REMARK Name = BDB044457 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.256 -0.599 1.809 0.00 0.00 -0.308 N ATOM 2 H LIG 1 1.326 0.032 2.601 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.016 -0.770 1.292 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -0.237 -1.099 0.126 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.152 -0.581 2.318 0.00 0.00 +0.156 C ATOM 6 C LIG 1 -1.129 -1.720 3.332 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N LIG 1 -2.422 -0.574 1.595 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -2.603 -1.405 1.044 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -2.881 0.614 1.049 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -2.393 1.708 1.337 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.008 0.460 0.009 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -4.635 1.774 -0.113 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -4.036 2.592 -0.029 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -5.962 2.047 -0.226 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -6.361 3.201 -0.307 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -6.736 0.932 -0.235 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -8.180 1.040 -0.326 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -8.619 1.761 -1.610 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.745 1.698 0.941 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -8.677 -0.414 -0.392 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -3.395 -0.010 -1.324 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -4.419 -0.457 -2.338 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -4.940 0.446 -3.279 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -5.894 0.034 -4.211 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.345 -1.286 -4.200 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.837 -2.192 -3.268 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.877 -1.781 -2.344 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 28 ATOM 28 C LIG 1 2.466 -0.605 0.967 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 2.487 0.686 0.097 0.00 0.00 +0.138 C BRANCH 29 30 ATOM 30 O LIG 1 2.568 1.765 1.053 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 2.420 2.613 0.582 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 3.666 0.762 -0.890 0.00 0.00 +0.080 C BRANCH 32 33 ATOM 33 C LIG 1 3.573 1.964 -1.808 0.00 0.00 +0.170 C ATOM 34 O LIG 1 4.127 1.716 -3.121 0.00 0.00 -0.358 OA ATOM 35 C LIG 1 2.706 1.892 -3.053 0.00 0.00 +0.206 C BRANCH 33 38 ATOM 36 N LIG 1 5.168 3.767 -1.530 0.00 0.00 -0.313 N ATOM 37 H LIG 1 5.166 4.257 -2.428 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 3.898 3.304 -1.239 0.00 0.00 +0.247 C ATOM 39 O LIG 1 3.107 3.853 -0.480 0.00 0.00 -0.273 OA BRANCH 36 40 ATOM 40 C LIG 1 5.841 4.556 -0.502 0.00 0.00 +0.104 C BRANCH 40 41 ATOM 41 C LIG 1 6.438 3.626 0.567 0.00 0.00 +0.022 C BRANCH 41 43 ATOM 42 C LIG 1 7.868 1.616 1.106 0.00 0.00 +0.007 C ATOM 43 C LIG 1 7.481 2.628 0.020 0.00 0.00 -0.016 C ATOM 44 C LIG 1 8.726 3.322 -0.525 0.00 0.00 +0.007 C ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 33 38 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 45 ATOM 45 C LIG 1 2.668 -1.936 0.210 0.00 0.00 +0.028 C BRANCH 45 46 ATOM 46 C LIG 1 2.482 -3.212 1.068 0.00 0.00 -0.009 C ATOM 47 C LIG 1 2.678 -4.469 0.197 0.00 0.00 +0.003 C ATOM 48 C LIG 1 2.927 -5.748 1.002 0.00 0.00 +0.000 C ATOM 49 C LIG 1 2.441 -5.639 2.438 0.00 0.00 +0.000 C ATOM 50 C LIG 1 3.121 -4.487 3.179 0.00 0.00 +0.000 C ATOM 51 C LIG 1 3.413 -3.274 2.288 0.00 0.00 +0.003 C ENDBRANCH 45 46 ENDBRANCH 28 45 ENDBRANCH 1 28 TORSDOF 19