REMARK Name = BDB020376 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.041 0.041 0.630 0.00 0.00 +0.233 C ATOM 2 N LIG 1 1.285 -0.370 0.166 0.00 0.00 -0.286 N ATOM 3 C LIG 1 2.505 0.104 0.857 0.00 0.00 +0.179 C ATOM 4 C LIG 1 3.648 -0.932 0.883 0.00 0.00 +0.141 C ATOM 5 N LIG 1 3.808 -1.718 -0.350 0.00 0.00 -0.282 N ATOM 6 C LIG 1 2.928 -1.385 -1.463 0.00 0.00 +0.128 C ATOM 7 C LIG 1 1.477 -1.268 -0.979 0.00 0.00 +0.127 C ATOM 8 O LIG 1 -0.039 0.912 1.504 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 4.902 -2.524 -0.485 0.00 0.00 +0.281 C ATOM 10 O LIG 1 5.108 -3.019 -1.737 0.00 0.00 -0.463 OA ATOM 11 C LIG 1 6.418 -3.569 -1.693 0.00 0.00 +0.261 C ATOM 12 C LIG 1 6.655 -3.803 -0.211 0.00 0.00 +0.095 C ATOM 13 C LIG 1 6.265 -5.224 0.210 0.00 0.00 +0.039 C ATOM 14 C LIG 1 8.093 -3.499 0.202 0.00 0.00 +0.039 C ATOM 15 N LIG 1 5.737 -2.858 0.449 0.00 0.00 -0.227 NA ENDBRANCH 5 9 BRANCH 3 16 ATOM 16 C LIG 1 2.965 1.460 0.277 0.00 0.00 +0.235 C ATOM 17 N LIG 1 2.106 2.501 0.556 0.00 0.00 -0.309 N ATOM 18 H LIG 1 1.243 2.290 1.058 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 4.002 1.608 -0.367 0.00 0.00 -0.274 OA BRANCH 17 20 ATOM 20 C LIG 1 2.321 3.837 0.057 0.00 0.00 +0.146 C BRANCH 20 21 ATOM 21 C LIG 1 1.853 4.813 1.089 0.00 0.00 +0.007 A ATOM 22 S LIG 1 2.978 5.522 2.173 0.00 0.00 -0.100 S ATOM 23 C LIG 1 1.758 6.444 2.940 0.00 0.00 +0.045 A ATOM 24 C LIG 1 0.513 6.214 2.393 0.00 0.00 +0.008 A ATOM 25 C LIG 1 0.566 5.271 1.323 0.00 0.00 +0.013 A ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 3 16 BRANCH 1 26 ATOM 26 C LIG 1 -1.233 -0.631 0.045 0.00 0.00 +0.141 C BRANCH 26 27 ATOM 27 N LIG 1 -1.473 -0.274 -1.377 0.00 0.00 -0.303 NA ATOM 28 H LIG 1 -2.154 -0.939 -1.746 0.00 0.00 +0.123 HD BRANCH 27 29 ATOM 29 C LIG 1 -1.956 1.086 -1.659 0.00 0.00 +0.054 C ATOM 30 C LIG 1 -0.870 2.162 -1.474 0.00 0.00 +0.019 C ATOM 31 C LIG 1 -1.080 3.418 -2.326 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -2.546 3.646 -2.656 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -3.128 2.474 -3.447 0.00 0.00 +0.002 C ATOM 34 C LIG 1 -2.484 1.125 -3.104 0.00 0.00 +0.019 C ENDBRANCH 27 29 ENDBRANCH 26 27 BRANCH 26 35 ATOM 35 C LIG 1 -2.443 -0.424 0.981 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 -3.683 -1.220 0.560 0.00 0.00 +0.003 C BRANCH 36 37 ATOM 37 C LIG 1 -4.821 -1.062 1.574 0.00 0.00 +0.015 C BRANCH 37 38 ATOM 38 C LIG 1 -6.062 -1.857 1.141 0.00 0.00 +0.084 C BRANCH 38 40 ATOM 39 C LIG 1 -8.424 -2.235 1.407 0.00 0.00 +0.104 C ATOM 40 N LIG 1 -7.230 -1.626 2.007 0.00 0.00 -0.308 NA ATOM 41 C LIG 1 -7.037 -2.173 3.353 0.00 0.00 +0.104 C ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 26 35 ENDBRANCH 1 26 TORSDOF 12