REMARK Name = BDB048576 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.460 1.400 0.646 0.00 0.00 +0.109 A ATOM 2 C LIG 1 1.014 0.462 1.577 0.00 0.00 +0.030 A ATOM 3 C LIG 1 -0.168 -0.243 1.334 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.916 -0.012 0.171 0.00 0.00 +0.034 A ATOM 5 C LIG 1 -0.468 0.947 -0.742 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.715 1.658 -0.506 0.00 0.00 +0.030 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.095 -0.768 0.008 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -2.313 -1.400 0.768 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -2.971 -0.750 -1.069 0.00 0.00 +0.235 C ATOM 10 O LIG 1 -2.825 -0.098 -2.101 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.184 -1.682 -0.879 0.00 0.00 +0.201 C BRANCH 11 12 ATOM 12 N LIG 1 -5.474 -0.975 -0.934 0.00 0.00 -0.311 N ATOM 13 C LIG 1 -5.948 -0.194 0.123 0.00 0.00 +0.052 A ATOM 14 C LIG 1 -7.130 0.570 -0.024 0.00 0.00 +0.055 A ATOM 15 C LIG 1 -7.671 1.314 1.031 0.00 0.00 +0.025 A ATOM 16 C LIG 1 -7.037 1.323 2.269 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -5.881 0.574 2.450 0.00 0.00 +0.002 A ATOM 18 N LIG 1 -7.824 0.567 -1.240 0.00 0.00 -0.283 N ATOM 19 H LIG 1 -8.731 1.003 -1.319 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 -7.337 -0.039 -2.365 0.00 0.00 +0.235 C ATOM 21 O LIG 1 -8.005 -0.071 -3.398 0.00 0.00 -0.274 OA ATOM 22 C LIG 1 -5.353 -0.181 1.394 0.00 0.00 +0.025 A ATOM 23 C LIG 1 -5.906 -0.559 -2.289 0.00 0.00 +0.201 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 24 ATOM 24 S LIG 1 2.942 2.324 0.960 0.00 0.00 +0.076 S ATOM 25 O LIG 1 3.259 2.251 2.369 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 2.797 3.607 0.302 0.00 0.00 -0.150 OA BRANCH 24 30 ATOM 27 N LIG 1 5.477 -0.185 -0.547 0.00 0.00 -0.298 N ATOM 28 H LIG 1 5.932 0.517 -1.109 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 4.478 0.202 0.297 0.00 0.00 +0.319 C ATOM 30 N LIG 1 4.099 1.515 0.087 0.00 0.00 -0.169 N ATOM 31 H LIG 1 4.467 2.059 -0.680 0.00 0.00 +0.178 HD ATOM 32 O LIG 1 3.968 -0.525 1.133 0.00 0.00 -0.251 OA BRANCH 27 33 ATOM 33 C LIG 1 6.097 -1.490 -0.450 0.00 0.00 +0.106 C BRANCH 33 34 ATOM 34 C LIG 1 7.147 -1.567 0.659 0.00 0.00 +0.018 C BRANCH 34 36 ATOM 35 C LIG 1 9.136 -0.810 -0.753 0.00 0.00 +0.004 C ATOM 36 C LIG 1 8.315 -0.587 0.507 0.00 0.00 -0.002 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 27 33 ENDBRANCH 24 30 ENDBRANCH 1 24 TORSDOF 8