REMARK Name = BDB039161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.122 -0.932 -0.084 0.00 0.00 -0.324 N ATOM 2 C LIG 1 0.929 0.407 0.216 0.00 0.00 +0.114 A ATOM 3 N LIG 1 -0.334 0.741 0.042 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 -0.995 -0.406 -0.302 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -2.370 -0.577 -0.569 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -3.312 0.598 -0.510 0.00 0.00 +0.145 C ATOM 7 N LIG 1 -4.699 0.296 -0.853 0.00 0.00 -0.297 N ATOM 8 C LIG 1 -5.169 -1.051 -0.544 0.00 0.00 +0.113 C ATOM 9 C LIG 1 -4.275 -2.111 -1.185 0.00 0.00 +0.054 C ATOM 10 C LIG 1 -5.540 1.386 -1.052 0.00 0.00 +0.219 C ATOM 11 O LIG 1 -5.144 2.544 -1.123 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 -2.820 -1.882 -0.869 0.00 0.00 -0.039 A ATOM 13 C LIG 1 -1.918 -2.952 -0.929 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -0.554 -2.775 -0.676 0.00 0.00 +0.028 A ATOM 15 C LIG 1 -0.116 -1.482 -0.366 0.00 0.00 +0.069 A ENDROOT BRANCH 2 16 ATOM 16 C LIG 1 2.010 1.374 0.639 0.00 0.00 +0.055 C ATOM 17 C LIG 1 1.473 2.388 1.674 0.00 0.00 +0.012 C ATOM 18 C LIG 1 2.171 3.738 1.560 0.00 0.00 +0.015 C ATOM 19 C LIG 1 1.908 4.378 0.187 0.00 0.00 +0.098 C ATOM 20 C LIG 1 1.887 3.355 -0.960 0.00 0.00 +0.015 C ATOM 21 C LIG 1 2.621 2.064 -0.597 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 2.929 5.465 -0.108 0.00 0.00 +0.308 C ATOM 23 O LIG 1 4.060 5.509 0.350 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 2.468 6.399 -0.974 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 1.554 6.239 -1.278 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 2 16 BRANCH 10 26 ATOM 26 C LIG 1 -6.997 1.109 -1.196 0.00 0.00 +0.075 C ATOM 27 C LIG 1 -8.012 2.139 -0.749 0.00 0.00 +0.013 C ATOM 28 C LIG 1 -7.852 0.869 0.028 0.00 0.00 +0.013 C ENDBRANCH 10 26 BRANCH 1 30 ATOM 29 C LIG 1 2.708 -2.253 -1.477 0.00 0.00 +0.031 C ATOM 30 C LIG 1 2.410 -1.633 -0.106 0.00 0.00 +0.090 C BRANCH 30 31 ATOM 31 C LIG 1 2.514 -2.634 1.061 0.00 0.00 +0.060 C BRANCH 31 32 ATOM 32 C LIG 1 3.927 -3.103 1.317 0.00 0.00 -0.045 A ATOM 33 C LIG 1 4.835 -2.278 1.996 0.00 0.00 +0.004 A ATOM 34 C LIG 1 6.145 -2.703 2.218 0.00 0.00 +0.000 A ATOM 35 C LIG 1 6.561 -3.953 1.764 0.00 0.00 +0.000 A ATOM 36 C LIG 1 5.666 -4.781 1.089 0.00 0.00 +0.000 A ATOM 37 C LIG 1 4.354 -4.359 0.866 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 7