REMARK Name = BDB020263 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.216 -0.780 -1.177 0.00 0.00 +0.179 C ATOM 2 N LIG 1 -0.146 -1.257 -1.496 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.912 -1.692 -0.408 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -0.499 -1.579 0.752 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -0.791 -0.481 -2.567 0.00 0.00 +0.127 C ATOM 6 C LIG 1 -0.304 0.988 -2.618 0.00 0.00 +0.130 C ATOM 7 N LIG 1 0.159 1.475 -1.312 0.00 0.00 -0.263 N ATOM 8 C LIG 1 -0.177 2.707 -0.776 0.00 0.00 +0.408 C ATOM 9 O LIG 1 0.309 3.129 0.269 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 1.131 0.636 -0.590 0.00 0.00 +0.143 C ENDROOT BRANCH 1 13 ATOM 11 N LIG 1 2.970 -1.346 0.504 0.00 0.00 -0.310 N ATOM 12 H LIG 1 3.008 -0.366 0.739 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 2.065 -1.829 -0.414 0.00 0.00 +0.235 C ATOM 14 O LIG 1 1.995 -3.030 -0.690 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 C LIG 1 3.848 -2.222 1.247 0.00 0.00 +0.139 C BRANCH 15 20 ATOM 16 C LIG 1 7.474 -1.030 1.029 0.00 0.00 +0.125 A ATOM 17 C LIG 1 7.910 -1.693 -0.134 0.00 0.00 +0.008 A ATOM 18 C LIG 1 7.021 -2.536 -0.820 0.00 0.00 +0.009 A ATOM 19 C LIG 1 5.713 -2.708 -0.369 0.00 0.00 +0.006 A ATOM 20 C LIG 1 5.271 -2.050 0.782 0.00 0.00 -0.027 A ATOM 21 C LIG 1 6.157 -1.204 1.470 0.00 0.00 +0.051 A BRANCH 16 23 ATOM 22 C LIG 1 8.064 0.289 2.928 0.00 0.00 +0.277 C ATOM 23 O LIG 1 8.404 -0.239 1.653 0.00 0.00 -0.495 OA ENDBRANCH 16 23 BRANCH 17 24 ATOM 24 C LIG 1 9.326 -1.552 -0.643 0.00 0.00 +0.117 C BRANCH 24 25 ATOM 25 N LIG 1 10.240 -2.450 0.060 0.00 0.00 -0.326 NA ATOM 26 H LIG 1 10.229 -2.181 1.044 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 9.856 -3.393 0.032 0.00 0.00 +0.119 HD ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 20 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 28 ATOM 28 C LIG 1 -2.287 -2.368 -0.659 0.00 0.00 +0.138 C BRANCH 28 29 ATOM 29 N LIG 1 -2.414 -2.898 -2.035 0.00 0.00 -0.320 NA ATOM 30 H LIG 1 -3.199 -3.549 -2.065 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 -1.582 -3.462 -2.225 0.00 0.00 +0.119 HD ENDBRANCH 28 29 BRANCH 28 32 ATOM 32 C LIG 1 -3.426 -1.407 -0.277 0.00 0.00 +0.031 C BRANCH 32 33 ATOM 33 C LIG 1 -4.849 -2.008 -0.334 0.00 0.00 -0.009 C ATOM 34 C LIG 1 -5.907 -0.932 0.001 0.00 0.00 +0.003 C ATOM 35 C LIG 1 -6.329 -0.971 1.464 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -6.954 -2.315 1.838 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -6.417 -3.486 1.012 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -4.978 -3.249 0.572 0.00 0.00 +0.003 C ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 3 28 BRANCH 8 39 ATOM 39 O LIG 1 -1.109 3.381 -1.553 0.00 0.00 -0.411 OA BRANCH 39 40 ATOM 40 C LIG 1 -1.588 4.567 -0.977 0.00 0.00 +0.141 A ATOM 41 C LIG 1 -2.834 4.564 -0.313 0.00 0.00 +0.025 A ATOM 42 C LIG 1 -3.311 5.791 0.203 0.00 0.00 -0.014 A ATOM 43 C LIG 1 -4.545 5.826 0.873 0.00 0.00 +0.008 A ATOM 44 C LIG 1 -5.306 4.667 1.036 0.00 0.00 +0.001 A ATOM 45 C LIG 1 -4.844 3.457 0.531 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -2.545 6.959 0.034 0.00 0.00 +0.009 A ATOM 47 C LIG 1 -1.321 6.930 -0.641 0.00 0.00 +0.004 A ATOM 48 C LIG 1 -3.621 3.405 -0.139 0.00 0.00 +0.012 A ATOM 49 C LIG 1 -0.842 5.733 -1.158 0.00 0.00 +0.047 A ENDBRANCH 39 40 ENDBRANCH 8 39 TORSDOF 12