REMARK Name = BDB024903 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.422 1.632 -0.928 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.482 0.637 -1.253 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.942 -0.565 -1.979 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.441 -1.639 -1.003 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.883 -1.087 -2.945 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.612 -1.432 -2.204 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.182 -0.309 -1.303 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.835 -0.258 -0.870 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.189 -1.115 -1.177 0.00 0.00 -0.230 NA ATOM 10 C LIG 1 -1.258 -0.664 -0.536 0.00 0.00 +0.136 A ATOM 11 N LIG 1 -0.949 0.479 0.182 0.00 0.00 -0.323 N ATOM 12 C LIG 1 0.394 0.748 -0.022 0.00 0.00 +0.070 A ATOM 13 C LIG 1 1.258 1.743 0.427 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.596 1.684 0.005 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.090 0.684 -0.848 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.195 2.721 -0.413 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.883 1.282 0.975 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -1.522 1.321 2.473 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -2.475 2.201 3.300 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -2.669 3.582 2.663 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -3.087 3.498 1.196 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -2.090 2.683 0.377 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -3.806 1.518 3.543 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.212 0.491 3.023 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.560 2.167 4.451 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -5.378 1.631 4.518 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.700 2.240 -0.960 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.699 1.267 -1.266 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.623 -1.324 -0.594 0.00 0.00 +0.169 C BRANCH 29 30 ATOM 30 C LIG 1 -2.763 -2.445 0.426 0.00 0.00 -0.020 A ATOM 31 C LIG 1 -1.832 -3.497 0.507 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -1.980 -4.511 1.455 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -3.064 -4.494 2.332 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -4.000 -3.463 2.262 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.853 -2.448 1.314 0.00 0.00 +0.006 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 N LIG 1 -2.786 -1.842 -1.944 0.00 0.00 -0.302 N ATOM 37 H LIG 1 -2.054 -2.481 -2.227 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -3.322 -1.044 -2.927 0.00 0.00 +0.211 C ATOM 39 O LIG 1 -3.884 0.026 -2.711 0.00 0.00 -0.276 OA ATOM 40 C LIG 1 -3.150 -1.594 -4.317 0.00 0.00 +0.109 C ENDBRANCH 29 36 ENDBRANCH 10 29 TORSDOF 7