REMARK Name = BDB022676 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.916 -0.952 2.562 0.00 0.00 -0.029 A ATOM 2 C LIG 1 0.126 -1.248 1.665 0.00 0.00 +0.028 A ATOM 3 C LIG 1 1.458 -1.321 2.094 0.00 0.00 +0.034 A ATOM 4 C LIG 1 1.743 -1.093 3.440 0.00 0.00 +0.023 A ATOM 5 C LIG 1 0.717 -0.790 4.341 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -0.605 -0.719 3.906 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.429 -1.633 1.121 0.00 0.00 -0.284 N ATOM 8 H LIG 1 2.082 -1.736 0.174 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 3.805 -1.717 1.289 0.00 0.00 +0.238 C ATOM 10 O LIG 1 4.416 -1.531 2.340 0.00 0.00 -0.273 OA BRANCH 9 11 ATOM 11 C LIG 1 4.527 -2.196 0.002 0.00 0.00 +0.162 C ATOM 12 N LIG 1 5.902 -1.678 -0.056 0.00 0.00 -0.286 N ATOM 13 C LIG 1 6.059 -0.364 -0.456 0.00 0.00 +0.240 C ATOM 14 O LIG 1 5.101 0.353 -0.743 0.00 0.00 -0.271 OA ATOM 15 C LIG 1 6.932 -2.571 0.465 0.00 0.00 +0.109 C ATOM 16 C LIG 1 7.001 -3.840 -0.383 0.00 0.00 +0.019 C ATOM 17 C LIG 1 5.625 -4.301 -0.883 0.00 0.00 +0.004 C ATOM 18 C LIG 1 4.487 -3.736 -0.038 0.00 0.00 +0.032 C BRANCH 13 19 ATOM 19 C LIG 1 7.444 0.159 -0.569 0.00 0.00 +0.064 C ATOM 20 C LIG 1 7.671 1.478 -0.464 0.00 0.00 -0.007 C BRANCH 20 21 ATOM 21 C LIG 1 9.028 2.108 -0.591 0.00 0.00 +0.111 C BRANCH 21 22 ATOM 22 N LIG 1 9.198 3.045 -1.705 0.00 0.00 -0.305 NA ATOM 23 C LIG 1 9.008 2.414 -3.008 0.00 0.00 +0.104 C ATOM 24 C LIG 1 8.377 4.246 -1.574 0.00 0.00 +0.104 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 13 19 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 25 ATOM 25 C LIG 1 -2.341 -0.881 2.072 0.00 0.00 +0.139 C BRANCH 25 26 ATOM 26 N LIG 1 -2.495 0.255 1.196 0.00 0.00 -0.309 N ATOM 27 H LIG 1 -2.011 1.105 1.489 0.00 0.00 +0.149 HD BRANCH 26 31 ATOM 28 C LIG 1 -5.027 3.485 -0.773 0.00 0.00 +0.019 A ATOM 29 C LIG 1 -5.088 2.123 -0.549 0.00 0.00 +0.166 A ATOM 30 N LIG 1 -3.938 1.806 0.111 0.00 0.00 -0.183 N ATOM 31 C LIG 1 -3.676 0.493 0.521 0.00 0.00 +0.221 A ATOM 32 N LIG 1 -4.561 -0.421 0.252 0.00 0.00 -0.181 NA ATOM 33 C LIG 1 -5.703 -0.068 -0.440 0.00 0.00 +0.220 A ATOM 34 N LIG 1 -3.128 2.857 0.375 0.00 0.00 -0.170 NA ATOM 35 N LIG 1 -5.989 1.150 -0.835 0.00 0.00 -0.195 NA ATOM 36 C LIG 1 -3.795 3.876 -0.180 0.00 0.00 +0.141 A BRANCH 28 38 ATOM 37 C LIG 1 -6.695 5.333 -0.507 0.00 0.00 +0.012 C ATOM 38 C LIG 1 -6.040 4.341 -1.471 0.00 0.00 +0.018 C ATOM 39 C LIG 1 -5.434 5.076 -2.668 0.00 0.00 +0.012 C ENDBRANCH 28 38 BRANCH 33 40 ATOM 40 N LIG 1 -6.622 -1.031 -0.737 0.00 0.00 -0.310 N ATOM 41 H LIG 1 -7.484 -0.632 -1.087 0.00 0.00 +0.149 HD BRANCH 40 42 ATOM 42 C LIG 1 -6.696 -2.324 -0.077 0.00 0.00 +0.077 C ATOM 43 C LIG 1 -7.289 -2.192 1.327 0.00 0.00 +0.050 C ATOM 44 C LIG 1 -8.794 -1.975 1.281 0.00 0.00 +0.161 C ATOM 45 O LIG 1 -9.427 -3.014 0.536 0.00 0.00 -0.380 OA ATOM 46 C LIG 1 -9.009 -3.028 -0.827 0.00 0.00 +0.161 C ATOM 47 C LIG 1 -7.514 -3.298 -0.929 0.00 0.00 +0.050 C ENDBRANCH 40 42 ENDBRANCH 33 40 ENDBRANCH 26 31 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 11