REMARK Name = BDB060814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.343 -2.500 -0.011 0.00 0.00 +0.122 A ATOM 2 O LIG 1 -2.164 -1.603 0.615 0.00 0.00 -0.453 OA ATOM 3 C LIG 1 -2.968 -1.055 -0.344 0.00 0.00 +0.193 A ATOM 4 C LIG 1 -2.666 -1.608 -1.576 0.00 0.00 +0.115 A ATOM 5 N LIG 1 -3.295 -1.264 -2.718 0.00 0.00 -0.224 NA ATOM 6 C LIG 1 -4.249 -0.331 -2.543 0.00 0.00 +0.165 A ATOM 7 N LIG 1 -4.588 0.256 -1.370 0.00 0.00 -0.209 NA ATOM 8 C LIG 1 -3.959 -0.079 -0.206 0.00 0.00 +0.169 A ATOM 9 C LIG 1 -1.625 -2.538 -1.362 0.00 0.00 +0.074 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.986 0.096 -3.730 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.731 -0.378 -5.003 0.00 0.00 +0.127 A ATOM 12 N LIG 1 -5.398 0.002 -6.119 0.00 0.00 -0.222 NA ATOM 13 C LIG 1 -6.381 0.888 -5.952 0.00 0.00 +0.213 A ATOM 14 N LIG 1 -6.714 1.436 -4.782 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 -6.014 1.020 -3.700 0.00 0.00 +0.127 A BRANCH 13 16 ATOM 16 N LIG 1 -7.066 1.304 -7.072 0.00 0.00 -0.327 N ATOM 17 H LIG 1 -6.490 1.175 -7.891 0.00 0.00 +0.145 HD ATOM 18 H LIG 1 -7.454 2.223 -6.912 0.00 0.00 +0.145 HD ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 8 19 ATOM 19 N LIG 1 -4.346 0.530 0.972 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -5.125 1.775 0.915 0.00 0.00 +0.134 C ATOM 21 C LIG 1 -4.530 2.811 1.884 0.00 0.00 +0.178 C ATOM 22 O LIG 1 -4.482 2.376 3.252 0.00 0.00 -0.377 OA ATOM 23 C LIG 1 -4.392 0.952 3.396 0.00 0.00 +0.178 C ATOM 24 C LIG 1 -3.657 0.255 2.239 0.00 0.00 +0.134 C ENDBRANCH 8 19 BRANCH 1 25 ATOM 25 C LIG 1 -0.360 -3.222 0.849 0.00 0.00 +0.159 C BRANCH 25 30 ATOM 26 C LIG 1 5.067 -2.224 1.507 0.00 0.00 +0.282 C ATOM 27 N LIG 1 3.671 -2.200 1.484 0.00 0.00 -0.293 N ATOM 28 C LIG 1 2.946 -3.371 1.974 0.00 0.00 +0.123 C ATOM 29 C LIG 1 1.510 -3.025 2.402 0.00 0.00 +0.104 C ATOM 30 N LIG 1 0.691 -2.340 1.379 0.00 0.00 -0.292 NA ATOM 31 C LIG 1 1.517 -1.746 0.308 0.00 0.00 +0.104 C ATOM 32 C LIG 1 2.859 -1.180 0.812 0.00 0.00 +0.123 C ATOM 33 O LIG 1 5.662 -3.261 1.811 0.00 0.00 -0.267 OA BRANCH 26 38 ATOM 34 C LIG 1 6.008 2.539 0.898 0.00 0.00 +0.079 A ATOM 35 C LIG 1 6.173 1.151 0.930 0.00 0.00 +0.148 A ATOM 36 C LIG 1 7.357 0.509 0.576 0.00 0.00 +0.022 A ATOM 37 C LIG 1 7.119 -0.877 0.752 0.00 0.00 +0.063 A ATOM 38 C LIG 1 5.806 -1.020 1.165 0.00 0.00 +0.191 A ATOM 39 C LIG 1 8.454 1.285 0.160 0.00 0.00 +0.012 A ATOM 40 C LIG 1 8.317 2.677 0.106 0.00 0.00 +0.002 A ATOM 41 O LIG 1 5.240 0.221 1.296 0.00 0.00 -0.449 OA ATOM 42 C LIG 1 7.115 3.291 0.467 0.00 0.00 +0.017 A BRANCH 34 46 ATOM 43 N LIG 1 3.776 2.500 1.880 0.00 0.00 -0.325 N ATOM 44 H LIG 1 3.916 1.536 2.155 0.00 0.00 +0.145 HD ATOM 45 H LIG 1 2.965 2.995 2.225 0.00 0.00 +0.145 HD ATOM 46 C LIG 1 4.761 3.234 1.286 0.00 0.00 +0.245 C ATOM 47 O LIG 1 4.619 4.437 1.102 0.00 0.00 -0.270 OA ENDBRANCH 34 46 ENDBRANCH 26 38 ENDBRANCH 25 30 ENDBRANCH 1 25 TORSDOF 7