REMARK Name = BDB043746 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.360 -0.644 -0.523 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.907 -1.929 -2.014 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.401 -0.737 -1.557 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.649 0.138 -2.018 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.413 -3.001 -1.671 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.029 -1.800 -3.073 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 3.791 0.566 -3.160 0.00 0.00 +0.401 C ATOM 8 N LIG 1 3.951 -0.714 -2.738 0.00 0.00 -0.269 N ATOM 9 H LIG 1 4.536 -0.821 -1.921 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 2.974 0.923 -3.992 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 4.633 1.359 -2.460 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 5.637 3.331 -1.631 0.00 0.00 +0.055 C ATOM 13 C LIG 1 4.574 2.802 -2.604 0.00 0.00 +0.107 C ATOM 14 C LIG 1 3.208 3.348 -2.172 0.00 0.00 +0.055 C ATOM 15 C LIG 1 4.944 3.239 -4.025 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 3.774 -3.130 -3.298 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 4.766 -3.498 -2.213 0.00 0.00 -0.045 A ATOM 18 C LIG 1 4.358 -4.205 -1.074 0.00 0.00 +0.004 A ATOM 19 C LIG 1 5.275 -4.519 -0.069 0.00 0.00 +0.000 A ATOM 20 C LIG 1 6.609 -4.135 -0.193 0.00 0.00 +0.000 A ATOM 21 C LIG 1 7.029 -3.438 -1.324 0.00 0.00 +0.000 A ATOM 22 C LIG 1 6.113 -3.123 -2.329 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -0.268 0.758 -0.662 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -1.466 1.106 -0.131 0.00 0.00 -0.308 N ATOM 25 H LIG 1 -1.633 2.093 -0.299 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 0.314 1.632 -1.322 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -2.429 0.513 0.820 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 C LIG 1 -2.770 -0.958 0.502 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 -4.271 -1.318 0.601 0.00 0.00 -0.009 C ATOM 30 C LIG 1 -5.067 -0.675 -0.558 0.00 0.00 +0.003 C ATOM 31 C LIG 1 -6.340 -1.450 -0.873 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -6.032 -2.875 -1.334 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -4.749 -3.444 -0.725 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -4.467 -2.850 0.649 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -1.996 0.761 2.294 0.00 0.00 +0.146 C BRANCH 35 36 ATOM 36 O LIG 1 -1.390 2.050 2.422 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 -0.457 1.940 2.124 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 -3.083 0.650 3.353 0.00 0.00 +0.160 C BRANCH 38 39 ATOM 39 P LIG 1 -4.474 1.746 3.217 0.00 0.00 +0.335 P ATOM 40 O LIG 1 -3.955 3.227 3.589 0.00 0.00 -0.308 OA ATOM 41 C LIG 1 -4.966 4.175 3.887 0.00 0.00 +0.172 C ATOM 42 C LIG 1 -5.775 3.711 5.091 0.00 0.00 +0.057 C ATOM 43 C LIG 1 -6.376 2.333 4.843 0.00 0.00 +0.172 C ATOM 44 O LIG 1 -5.350 1.401 4.536 0.00 0.00 -0.308 OA ATOM 45 O LIG 1 -5.292 1.682 1.964 0.00 0.00 -0.258 OA ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 46 ATOM 46 C LIG 1 0.947 -0.928 0.862 0.00 0.00 +0.088 C BRANCH 46 47 ATOM 47 C LIG 1 1.816 0.171 1.371 0.00 0.00 +0.061 A ATOM 48 N LIG 1 1.275 1.222 2.079 0.00 0.00 -0.241 NA ATOM 49 C LIG 1 2.282 2.029 2.325 0.00 0.00 +0.196 A ATOM 50 N LIG 1 3.453 1.539 1.821 0.00 0.00 -0.351 N ATOM 51 H LIG 1 4.353 1.996 1.860 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 3.172 0.352 1.208 0.00 0.00 +0.107 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 17