REMARK Name = BDB020351 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.548 -1.999 -0.510 0.00 0.00 -0.282 N ATOM 2 C LIG 1 1.025 -0.624 -0.681 0.00 0.00 +0.141 C ATOM 3 C LIG 1 0.592 -0.060 0.693 0.00 0.00 +0.179 C ATOM 4 N LIG 1 -0.432 -0.961 1.307 0.00 0.00 -0.286 N ATOM 5 C LIG 1 -1.782 -0.966 0.902 0.00 0.00 +0.233 C ATOM 6 O LIG 1 -2.352 -2.033 0.655 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 0.126 -2.319 1.493 0.00 0.00 +0.127 C ATOM 8 C LIG 1 0.579 -2.914 0.139 0.00 0.00 +0.128 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 5.684 -4.173 -0.155 0.00 0.00 +0.037 C ATOM 10 C LIG 1 4.868 -2.952 0.233 0.00 0.00 +0.152 C ATOM 11 C LIG 1 5.005 -1.798 -0.751 0.00 0.00 +0.231 C ATOM 12 O LIG 1 3.701 -1.218 -0.740 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 2.887 -2.225 -0.319 0.00 0.00 +0.282 C ATOM 14 N LIG 1 3.431 -3.276 0.205 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 6.056 -0.783 -0.371 0.00 0.00 -0.005 A ATOM 16 C LIG 1 7.268 -0.737 -1.078 0.00 0.00 +0.012 A ATOM 17 C LIG 1 8.289 0.163 -0.725 0.00 0.00 -0.033 A ATOM 18 C LIG 1 8.080 1.030 0.353 0.00 0.00 +0.005 A ATOM 19 C LIG 1 6.877 1.002 1.060 0.00 0.00 +0.001 A ATOM 20 C LIG 1 5.872 0.103 0.701 0.00 0.00 +0.007 A BRANCH 17 21 ATOM 21 C LIG 1 9.579 0.198 -1.507 0.00 0.00 +0.113 C BRANCH 21 22 ATOM 22 N LIG 1 10.231 -1.108 -1.526 0.00 0.00 -0.326 NA ATOM 23 H LIG 1 11.143 -1.019 -1.971 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 10.408 -1.396 -0.565 0.00 0.00 +0.119 HD ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 25 ATOM 25 C LIG 1 0.396 1.467 0.794 0.00 0.00 +0.235 C ATOM 26 N LIG 1 0.421 2.192 -0.373 0.00 0.00 -0.309 N ATOM 27 H LIG 1 0.378 1.743 -1.278 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 0.205 2.014 1.882 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 0.159 3.617 -0.355 0.00 0.00 +0.146 C BRANCH 29 30 ATOM 30 C LIG 1 0.383 4.144 -1.734 0.00 0.00 +0.007 A ATOM 31 S LIG 1 -0.880 4.099 -2.893 0.00 0.00 -0.100 S ATOM 32 C LIG 1 0.112 4.805 -4.093 0.00 0.00 +0.045 A ATOM 33 C LIG 1 1.382 5.064 -3.628 0.00 0.00 +0.008 A ATOM 34 C LIG 1 1.539 4.686 -2.264 0.00 0.00 +0.013 A ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 3 25 BRANCH 5 35 ATOM 35 C LIG 1 -2.549 0.384 0.847 0.00 0.00 +0.141 C BRANCH 35 36 ATOM 36 N LIG 1 -3.883 0.293 1.482 0.00 0.00 -0.303 NA ATOM 37 H LIG 1 -4.380 1.174 1.355 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 -3.854 -0.039 2.915 0.00 0.00 +0.054 C ATOM 39 C LIG 1 -5.289 -0.320 3.379 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -5.338 -0.788 4.837 0.00 0.00 +0.002 C ATOM 41 C LIG 1 -4.175 -0.275 5.686 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -3.706 1.096 5.222 0.00 0.00 +0.002 C ATOM 43 C LIG 1 -3.229 1.085 3.767 0.00 0.00 +0.019 C ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 44 ATOM 44 C LIG 1 -2.659 0.916 -0.598 0.00 0.00 +0.028 C BRANCH 44 45 ATOM 45 C LIG 1 -3.863 0.492 -1.456 0.00 0.00 +0.003 C BRANCH 45 46 ATOM 46 C LIG 1 -3.961 -1.010 -1.726 0.00 0.00 +0.017 C BRANCH 46 47 ATOM 47 C LIG 1 -4.972 -1.345 -2.824 0.00 0.00 +0.105 C BRANCH 47 48 ATOM 48 N LIG 1 -6.323 -0.968 -2.384 0.00 0.00 -0.195 NA ATOM 49 H LIG 1 -6.657 -1.404 -1.522 0.00 0.00 +0.148 HD BRANCH 48 50 ATOM 50 S LIG 1 -7.531 -0.872 -3.543 0.00 0.00 +0.027 S ATOM 51 O LIG 1 -8.782 -1.027 -2.833 0.00 0.00 -0.158 OA ATOM 52 O LIG 1 -7.173 -1.726 -4.652 0.00 0.00 -0.158 OA ATOM 53 C LIG 1 -7.394 0.828 -4.051 0.00 0.00 +0.214 C ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 35 44 ENDBRANCH 5 35 TORSDOF 16