REMARK Name = BDB043312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.773 -0.950 -1.363 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.504 -0.164 -0.914 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.553 0.043 -1.906 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.274 -0.445 -0.351 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.059 -0.358 0.856 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.636 0.310 -0.110 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -2.472 1.835 0.098 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.502 2.613 0.947 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.739 3.079 0.168 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.567 4.088 0.972 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.417 3.941 2.488 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.166 2.496 2.897 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.898 1.917 2.260 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.966 -0.100 -0.796 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -4.056 0.568 -2.061 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -5.000 0.703 -2.259 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.104 -1.635 -0.993 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -3.922 -2.363 0.218 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -4.560 -2.042 0.879 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.404 -2.089 -1.692 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -7.795 -2.851 -1.699 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -6.663 -2.298 -0.822 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -7.148 -1.033 -0.117 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 2.106 -0.871 -0.777 0.00 0.00 -0.303 N ATOM 25 H LIG 1 2.283 -1.554 -0.047 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.843 0.279 -0.828 0.00 0.00 +0.218 C ATOM 27 O LIG 1 2.554 1.234 -1.540 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 4.079 0.338 -0.006 0.00 0.00 +0.095 C ATOM 29 C LIG 1 4.418 -0.598 1.135 0.00 0.00 +0.044 C ATOM 30 C LIG 1 5.139 -0.722 -0.201 0.00 0.00 +0.096 C BRANCH 30 31 ATOM 31 C LIG 1 6.566 -0.365 -0.410 0.00 0.00 +0.220 C ATOM 32 N LIG 1 6.887 0.437 -1.498 0.00 0.00 -0.297 N ATOM 33 C LIG 1 8.294 0.673 -1.820 0.00 0.00 +0.136 C ATOM 34 C LIG 1 8.585 0.248 -3.264 0.00 0.00 +0.179 C ATOM 35 O LIG 1 7.724 0.842 -4.251 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 6.628 1.578 -3.696 0.00 0.00 +0.179 C ATOM 37 C LIG 1 5.942 0.824 -2.550 0.00 0.00 +0.136 C ATOM 38 O LIG 1 7.418 -0.864 0.318 0.00 0.00 -0.275 OA ENDBRANCH 30 31 BRANCH 29 39 ATOM 39 C LIG 1 5.020 -0.001 2.391 0.00 0.00 -0.043 A ATOM 40 C LIG 1 4.456 1.135 3.002 0.00 0.00 +0.004 A ATOM 41 C LIG 1 4.982 1.672 4.181 0.00 0.00 +0.000 A ATOM 42 C LIG 1 6.085 1.079 4.783 0.00 0.00 +0.000 A ATOM 43 C LIG 1 6.647 -0.061 4.217 0.00 0.00 +0.000 A ATOM 44 C LIG 1 6.111 -0.598 3.043 0.00 0.00 +0.004 A ENDBRANCH 29 39 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 0.435 -2.380 -1.807 0.00 0.00 +0.087 C BRANCH 45 46 ATOM 46 C LIG 1 0.421 -3.372 -0.680 0.00 0.00 +0.051 A ATOM 47 N LIG 1 1.602 -3.607 0.015 0.00 0.00 -0.252 NA ATOM 48 C LIG 1 1.384 -4.496 0.961 0.00 0.00 +0.156 A ATOM 49 S LIG 1 -0.214 -5.104 1.077 0.00 0.00 -0.084 S ATOM 50 C LIG 1 -0.670 -4.097 -0.234 0.00 0.00 +0.070 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 16