REMARK Name = BDB050864 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.165 -2.087 0.456 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.002 -1.479 -0.596 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.346 -2.344 -0.203 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.662 -1.174 -0.486 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.144 -0.265 -1.135 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.937 -0.653 -1.378 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.851 -1.544 -2.259 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -5.196 -2.072 -1.703 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.073 -3.104 -0.565 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.094 -4.540 -1.075 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.412 -4.867 -1.779 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -7.067 -3.649 -2.431 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -6.024 -2.637 -2.886 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.700 0.361 -0.475 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -4.212 -0.320 0.677 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -3.438 -0.620 1.185 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -2.827 1.573 -0.046 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -2.469 2.331 -1.203 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -3.249 2.830 -1.497 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -3.548 2.489 0.966 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -1.687 2.826 2.674 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -2.661 3.511 1.713 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -1.908 4.468 0.790 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 1.540 -1.566 0.487 0.00 0.00 -0.303 N ATOM 25 H LIG 1 2.110 -1.792 -0.317 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 1.837 -0.380 1.112 0.00 0.00 +0.219 C ATOM 27 O LIG 1 1.145 0.171 1.954 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.101 0.251 0.672 0.00 0.00 +0.104 C ATOM 29 C LIG 1 2.985 1.627 0.030 0.00 0.00 +0.147 C ATOM 30 C LIG 1 3.447 0.446 -0.793 0.00 0.00 +0.031 C BRANCH 30 31 ATOM 31 C LIG 1 4.806 0.147 -1.376 0.00 0.00 -0.005 C ATOM 32 C LIG 1 6.017 0.161 -0.444 0.00 0.00 +0.004 C ATOM 33 C LIG 1 7.274 -0.384 -1.134 0.00 0.00 +0.000 C ATOM 34 C LIG 1 7.337 -0.074 -2.631 0.00 0.00 +0.000 C ATOM 35 C LIG 1 6.529 1.165 -2.991 0.00 0.00 +0.000 C ATOM 36 C LIG 1 5.050 0.989 -2.646 0.00 0.00 +0.004 C ENDBRANCH 30 31 BRANCH 29 37 ATOM 37 S LIG 1 4.139 2.836 0.704 0.00 0.00 -0.025 S ATOM 38 O LIG 1 4.852 3.388 -0.432 0.00 0.00 -0.174 OA ATOM 39 O LIG 1 4.851 2.232 1.812 0.00 0.00 -0.174 OA BRANCH 37 40 ATOM 40 C LIG 1 3.081 4.133 1.355 0.00 0.00 +0.125 C ATOM 41 C LIG 1 2.189 3.626 2.481 0.00 0.00 +0.031 C ATOM 42 C LIG 1 3.926 5.312 1.830 0.00 0.00 +0.031 C ENDBRANCH 37 40 ENDBRANCH 29 37 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 43 ATOM 43 C LIG 1 -0.494 -2.277 1.831 0.00 0.00 +0.087 C BRANCH 43 44 ATOM 44 C LIG 1 0.232 -3.272 2.680 0.00 0.00 +0.051 A ATOM 45 N LIG 1 -0.084 -4.614 2.535 0.00 0.00 -0.252 NA ATOM 46 C LIG 1 0.643 -5.327 3.367 0.00 0.00 +0.156 A ATOM 47 S LIG 1 1.742 -4.454 4.351 0.00 0.00 -0.084 S ATOM 48 C LIG 1 1.203 -2.999 3.626 0.00 0.00 +0.070 A ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 17