REMARK Name = BDB043692 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.633 0.188 1.534 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.594 -0.737 1.100 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.434 -1.249 1.962 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.606 0.085 0.621 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.734 0.737 -0.414 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.855 -0.976 0.408 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.234 -2.468 0.545 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -2.167 -3.468 0.031 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -1.788 -3.280 -1.448 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -2.909 -3.690 -2.401 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.344 -5.131 -2.153 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.724 -5.371 -0.695 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -2.623 -4.922 0.266 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.002 -0.077 0.965 0.00 0.00 +0.147 C BRANCH 14 21 ATOM 15 C LIG 1 -6.397 4.228 0.579 0.00 0.00 +0.132 C ATOM 16 N LIG 1 -5.278 3.312 0.676 0.00 0.00 -0.299 N ATOM 17 C LIG 1 -3.889 3.742 0.757 0.00 0.00 +0.032 C ATOM 18 C LIG 1 -3.385 4.260 -0.599 0.00 0.00 +0.031 C ATOM 19 C LIG 1 -3.654 4.806 1.834 0.00 0.00 +0.031 C ATOM 20 C LIG 1 -3.193 2.424 1.141 0.00 0.00 +0.040 C ATOM 21 C LIG 1 -3.998 1.351 0.399 0.00 0.00 +0.107 C ATOM 22 C LIG 1 -5.395 1.949 0.426 0.00 0.00 +0.221 C ATOM 23 O LIG 1 -6.432 1.335 0.234 0.00 0.00 -0.275 OA ENDBRANCH 14 21 BRANCH 14 24 ATOM 24 O LIG 1 -3.958 -0.064 2.405 0.00 0.00 -0.389 OA ATOM 25 H LIG 1 -4.880 0.090 2.694 0.00 0.00 +0.210 HD ENDBRANCH 14 24 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 26 ATOM 26 N LIG 1 1.774 0.591 0.709 0.00 0.00 -0.302 N ATOM 27 H LIG 1 1.750 1.532 0.330 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 2.453 -0.358 -0.028 0.00 0.00 +0.234 C ATOM 29 O LIG 1 2.192 -1.561 0.047 0.00 0.00 -0.274 OA BRANCH 28 30 ATOM 30 C LIG 1 3.568 0.183 -0.945 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 N LIG 1 4.383 -0.964 -1.328 0.00 0.00 -0.269 N ATOM 32 H LIG 1 3.945 -1.881 -1.349 0.00 0.00 +0.153 HD ATOM 33 C LIG 1 5.740 -0.940 -1.323 0.00 0.00 +0.401 C ATOM 34 O LIG 1 6.416 0.059 -1.132 0.00 0.00 -0.226 OA BRANCH 33 35 ATOM 35 O LIG 1 6.197 -2.191 -1.543 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 7.619 -2.478 -1.524 0.00 0.00 +0.107 C ATOM 37 C LIG 1 8.213 -2.219 -0.134 0.00 0.00 +0.055 C ATOM 38 C LIG 1 8.368 -1.705 -2.617 0.00 0.00 +0.055 C ATOM 39 C LIG 1 7.717 -3.980 -1.831 0.00 0.00 +0.055 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 40 ATOM 40 C LIG 1 3.004 0.878 -2.195 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C LIG 1 2.599 2.317 -1.965 0.00 0.00 -0.045 A ATOM 42 C LIG 1 1.259 2.710 -2.088 0.00 0.00 +0.004 A ATOM 43 C LIG 1 0.885 4.035 -1.857 0.00 0.00 +0.000 A ATOM 44 C LIG 1 1.847 4.982 -1.510 0.00 0.00 +0.000 A ATOM 45 C LIG 1 3.185 4.605 -1.401 0.00 0.00 +0.000 A ATOM 46 C LIG 1 3.561 3.281 -1.631 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 30 40 ENDBRANCH 28 30 ENDBRANCH 1 26 BRANCH 1 47 ATOM 47 C LIG 1 0.368 1.215 2.646 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C LIG 1 -0.245 0.622 3.872 0.00 0.00 +0.038 A ATOM 49 N LIG 1 -1.588 0.378 4.035 0.00 0.00 -0.348 N ATOM 50 H LIG 1 -2.334 0.515 3.356 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 -1.766 -0.141 5.285 0.00 0.00 +0.196 A ATOM 52 N LIG 1 -0.628 -0.249 5.927 0.00 0.00 -0.244 NA ATOM 53 C LIG 1 0.324 0.223 5.064 0.00 0.00 +0.133 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 16