REMARK Name = BDB020356 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.337 -1.202 -0.982 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -1.709 0.028 -1.533 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -0.250 -0.255 -1.927 0.00 0.00 +0.179 C ATOM 4 N LIG 1 0.522 -0.840 -0.814 0.00 0.00 -0.286 N ATOM 5 C LIG 1 0.950 0.035 0.187 0.00 0.00 +0.233 C ATOM 6 O LIG 1 0.517 1.186 0.293 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 -0.081 -2.097 -0.358 0.00 0.00 +0.127 C ATOM 8 C LIG 1 -1.554 -1.892 0.067 0.00 0.00 +0.128 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -6.423 -0.026 -0.133 0.00 0.00 +0.037 C ATOM 10 C LIG 1 -5.861 -0.975 -1.189 0.00 0.00 +0.152 C ATOM 11 C LIG 1 -5.579 -2.403 -0.724 0.00 0.00 +0.231 C ATOM 12 O LIG 1 -4.220 -2.338 -0.301 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 -3.705 -1.280 -0.987 0.00 0.00 +0.282 C ATOM 14 N LIG 1 -4.529 -0.476 -1.582 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 -6.501 -2.979 0.326 0.00 0.00 -0.005 A ATOM 16 C LIG 1 -6.138 -3.041 1.680 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -7.018 -3.559 2.631 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -8.271 -4.028 2.241 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -8.647 -3.970 0.901 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.768 -3.451 -0.051 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 21 ATOM 21 C LIG 1 0.508 0.898 -2.622 0.00 0.00 +0.235 C ATOM 22 N LIG 1 0.180 2.174 -2.219 0.00 0.00 -0.309 N ATOM 23 H LIG 1 -0.087 2.244 -1.238 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 1.449 0.681 -3.391 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 0.963 3.289 -2.703 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 0.314 4.556 -2.254 0.00 0.00 +0.007 A ATOM 27 S LIG 1 0.811 5.313 -0.800 0.00 0.00 -0.100 S ATOM 28 C LIG 1 -0.309 6.587 -1.006 0.00 0.00 +0.045 A ATOM 29 C LIG 1 -1.048 6.444 -2.158 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -0.687 5.272 -2.880 0.00 0.00 +0.013 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 3 21 BRANCH 5 31 ATOM 31 C LIG 1 2.108 -0.487 1.082 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 1.625 -0.392 2.473 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 1.340 0.580 2.635 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 2.568 -0.800 3.520 0.00 0.00 +0.054 C ATOM 35 C LIG 1 1.879 -0.572 4.879 0.00 0.00 +0.019 C ATOM 36 C LIG 1 2.759 -1.017 6.047 0.00 0.00 +0.002 C ATOM 37 C LIG 1 3.195 -2.470 5.896 0.00 0.00 +0.000 C ATOM 38 C LIG 1 3.888 -2.703 4.559 0.00 0.00 +0.002 C ATOM 39 C LIG 1 3.010 -2.267 3.386 0.00 0.00 +0.019 C ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 40 ATOM 40 C LIG 1 3.358 0.368 0.770 0.00 0.00 +0.028 C BRANCH 40 41 ATOM 41 C LIG 1 3.817 0.193 -0.686 0.00 0.00 +0.003 C BRANCH 41 42 ATOM 42 C LIG 1 4.905 1.189 -1.083 0.00 0.00 +0.017 C BRANCH 42 43 ATOM 43 C LIG 1 5.241 1.111 -2.574 0.00 0.00 +0.105 C BRANCH 43 44 ATOM 44 N LIG 1 4.182 1.764 -3.370 0.00 0.00 -0.195 NA ATOM 45 H LIG 1 3.260 1.296 -3.337 0.00 0.00 +0.148 HD BRANCH 44 46 ATOM 46 S LIG 1 4.533 2.068 -4.995 0.00 0.00 +0.027 S ATOM 47 O LIG 1 5.326 0.962 -5.488 0.00 0.00 -0.158 OA ATOM 48 O LIG 1 3.288 2.454 -5.619 0.00 0.00 -0.158 OA ATOM 49 C LIG 1 5.559 3.520 -4.890 0.00 0.00 +0.214 C ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 31 40 ENDBRANCH 5 31 TORSDOF 14