REMARK Name = BDB043613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.775 0.371 -0.157 0.00 0.00 +0.171 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.543 -0.561 1.063 0.00 0.00 +0.235 C ATOM 3 N LIG 1 0.629 -0.342 1.769 0.00 0.00 -0.308 N ATOM 4 H LIG 1 1.382 0.103 1.252 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.316 -1.475 1.343 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 1.010 -1.151 2.930 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 1.302 -0.267 4.173 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 0.163 0.611 4.739 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -1.208 -0.069 4.778 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -2.244 0.778 5.522 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.014 2.287 5.401 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -1.277 2.651 4.121 0.00 0.00 +0.000 C ATOM 13 C LIG 1 0.097 1.986 4.054 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 2.258 -2.041 2.630 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 O LIG 1 2.536 -2.863 3.776 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 3.431 -3.229 3.670 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 2.075 -2.969 1.425 0.00 0.00 +0.129 C BRANCH 17 18 ATOM 18 C LIG 1 2.429 -2.305 0.105 0.00 0.00 +0.218 C ATOM 19 N LIG 1 2.296 -3.088 -1.038 0.00 0.00 -0.297 N ATOM 20 C LIG 1 2.780 -2.553 -2.318 0.00 0.00 +0.139 C ATOM 21 C LIG 1 2.024 -3.157 -3.517 0.00 0.00 +0.137 C ATOM 22 O LIG 1 2.079 -4.599 -3.453 0.00 0.00 -0.373 OA ATOM 23 C LIG 1 1.444 -5.076 -2.263 0.00 0.00 +0.179 C ATOM 24 C LIG 1 2.151 -4.550 -1.012 0.00 0.00 +0.136 C ATOM 25 O LIG 1 2.795 -1.127 0.058 0.00 0.00 -0.276 OA BRANCH 21 26 ATOM 26 C LIG 1 2.626 -2.751 -4.867 0.00 0.00 +0.048 C BRANCH 26 27 ATOM 27 C LIG 1 2.591 -1.254 -5.177 0.00 0.00 +0.080 C BRANCH 27 28 ATOM 28 N LIG 1 1.239 -0.730 -5.334 0.00 0.00 -0.330 NA ATOM 29 H LIG 1 0.758 -1.245 -6.075 0.00 0.00 +0.118 HD ATOM 30 H LIG 1 0.681 -0.869 -4.494 0.00 0.00 +0.118 HD ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 N LIG 1 -0.013 1.615 0.011 0.00 0.00 -0.302 N ATOM 32 H LIG 1 0.373 1.825 0.927 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -0.284 2.752 -0.728 0.00 0.00 +0.233 C ATOM 34 O LIG 1 -1.055 2.761 -1.683 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 0.556 3.965 -0.291 0.00 0.00 +0.167 C BRANCH 35 36 ATOM 36 N LIG 1 0.971 3.756 1.129 0.00 0.00 -0.168 NA ATOM 37 H LIG 1 0.240 4.001 1.802 0.00 0.00 +0.150 HD BRANCH 36 38 ATOM 38 S LIG 1 2.412 4.423 1.630 0.00 0.00 +0.098 S ATOM 39 O LIG 1 3.144 4.924 0.496 0.00 0.00 -0.141 OA ATOM 40 O LIG 1 2.084 5.244 2.768 0.00 0.00 -0.141 OA BRANCH 38 41 ATOM 41 N LIG 1 3.132 3.006 2.180 0.00 0.00 -0.162 NA ATOM 42 C LIG 1 3.617 2.044 1.141 0.00 0.00 +0.138 C ATOM 43 C LIG 1 5.024 2.394 0.643 0.00 0.00 +0.177 C ATOM 44 O LIG 1 5.950 2.509 1.733 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 5.524 3.528 2.648 0.00 0.00 +0.177 C ATOM 46 C LIG 1 4.162 3.176 3.249 0.00 0.00 +0.138 C ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 -0.164 5.304 -0.501 0.00 0.00 +0.065 C BRANCH 47 48 ATOM 48 C LIG 1 -1.314 5.570 0.447 0.00 0.00 -0.045 A ATOM 49 C LIG 1 -1.117 6.334 1.609 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -2.171 6.572 2.491 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -3.436 6.050 2.225 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -3.646 5.292 1.075 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -2.592 5.054 0.190 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 35 47 ENDBRANCH 33 35 ENDBRANCH 1 31 BRANCH 1 54 ATOM 54 C LIG 1 -0.392 -0.337 -1.463 0.00 0.00 +0.120 C BRANCH 54 56 ATOM 55 C LIG 1 -2.037 -2.348 -2.087 0.00 0.00 -0.083 C ATOM 56 C LIG 1 -1.291 -1.452 -1.801 0.00 0.00 -0.098 C BRANCH 55 57 ATOM 57 C LIG 1 -2.977 -3.424 -2.420 0.00 0.00 +0.197 C BRANCH 57 59 ATOM 58 C LIG 1 -2.766 -3.787 -4.875 0.00 0.00 +0.401 C ATOM 59 N LIG 1 -2.519 -4.140 -3.583 0.00 0.00 -0.270 N ATOM 60 H LIG 1 -1.788 -4.827 -3.481 0.00 0.00 +0.153 HD ATOM 61 O LIG 1 -2.232 -4.379 -5.803 0.00 0.00 -0.226 OA BRANCH 58 62 ATOM 62 O LIG 1 -3.621 -2.744 -4.980 0.00 0.00 -0.445 OA BRANCH 62 64 ATOM 63 C LIG 1 -4.933 -1.038 -5.968 0.00 0.00 +0.055 C ATOM 64 C LIG 1 -3.969 -2.196 -6.278 0.00 0.00 +0.107 C ATOM 65 C LIG 1 -2.734 -1.627 -6.986 0.00 0.00 +0.055 C ATOM 66 C LIG 1 -4.705 -3.229 -7.138 0.00 0.00 +0.055 C ENDBRANCH 62 64 ENDBRANCH 58 62 ENDBRANCH 57 59 ENDBRANCH 55 57 ENDBRANCH 54 56 ENDBRANCH 1 54 TORSDOF 24