REMARK Name = BDB041371 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.640 0.004 -2.686 0.00 0.00 -0.038 A ATOM 2 C LIG 1 1.514 -0.952 -3.699 0.00 0.00 +0.013 A ATOM 3 C LIG 1 0.241 -1.382 -4.154 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.906 -0.835 -3.568 0.00 0.00 +0.024 A ATOM 5 S LIG 1 -2.333 -1.541 -4.249 0.00 0.00 -0.096 S ATOM 6 C LIG 1 -1.444 -2.534 -5.306 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.827 0.154 -2.557 0.00 0.00 -0.019 A ATOM 8 C LIG 1 -0.090 -2.358 -5.156 0.00 0.00 +0.016 A ATOM 9 C LIG 1 0.465 0.571 -2.172 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.977 0.439 -2.074 0.00 0.00 +0.061 C BRANCH 10 21 ATOM 11 C LIG 1 3.898 2.556 -0.079 0.00 0.00 +0.046 C ATOM 12 C LIG 1 3.447 1.194 0.357 0.00 0.00 -0.014 A ATOM 13 C LIG 1 3.373 0.851 1.722 0.00 0.00 +0.135 A ATOM 14 N LIG 1 3.648 1.567 2.860 0.00 0.00 -0.128 NA ATOM 15 N LIG 1 3.389 0.793 3.910 0.00 0.00 -0.063 NA ATOM 16 N LIG 1 2.959 -0.396 3.438 0.00 0.00 -0.230 N ATOM 17 C LIG 1 2.566 -1.438 4.344 0.00 0.00 +0.176 C ATOM 18 C LIG 1 2.941 -0.418 2.074 0.00 0.00 +0.179 A ATOM 19 N LIG 1 2.577 -1.423 1.259 0.00 0.00 -0.234 NA ATOM 20 C LIG 1 2.630 -1.060 -0.046 0.00 0.00 +0.117 A ATOM 21 C LIG 1 3.031 0.191 -0.559 0.00 0.00 -0.016 A ENDBRANCH 10 21 BRANCH 10 22 ATOM 22 C LIG 1 4.277 0.013 -2.780 0.00 0.00 +0.133 C BRANCH 22 23 ATOM 23 C LIG 1 4.743 -1.382 -2.463 0.00 0.00 +0.306 C ATOM 24 O LIG 1 4.153 -2.421 -2.701 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 5.947 -1.403 -1.860 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 6.121 -2.352 -1.687 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 -2.033 0.728 -1.834 0.00 0.00 +0.121 C BRANCH 27 28 ATOM 28 N LIG 1 -2.475 -0.096 -0.688 0.00 0.00 -0.289 NA ATOM 29 C LIG 1 -3.809 0.329 -0.218 0.00 0.00 +0.130 C ATOM 30 C LIG 1 -3.819 1.330 0.964 0.00 0.00 +0.191 C ATOM 31 O LIG 1 -3.800 0.680 2.239 0.00 0.00 -0.485 OA ATOM 32 C LIG 1 -2.898 -0.308 2.494 0.00 0.00 +0.144 A ATOM 33 C LIG 1 -1.845 -0.755 1.692 0.00 0.00 +0.100 A ATOM 34 N LIG 1 -1.016 -1.767 2.082 0.00 0.00 -0.213 NA ATOM 35 C LIG 1 -1.249 -2.331 3.272 0.00 0.00 +0.213 A ATOM 36 C LIG 1 -2.252 -1.969 4.135 0.00 0.00 +0.070 A ATOM 37 C LIG 1 -3.090 -0.937 3.731 0.00 0.00 +0.053 A ATOM 38 C LIG 1 -1.462 -0.097 0.387 0.00 0.00 +0.144 C BRANCH 30 39 ATOM 39 C LIG 1 -5.097 2.142 0.931 0.00 0.00 +0.031 C ATOM 40 C LIG 1 -5.190 3.404 0.109 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -5.161 3.488 1.610 0.00 0.00 +0.007 C ENDBRANCH 30 39 BRANCH 35 42 ATOM 42 O LIG 1 -0.372 -3.314 3.582 0.00 0.00 -0.492 OA ATOM 43 H LIG 1 0.143 -3.326 2.752 0.00 0.00 +0.294 HD ENDBRANCH 35 42 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 9