REMARK Name = BDB025533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.368 2.482 -1.529 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.497 2.059 -0.705 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.143 0.873 -0.982 0.00 0.00 +0.241 C ATOM 4 O LIG 1 -1.736 0.154 -1.899 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 -1.789 3.044 0.327 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.643 4.057 0.253 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.190 3.961 -1.204 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.671 1.296 -2.199 0.00 0.00 -0.302 N ATOM 9 H LIG 1 1.251 1.268 -3.128 0.00 0.00 +0.150 HD ATOM 10 C LIG 1 0.897 1.694 -1.135 0.00 0.00 +0.234 C ATOM 11 O LIG 1 1.216 1.482 0.035 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.846 0.441 -2.014 0.00 0.00 +0.163 C BRANCH 12 16 ATOM 13 N LIG 1 3.806 -1.463 -3.277 0.00 0.00 -0.328 N ATOM 14 H LIG 1 4.384 -1.688 -2.473 0.00 0.00 +0.145 HD ATOM 15 H LIG 1 3.999 -1.934 -4.149 0.00 0.00 +0.145 HD ATOM 16 C LIG 1 3.027 -0.344 -3.326 0.00 0.00 +0.231 C ATOM 17 O LIG 1 2.502 -0.001 -4.386 0.00 0.00 -0.274 OA ENDBRANCH 12 16 BRANCH 12 18 ATOM 18 C LIG 1 4.087 1.290 -1.692 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 5.258 0.486 -1.175 0.00 0.00 -0.045 A ATOM 20 C LIG 1 5.234 -0.049 0.117 0.00 0.00 +0.004 A ATOM 21 C LIG 1 6.296 -0.834 0.577 0.00 0.00 +0.009 A ATOM 22 C LIG 1 7.408 -1.101 -0.237 0.00 0.00 -0.018 A ATOM 23 C LIG 1 7.428 -0.547 -1.527 0.00 0.00 +0.009 A ATOM 24 C LIG 1 6.370 0.240 -1.990 0.00 0.00 +0.004 A BRANCH 22 25 ATOM 25 C LIG 1 8.522 -1.933 0.244 0.00 0.00 -0.018 A ATOM 26 C LIG 1 9.224 -1.594 1.413 0.00 0.00 +0.008 A ATOM 27 C LIG 1 10.290 -2.377 1.866 0.00 0.00 +0.001 A ATOM 28 C LIG 1 10.666 -3.516 1.159 0.00 0.00 +0.000 A ATOM 29 C LIG 1 9.981 -3.869 -0.003 0.00 0.00 +0.001 A ATOM 30 C LIG 1 8.920 -3.082 -0.458 0.00 0.00 +0.008 A ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 31 ATOM 31 O LIG 1 -1.064 5.379 0.547 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 -1.250 5.426 1.501 0.00 0.00 +0.210 HD ENDBRANCH 6 31 BRANCH 3 33 ATOM 33 C LIG 1 -3.339 0.474 -0.104 0.00 0.00 +0.198 C BRANCH 33 34 ATOM 34 C LIG 1 -3.640 -1.056 -0.189 0.00 0.00 +0.029 C ATOM 35 C LIG 1 -2.460 -1.938 0.329 0.00 0.00 -0.005 C ATOM 36 C LIG 1 -2.287 -1.798 1.854 0.00 0.00 +0.007 C ATOM 37 C LIG 1 -3.575 -2.223 2.577 0.00 0.00 -0.010 C ATOM 38 C LIG 1 -3.877 -3.694 2.240 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -4.054 -3.860 0.722 0.00 0.00 -0.010 C ATOM 40 C LIG 1 -5.219 -2.976 0.253 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -4.742 -1.347 2.096 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -2.766 -3.416 0.008 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -4.928 -1.494 0.574 0.00 0.00 -0.005 C ENDBRANCH 33 34 BRANCH 33 44 ATOM 44 N LIG 1 -4.495 1.280 -0.479 0.00 0.00 -0.239 N ATOM 45 N LIG 1 -4.938 1.321 -1.747 0.00 0.00 -0.065 NA ATOM 46 N LIG 1 -6.010 2.103 -1.773 0.00 0.00 -0.134 NA ATOM 47 C LIG 1 -6.247 2.534 -0.501 0.00 0.00 +0.086 A ATOM 48 C LIG 1 -5.294 2.023 0.346 0.00 0.00 +0.134 A BRANCH 47 49 ATOM 49 C LIG 1 -7.445 3.441 -0.135 0.00 0.00 +0.041 C ATOM 50 C LIG 1 -7.414 4.325 1.082 0.00 0.00 +0.010 C ATOM 51 C LIG 1 -8.290 3.105 1.067 0.00 0.00 +0.010 C ENDBRANCH 47 49 ENDBRANCH 33 44 ENDBRANCH 3 33 TORSDOF 11