REMARK Name = BDB043313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.678 0.485 0.865 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.787 0.407 0.750 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.732 0.986 1.591 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.611 0.247 0.052 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.586 -0.058 -1.143 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.108 0.311 0.107 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.124 -0.144 1.175 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.778 -1.506 0.858 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.747 -2.654 0.837 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.340 -4.028 1.160 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.807 -4.122 0.769 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.655 -3.092 1.514 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.899 -1.807 1.862 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.483 1.658 -0.596 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -2.372 2.106 -1.409 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -1.946 1.296 -1.764 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.702 1.612 -1.554 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -4.595 0.455 -2.385 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -4.421 0.773 -3.291 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -6.067 1.617 -0.855 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -7.553 1.024 -2.861 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -7.243 2.044 -1.765 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -8.497 2.267 -0.912 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.800 0.062 0.024 0.00 0.00 -0.303 N ATOM 25 H LIG 1 1.618 -0.023 -0.972 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 3.061 -0.117 0.535 0.00 0.00 +0.217 C ATOM 27 O LIG 1 3.312 0.008 1.732 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 4.096 -0.554 -0.495 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 3.937 -2.075 -0.686 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 4.863 -2.666 -1.721 0.00 0.00 -0.047 A ATOM 31 C LIG 1 4.743 -2.319 -3.074 0.00 0.00 +0.003 A ATOM 32 C LIG 1 5.614 -2.857 -4.022 0.00 0.00 +0.000 A ATOM 33 C LIG 1 6.609 -3.751 -3.631 0.00 0.00 +0.000 A ATOM 34 C LIG 1 6.732 -4.110 -2.290 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.862 -3.573 -1.339 0.00 0.00 +0.003 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 5.505 -0.175 -0.009 0.00 0.00 +0.109 C BRANCH 36 37 ATOM 37 C LIG 1 5.727 1.332 -0.044 0.00 0.00 +0.216 C ATOM 38 N LIG 1 6.986 1.776 0.331 0.00 0.00 -0.297 N ATOM 39 C LIG 1 8.091 0.908 0.750 0.00 0.00 +0.136 C ATOM 40 C LIG 1 9.169 1.700 1.496 0.00 0.00 +0.179 C ATOM 41 O LIG 1 9.716 2.781 0.730 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 8.780 3.387 -0.176 0.00 0.00 +0.179 C ATOM 43 C LIG 1 7.314 3.199 0.226 0.00 0.00 +0.136 C ATOM 44 O LIG 1 4.844 2.107 -0.411 0.00 0.00 -0.276 OA ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 0.800 1.958 1.281 0.00 0.00 +0.087 C BRANCH 45 46 ATOM 46 C LIG 1 0.250 2.204 2.653 0.00 0.00 +0.051 A ATOM 47 N LIG 1 -1.128 2.196 2.838 0.00 0.00 -0.252 NA ATOM 48 C LIG 1 -1.400 2.456 4.099 0.00 0.00 +0.156 A ATOM 49 S LIG 1 -0.053 2.677 5.136 0.00 0.00 -0.084 S ATOM 50 C LIG 1 0.990 2.444 3.799 0.00 0.00 +0.070 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 18