REMARK Name = BDB043752 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.258 0.234 -0.581 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.306 0.854 0.653 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.424 1.536 -0.099 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.306 -0.073 0.509 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.225 -1.084 1.212 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.462 0.673 1.533 0.00 0.00 +0.106 C BRANCH 6 7 ATOM 7 C LIG 1 -4.670 0.041 0.784 0.00 0.00 +0.146 C BRANCH 7 8 ATOM 8 O LIG 1 -5.063 0.839 -0.331 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 -4.280 0.974 -0.908 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -4.383 -1.374 0.291 0.00 0.00 +0.160 C BRANCH 10 11 ATOM 11 P LIG 1 -5.856 -2.381 0.171 0.00 0.00 +0.335 P ATOM 12 O LIG 1 -6.921 -1.940 -0.785 0.00 0.00 -0.258 OA BRANCH 11 14 ATOM 13 C LIG 1 -7.565 -3.225 1.908 0.00 0.00 +0.204 C ATOM 14 O LIG 1 -6.355 -2.522 1.702 0.00 0.00 -0.311 OA ENDBRANCH 11 14 BRANCH 11 15 ATOM 15 O LIG 1 -5.294 -3.866 -0.135 0.00 0.00 -0.311 OA ATOM 16 C LIG 1 -5.001 -4.176 -1.483 0.00 0.00 +0.204 C ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -3.817 1.988 2.270 0.00 0.00 +0.060 C BRANCH 17 18 ATOM 18 C LIG 1 -3.942 3.244 1.438 0.00 0.00 -0.046 A ATOM 19 C LIG 1 -2.815 4.037 1.172 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -2.930 5.208 0.421 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -4.172 5.602 -0.071 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.298 4.823 0.184 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.184 3.651 0.934 0.00 0.00 +0.004 A ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 0.841 -0.711 -0.351 0.00 0.00 -0.302 N ATOM 25 H LIG 1 0.643 -1.474 0.292 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.128 -0.433 -0.743 0.00 0.00 +0.234 C ATOM 27 O LIG 1 2.402 0.546 -1.437 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.191 -1.452 -0.286 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 4.460 -1.088 -0.897 0.00 0.00 -0.269 N ATOM 30 H LIG 1 4.575 -0.142 -1.244 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 5.488 -1.956 -1.057 0.00 0.00 +0.401 C ATOM 32 O LIG 1 5.467 -3.125 -0.706 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 6.517 -1.313 -1.650 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 7.761 -2.005 -1.930 0.00 0.00 +0.107 C ATOM 35 C LIG 1 8.432 -2.487 -0.639 0.00 0.00 +0.055 C ATOM 36 C LIG 1 8.659 -0.945 -2.584 0.00 0.00 +0.055 C ATOM 37 C LIG 1 7.548 -3.150 -2.927 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 3.277 -1.585 1.247 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 3.534 -0.291 1.987 0.00 0.00 -0.045 A ATOM 40 C LIG 1 2.476 0.412 2.582 0.00 0.00 +0.004 A ATOM 41 C LIG 1 2.713 1.615 3.249 0.00 0.00 +0.000 A ATOM 42 C LIG 1 4.007 2.125 3.333 0.00 0.00 +0.000 A ATOM 43 C LIG 1 5.066 1.431 2.752 0.00 0.00 +0.000 A ATOM 44 C LIG 1 4.832 0.228 2.084 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 -0.837 0.076 -1.992 0.00 0.00 +0.088 C BRANCH 45 46 ATOM 46 C LIG 1 -1.581 1.283 -2.449 0.00 0.00 +0.061 A ATOM 47 N LIG 1 -2.834 1.569 -1.950 0.00 0.00 -0.241 NA ATOM 48 C LIG 1 -3.202 2.683 -2.547 0.00 0.00 +0.196 A ATOM 49 N LIG 1 -2.238 3.137 -3.399 0.00 0.00 -0.351 N ATOM 50 H LIG 1 -2.292 3.974 -3.963 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 -1.194 2.255 -3.345 0.00 0.00 +0.107 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 19