REMARK Name = BDB000392 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.067 0.580 1.055 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.544 1.635 1.879 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 0.149 2.390 1.951 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.663 1.290 2.829 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.984 1.227 -0.025 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 1.877 2.134 0.639 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 2.641 1.619 0.978 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 1.765 0.188 -0.855 0.00 0.00 +0.045 C BRANCH 8 9 ATOM 9 C LIG 1 2.881 0.752 -1.765 0.00 0.00 +0.074 C ATOM 10 C LIG 1 2.398 1.930 -2.609 0.00 0.00 +0.017 C BRANCH 9 11 ATOM 11 C LIG 1 4.140 1.083 -0.958 0.00 0.00 +0.216 C ATOM 12 N LIG 1 5.199 1.547 -1.703 0.00 0.00 -0.315 N ATOM 13 H LIG 1 5.075 1.706 -2.693 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 4.214 0.892 0.254 0.00 0.00 -0.276 OA BRANCH 12 15 ATOM 15 C LIG 1 6.446 1.980 -1.099 0.00 0.00 +0.106 C BRANCH 15 16 ATOM 16 C LIG 1 7.558 0.950 -1.300 0.00 0.00 +0.041 C BRANCH 16 17 ATOM 17 C LIG 1 7.450 -0.260 -0.376 0.00 0.00 +0.168 C BRANCH 17 18 ATOM 18 S LIG 1 8.078 0.034 1.284 0.00 0.00 -0.026 S ATOM 19 O LIG 1 8.193 1.468 1.482 0.00 0.00 -0.174 OA ATOM 20 O LIG 1 7.270 -0.759 2.194 0.00 0.00 -0.174 OA BRANCH 18 21 ATOM 21 C LIG 1 9.774 -0.661 1.328 0.00 0.00 +0.079 C ATOM 22 C LIG 1 10.642 -0.033 0.229 0.00 0.00 +0.035 C ATOM 23 C LIG 1 9.737 -2.189 1.162 0.00 0.00 +0.035 C ATOM 24 C LIG 1 10.387 -0.330 2.702 0.00 0.00 +0.035 C ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 -0.988 -0.417 0.522 0.00 0.00 +0.025 C BRANCH 25 26 ATOM 26 C LIG 1 -1.857 0.001 -0.701 0.00 0.00 -0.003 C BRANCH 26 27 ATOM 27 C LIG 1 -2.647 -1.204 -1.327 0.00 0.00 -0.014 C ATOM 28 C LIG 1 -3.187 -0.855 -2.723 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -1.816 -2.488 -1.465 0.00 0.00 +0.007 C ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C LIG 1 -2.770 1.237 -0.440 0.00 0.00 +0.039 C BRANCH 30 35 ATOM 31 C LIG 1 -6.457 0.730 0.453 0.00 0.00 +0.162 A ATOM 32 C LIG 1 -6.412 0.621 1.851 0.00 0.00 +0.162 A ATOM 33 C LIG 1 -5.175 0.690 2.492 0.00 0.00 +0.049 A ATOM 34 C LIG 1 -4.002 0.884 1.753 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -4.036 1.009 0.361 0.00 0.00 -0.043 A ATOM 36 C LIG 1 -5.283 0.950 -0.278 0.00 0.00 +0.053 A BRANCH 32 37 ATOM 37 O LIG 1 -7.610 0.419 2.487 0.00 0.00 -0.491 OA ATOM 38 C LIG 1 -7.635 0.639 3.891 0.00 0.00 +0.277 C ENDBRANCH 32 37 BRANCH 31 39 ATOM 39 O LIG 1 -7.692 0.681 -0.147 0.00 0.00 -0.488 OA BRANCH 39 40 ATOM 40 C LIG 1 -7.734 -0.105 -1.339 0.00 0.00 +0.231 C BRANCH 40 41 ATOM 41 C LIG 1 -9.163 -0.584 -1.560 0.00 0.00 +0.069 C BRANCH 41 42 ATOM 42 C LIG 1 -9.661 -1.444 -0.403 0.00 0.00 +0.163 C BRANCH 42 44 ATOM 43 C LIG 1 -11.486 -2.761 0.290 0.00 0.00 +0.193 C ATOM 44 O LIG 1 -10.945 -1.964 -0.755 0.00 0.00 -0.383 OA ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 31 39 ENDBRANCH 30 35 ENDBRANCH 26 30 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 22