15 C LIG 1 -6.389 3.554 -0.445 0.00 0.00 +0.136 C ATOM 16 O LIG 1 -6.409 0.804 -0.442 0.00 0.00 -0.273 OA ENDBRANCH 8 9 BRANCH 8 17 ATOM 17 C LIG 1 -3.660 0.338 1.239 0.00 0.00 +0.076 C BRANCH 17 18 ATOM 18 C LIG 1 -3.169 -1.038 1.635 0.00 0.00 -0.044 A ATOM 19 C LIG 1 -3.999 -2.159 1.491 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -3.549 -3.427 1.857 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -2.269 -3.586 2.385 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -1.443 -2.475 2.555 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -1.894 -1.208 2.191 0.00 0.00 +0.004 A ENDBRANCH 17 18 ENDBRANCH 8 17 ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 24 ATOM 24 C LIG 1 1.596 -0.107 0.371 0.00 0.00 +0.104 C BRANCH 24 25 ATOM 25 C LIG 1 2.521 0.954 -0.303 0.00 0.00 +0.163 C BRANCH 25 26 ATOM 26 O LIG 1 3.425 1.501 0.677 0.00 0.00 -0.387 OA ATOM 27 H LIG 1 4.248 0.982 0.588 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 3.369 0.533 -1.532 0.00 0.00 +0.145 C BRANCH 28 29 ATOM 29 O LIG 1 4.433 -0.314 -1.084 0.00 0.00 -0.389 OA ATOM 30 H LIG 1 5.094 -0.354 -1.798 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 2.574 -0.136 -2.659 0.00 0.00 +0.037 C BRANCH 31 33 ATOM 32 C LIG 1 3.969 0.713 -4.622 0.00 0.00 +0.007 C ATOM 33 C LIG 1 3.400 -0.511 -3.907 0.00 0.00 -0.015 C ATOM 34 C LIG 1 2.530 -1.317 -4.877 0.00 0.00 +0.007 C ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 24 25 BRANCH 24 35 ATOM 35 C LIG 1 2.227 -1.476 0.712 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 3.305 -1.492 1.811 0.00 0.00 -0.009 C ATOM 37 C LIG 1 2.787 -0.938 3.152 0.00 0.00 +0.003 C ATOM 38 C LIG 1 3.522 -1.490 4.376 0.00 0.00 +0.000 C ATOM 39 C LIG 1 4.960 -1.875 4.053 0.00 0.00 +0.000 C ATOM 40 C LIG 1 5.028 -2.957 2.974 0.00 0.00 +0.000 C ATOM 41 C LIG 1 3.850 -2.917 1.996 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 24 35 ENDBRANCH 1 24 TORSDOF 15