REMARK Name = BDB000021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.428 -1.645 -0.630 0.00 0.00 +0.044 A ATOM 2 C LIG 1 -3.688 -1.071 -0.528 0.00 0.00 +0.071 A ATOM 3 C LIG 1 -4.178 -0.012 0.358 0.00 0.00 +0.256 C ATOM 4 N LIG 1 -5.493 0.200 0.042 0.00 0.00 -0.222 N ATOM 5 C LIG 1 -5.907 -0.641 -0.950 0.00 0.00 +0.255 C ATOM 6 O LIG 1 -7.012 -0.750 -1.446 0.00 0.00 -0.270 OA ATOM 7 O LIG 1 -3.501 0.548 1.201 0.00 0.00 -0.269 OA ATOM 8 C LIG 1 -4.756 -1.458 -1.321 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -4.648 -2.456 -2.267 0.00 0.00 +0.014 A ATOM 10 C LIG 1 -3.403 -3.070 -2.391 0.00 0.00 +0.003 A ATOM 11 C LIG 1 -2.312 -2.667 -1.587 0.00 0.00 +0.024 A ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 -6.335 1.168 0.732 0.00 0.00 +0.171 C ATOM 13 C LIG 1 -7.484 0.436 1.424 0.00 0.00 +0.240 C ATOM 14 O LIG 1 -7.303 -0.504 2.198 0.00 0.00 -0.273 OA ATOM 15 N LIG 1 -8.756 0.842 1.109 0.00 0.00 -0.255 N ATOM 16 H LIG 1 -9.498 0.336 1.573 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 -9.152 1.519 -0.015 0.00 0.00 +0.219 C ATOM 18 O LIG 1 -10.341 1.591 -0.315 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 -8.069 2.110 -0.883 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -6.783 2.356 -0.115 0.00 0.00 +0.041 C ENDBRANCH 4 12 BRANCH 1 21 ATOM 21 N LIG 1 -1.363 -1.176 0.145 0.00 0.00 -0.311 N ATOM 22 H LIG 1 -1.643 -0.683 1.000 0.00 0.00 +0.152 HD BRANCH 21 24 ATOM 23 C LIG 1 0.810 -1.141 1.232 0.00 0.00 +0.145 A ATOM 24 C LIG 1 0.042 -1.271 0.051 0.00 0.00 +0.074 A ATOM 25 C LIG 1 0.709 -1.516 -1.151 0.00 0.00 +0.030 A ATOM 26 C LIG 1 2.100 -1.638 -1.181 0.00 0.00 +0.048 A ATOM 27 C LIG 1 2.855 -1.519 -0.014 0.00 0.00 +0.124 A ATOM 28 C LIG 1 2.206 -1.268 1.194 0.00 0.00 +0.093 A BRANCH 23 30 ATOM 29 C LIG 1 0.788 -0.712 3.587 0.00 0.00 +0.277 C ATOM 30 O LIG 1 0.076 -0.887 2.370 0.00 0.00 -0.493 OA ENDBRANCH 23 30 BRANCH 27 31 ATOM 31 O LIG 1 4.200 -1.668 -0.204 0.00 0.00 -0.491 OA BRANCH 31 32 ATOM 32 C LIG 1 5.091 -1.508 0.901 0.00 0.00 +0.244 C BRANCH 32 33 ATOM 33 C LIG 1 5.433 -0.030 1.181 0.00 0.00 +0.125 C BRANCH 33 34 ATOM 34 N LIG 1 6.073 0.689 0.065 0.00 0.00 -0.299 NA ATOM 35 C LIG 1 6.211 2.118 0.345 0.00 0.00 +0.084 C ATOM 36 C LIG 1 6.583 2.879 -0.932 0.00 0.00 +0.015 C ATOM 37 C LIG 1 7.564 2.118 -1.827 0.00 0.00 +0.002 C ATOM 38 C LIG 1 8.314 1.058 -1.036 0.00 0.00 +0.015 C ATOM 39 C LIG 1 7.346 0.081 -0.353 0.00 0.00 +0.084 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8