REMARK Name = BDB043131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.136 -1.881 -0.274 0.00 0.00 +0.092 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -3.539 -0.459 -0.329 0.00 0.00 -0.339 N ATOM 3 H LIG 1 -2.896 0.152 0.191 0.00 0.00 +0.146 HD BRANCH 2 4 ATOM 4 C LIG 1 -3.989 0.172 -1.495 0.00 0.00 +0.038 A ATOM 5 C LIG 1 -4.099 1.581 -1.546 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.586 2.243 -2.685 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -5.028 1.507 -3.779 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -4.986 0.118 -3.731 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -4.485 -0.538 -2.599 0.00 0.00 +0.023 A BRANCH 5 10 ATOM 10 C LIG 1 -3.657 2.405 -0.392 0.00 0.00 +0.195 C ATOM 11 O LIG 1 -2.543 2.210 0.089 0.00 0.00 -0.287 OA BRANCH 10 12 ATOM 12 C LIG 1 -4.542 3.452 0.185 0.00 0.00 +0.022 A ATOM 13 C LIG 1 -3.951 4.529 0.858 0.00 0.00 +0.012 A ATOM 14 C LIG 1 -4.749 5.528 1.417 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -6.137 5.450 1.316 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -6.731 4.371 0.662 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -5.938 3.369 0.100 0.00 0.00 +0.012 A ENDBRANCH 10 12 ENDBRANCH 5 10 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 -1.796 -2.142 -1.009 0.00 0.00 +0.059 C BRANCH 18 22 ATOM 19 C LIG 1 1.749 -0.444 0.818 0.00 0.00 +0.121 A ATOM 20 C LIG 1 1.463 -1.805 0.949 0.00 0.00 +0.046 A ATOM 21 C LIG 1 0.326 -2.358 0.356 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -0.552 -1.555 -0.381 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -0.247 -0.198 -0.528 0.00 0.00 +0.007 A ATOM 24 C LIG 1 0.889 0.357 0.073 0.00 0.00 +0.046 A BRANCH 19 25 ATOM 25 O LIG 1 2.894 -0.044 1.447 0.00 0.00 -0.492 OA BRANCH 25 26 ATOM 26 C LIG 1 3.239 1.345 1.442 0.00 0.00 +0.235 C BRANCH 26 27 ATOM 27 C LIG 1 4.008 1.737 0.180 0.00 0.00 +0.100 C BRANCH 27 30 ATOM 28 C LIG 1 5.198 -1.288 -0.716 0.00 0.00 +0.088 C ATOM 29 C LIG 1 5.839 -0.059 -0.217 0.00 0.00 +0.126 A ATOM 30 C LIG 1 5.391 1.188 0.162 0.00 0.00 +0.086 A ATOM 31 N LIG 1 6.461 1.958 0.563 0.00 0.00 -0.214 NA ATOM 32 C LIG 1 7.506 1.163 0.421 0.00 0.00 +0.228 A ATOM 33 O LIG 1 7.195 -0.086 -0.053 0.00 0.00 -0.440 OA BRANCH 32 34 ATOM 34 C LIG 1 8.916 1.433 0.695 0.00 0.00 +0.037 A ATOM 35 C LIG 1 9.912 0.466 0.491 0.00 0.00 +0.013 A ATOM 36 C LIG 1 11.253 0.753 0.762 0.00 0.00 +0.001 A ATOM 37 C LIG 1 11.615 2.011 1.239 0.00 0.00 +0.000 A ATOM 38 C LIG 1 10.639 2.982 1.447 0.00 0.00 +0.001 A ATOM 39 C LIG 1 9.298 2.694 1.176 0.00 0.00 +0.013 A ENDBRANCH 32 34 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 19 25 ENDBRANCH 18 22 ENDBRANCH 1 18 BRANCH 1 40 ATOM 40 C LIG 1 -3.125 -2.332 1.218 0.00 0.00 +0.125 C BRANCH 40 41 ATOM 41 N LIG 1 -2.916 -3.772 1.421 0.00 0.00 -0.327 N ATOM 42 H LIG 1 -2.029 -4.088 1.036 0.00 0.00 +0.148 HD BRANCH 41 43 ATOM 43 C LIG 1 -3.868 -4.615 0.859 0.00 0.00 +0.119 A ATOM 44 N LIG 1 -3.387 -5.524 -0.010 0.00 0.00 -0.241 NA ATOM 45 C LIG 1 -4.272 -6.370 -0.583 0.00 0.00 +0.113 A ATOM 46 C LIG 1 -5.633 -6.350 -0.335 0.00 0.00 +0.020 A ATOM 47 C LIG 1 -6.114 -5.409 0.564 0.00 0.00 +0.005 A ATOM 48 C LIG 1 -5.219 -4.531 1.172 0.00 0.00 +0.043 A ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 14