REMARK Name = BDB046025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.521 -2.256 0.404 0.00 0.00 -0.307 N ATOM 2 H LIG 1 -0.725 -2.996 -0.256 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.954 -0.987 0.069 0.00 0.00 +0.215 C ATOM 4 O LIG 1 -1.084 -0.090 0.892 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.420 -2.636 1.807 0.00 0.00 +0.200 C BRANCH 5 10 ATOM 6 N LIG 1 3.881 -0.572 0.459 0.00 0.00 -0.311 N ATOM 7 C LIG 1 3.376 0.076 1.706 0.00 0.00 +0.125 C ATOM 8 C LIG 1 2.958 -1.006 2.727 0.00 0.00 +0.126 C ATOM 9 N LIG 1 1.983 -1.927 2.129 0.00 0.00 -0.297 N ATOM 10 C LIG 1 0.685 -1.931 2.614 0.00 0.00 +0.233 C ATOM 11 O LIG 1 0.419 -1.476 3.731 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 2.460 -2.549 0.889 0.00 0.00 +0.126 C ATOM 13 C LIG 1 2.864 -1.473 -0.138 0.00 0.00 +0.125 C BRANCH 6 15 ATOM 14 C LIG 1 5.561 1.026 -0.308 0.00 0.00 +0.065 A ATOM 15 C LIG 1 4.275 0.445 -0.463 0.00 0.00 +0.142 A ATOM 16 N LIG 1 3.441 0.805 -1.466 0.00 0.00 -0.238 NA ATOM 17 C LIG 1 3.841 1.805 -2.282 0.00 0.00 +0.113 A ATOM 18 C LIG 1 5.044 2.477 -2.156 0.00 0.00 +0.022 A ATOM 19 C LIG 1 5.910 2.087 -1.141 0.00 0.00 +0.027 A BRANCH 14 20 ATOM 20 N LIG 1 6.406 0.674 0.771 0.00 0.00 -0.355 N ATOM 21 H LIG 1 7.391 0.756 0.545 0.00 0.00 +0.142 HD ATOM 22 H LIG 1 6.151 -0.263 1.087 0.00 0.00 +0.142 HD ENDBRANCH 14 20 ENDBRANCH 6 15 ENDBRANCH 5 10 ENDBRANCH 1 5 BRANCH 3 23 ATOM 23 C LIG 1 -1.163 -0.804 -1.417 0.00 0.00 +0.117 C BRANCH 23 24 ATOM 24 C LIG 1 -1.905 0.486 -1.772 0.00 0.00 +0.136 C BRANCH 24 25 ATOM 25 N LIG 1 -3.368 0.370 -1.650 0.00 0.00 -0.297 N ATOM 26 C LIG 1 -3.996 -0.340 -2.678 0.00 0.00 +0.330 A ATOM 27 O LIG 1 -3.400 -0.878 -3.610 0.00 0.00 -0.246 OA ATOM 28 N LIG 1 -5.351 -0.455 -2.592 0.00 0.00 -0.275 N ATOM 29 H LIG 1 -5.782 -1.053 -3.279 0.00 0.00 +0.173 HD ATOM 30 C LIG 1 -6.079 -0.205 -1.472 0.00 0.00 +0.258 A ATOM 31 O LIG 1 -7.205 -0.664 -1.319 0.00 0.00 -0.267 OA ATOM 32 C LIG 1 -5.416 0.632 -0.453 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -6.265 1.092 0.691 0.00 0.00 +0.111 C ATOM 34 S LIG 1 -6.003 2.840 1.123 0.00 0.00 -0.155 S ATOM 35 C LIG 1 -4.231 3.033 0.748 0.00 0.00 +0.075 C ATOM 36 C LIG 1 -3.465 1.731 0.514 0.00 0.00 +0.064 C ATOM 37 C LIG 1 -4.097 0.884 -0.571 0.00 0.00 +0.033 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 7