REMARK Name = BDB025045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.164 -1.972 1.391 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.585 -0.836 0.795 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.475 0.208 0.245 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.878 -0.118 -1.199 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.880 1.605 0.394 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.547 1.691 -0.312 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.648 0.553 0.079 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.252 0.688 -0.113 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.561 1.761 -0.615 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.715 1.431 -0.581 0.00 0.00 +0.116 A ATOM 11 N LIG 1 -0.874 0.140 -0.104 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.382 -0.339 0.222 0.00 0.00 +0.069 A ATOM 13 C LIG 1 0.849 -1.536 0.759 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.235 -1.672 0.937 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.156 -0.662 0.612 0.00 0.00 +0.045 A ATOM 16 O LIG 1 4.577 -2.890 1.951 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -2.139 -0.582 0.019 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -2.515 -0.869 1.482 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -3.874 -1.561 1.578 0.00 0.00 +0.011 C ATOM 20 C LIG 1 -3.877 -2.841 0.738 0.00 0.00 -0.004 C ATOM 21 C LIG 1 -3.143 -4.059 1.365 0.00 0.00 +0.089 C ATOM 22 N LIG 1 -4.298 -4.908 1.014 0.00 0.00 -0.315 NA ATOM 23 H LIG 1 -4.190 -5.389 0.121 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 -5.151 -3.706 0.930 0.00 0.00 +0.089 C ATOM 25 C LIG 1 -3.551 -2.546 -0.735 0.00 0.00 +0.011 C ATOM 26 C LIG 1 -2.194 -1.851 -0.851 0.00 0.00 +0.026 C ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.176 -3.095 1.887 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.531 -1.966 1.296 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -1.829 2.349 -1.015 0.00 0.00 +0.073 C ATOM 30 C LIG 1 -2.152 2.104 -2.493 0.00 0.00 +0.017 C BRANCH 29 31 ATOM 31 C LIG 1 -1.424 3.812 -0.760 0.00 0.00 +0.154 C BRANCH 31 32 ATOM 32 N LIG 1 -2.500 4.756 -1.006 0.00 0.00 -0.269 N ATOM 33 N LIG 1 -3.642 4.675 -0.290 0.00 0.00 -0.178 NA ATOM 34 C LIG 1 -4.380 5.684 -0.767 0.00 0.00 +0.154 A ATOM 35 C LIG 1 -3.717 6.397 -1.780 0.00 0.00 +0.078 A ATOM 36 CL LIG 1 -4.313 7.729 -2.632 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 -2.501 5.775 -1.915 0.00 0.00 +0.128 A ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 5