REMARK Name = BDB054868 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.767 -0.833 -0.572 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -0.069 -1.556 -1.375 0.00 0.00 -0.263 N ATOM 3 H LIG 1 0.179 -2.173 -2.138 0.00 0.00 +0.190 HD ATOM 4 N LIG 1 -1.370 -1.410 -1.090 0.00 0.00 -0.172 NA ATOM 5 C LIG 1 -1.396 -0.542 -0.062 0.00 0.00 +0.094 A ATOM 6 C LIG 1 -0.069 -0.164 0.291 0.00 0.00 +0.073 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.659 -0.108 0.550 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -3.877 -0.678 0.150 0.00 0.00 +0.010 A ATOM 9 C LIG 1 -5.086 -0.275 0.726 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -5.106 0.709 1.722 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -3.896 1.291 2.117 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -2.686 0.884 1.540 0.00 0.00 +0.010 A BRANCH 10 13 ATOM 13 C LIG 1 -6.410 1.160 2.325 0.00 0.00 +0.142 C BRANCH 13 14 ATOM 14 N LIG 1 -6.984 2.247 1.569 0.00 0.00 -0.277 N ATOM 15 H LIG 1 -6.553 3.158 1.624 0.00 0.00 +0.152 HD ATOM 16 C LIG 1 -7.924 2.136 0.590 0.00 0.00 +0.401 C ATOM 17 O LIG 1 -8.278 3.108 -0.064 0.00 0.00 -0.226 OA BRANCH 16 18 ATOM 18 O LIG 1 -8.393 0.875 0.445 0.00 0.00 -0.446 OA BRANCH 18 19 ATOM 19 C LIG 1 -9.401 0.697 -0.556 0.00 0.00 +0.269 C BRANCH 19 20 ATOM 20 C LIG 1 -10.755 0.647 0.102 0.00 0.00 -0.010 A ATOM 21 C LIG 1 -11.530 1.809 0.216 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -12.776 1.770 0.842 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -13.256 0.572 1.367 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -12.488 -0.588 1.270 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -11.241 -0.550 0.645 0.00 0.00 +0.007 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 5 7 BRANCH 1 27 ATOM 26 C LIG 1 2.993 -0.099 0.057 0.00 0.00 +0.249 C ATOM 27 N LIG 1 2.141 -0.873 -0.717 0.00 0.00 -0.267 N ATOM 28 H LIG 1 2.535 -1.437 -1.458 0.00 0.00 +0.157 HD ATOM 29 O LIG 1 2.665 0.731 0.897 0.00 0.00 -0.270 OA BRANCH 26 33 ATOM 30 C LIG 1 7.228 -0.601 -0.729 0.00 0.00 +0.030 A ATOM 31 C LIG 1 6.667 0.643 -0.398 0.00 0.00 +0.024 A ATOM 32 C LIG 1 5.298 0.797 -0.139 0.00 0.00 +0.015 A ATOM 33 C LIG 1 4.442 -0.300 -0.219 0.00 0.00 +0.037 A ATOM 34 C LIG 1 4.971 -1.554 -0.529 0.00 0.00 +0.015 A ATOM 35 C LIG 1 6.343 -1.691 -0.782 0.00 0.00 +0.024 A BRANCH 30 40 ATOM 36 C LIG 1 12.709 -0.508 -0.894 0.00 0.00 +0.105 C ATOM 37 N LIG 1 11.516 -1.081 -1.512 0.00 0.00 -0.302 NA ATOM 38 C LIG 1 10.672 -0.046 -2.145 0.00 0.00 +0.103 C ATOM 39 C LIG 1 9.434 0.403 -1.333 0.00 0.00 +0.120 C ATOM 40 N LIG 1 8.580 -0.747 -0.986 0.00 0.00 -0.327 N ATOM 41 C LIG 1 9.256 -2.052 -0.883 0.00 0.00 +0.120 C ATOM 42 C LIG 1 10.749 -1.871 -0.525 0.00 0.00 +0.103 C ENDBRANCH 30 40 ENDBRANCH 26 33 ENDBRANCH 1 27 TORSDOF 9