REMARK Name = BDB044514 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.051 -1.072 -1.199 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.816 -2.718 -1.349 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.143 -1.728 -0.674 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.524 -1.354 0.190 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.360 -3.247 -2.361 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.113 -3.197 -0.657 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 N LIG 1 -3.892 -2.082 -0.109 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -4.118 -1.327 -0.745 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -3.856 -1.748 1.229 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -3.213 -2.394 2.055 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.766 -0.578 1.645 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -5.085 0.275 0.490 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -5.689 -0.088 -0.235 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -5.026 1.638 0.481 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -5.469 2.272 -0.465 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -4.464 2.147 1.599 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.374 3.577 1.815 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -3.412 4.219 0.817 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -3.787 3.724 3.228 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -5.753 4.247 1.790 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -6.041 -1.152 2.289 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -6.878 -0.103 2.981 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -7.976 0.480 2.333 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -8.732 1.465 2.972 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -8.392 1.883 4.257 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.300 1.310 4.909 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -6.545 0.324 4.274 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -3.978 -4.075 -1.577 0.00 0.00 +0.032 C BRANCH 28 29 ATOM 29 C LIG 1 -4.569 -3.342 -2.791 0.00 0.00 +0.002 C BRANCH 29 31 ATOM 30 C LIG 1 -5.859 -3.622 -4.943 0.00 0.00 +0.004 C ATOM 31 C LIG 1 -5.319 -4.314 -3.701 0.00 0.00 -0.003 C ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 32 ATOM 32 C LIG 1 -0.343 0.127 -2.091 0.00 0.00 +0.028 C BRANCH 32 33 ATOM 33 C LIG 1 -1.062 1.306 -1.399 0.00 0.00 -0.015 C ATOM 34 C LIG 1 -0.087 2.449 -1.104 0.00 0.00 +0.007 C ATOM 35 C LIG 1 -2.188 1.831 -2.294 0.00 0.00 +0.007 C ENDBRANCH 32 33 ENDBRANCH 1 32 BRANCH 1 36 ATOM 36 C LIG 1 1.033 -0.731 -0.054 0.00 0.00 +0.143 C BRANCH 36 37 ATOM 37 O LIG 1 0.329 -0.068 1.008 0.00 0.00 -0.389 OA ATOM 38 H LIG 1 1.001 0.147 1.686 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 1.695 -2.000 0.501 0.00 0.00 +0.129 C BRANCH 39 40 ATOM 40 C LIG 1 2.941 -1.619 1.269 0.00 0.00 +0.216 C ATOM 41 N LIG 1 3.975 -2.526 1.156 0.00 0.00 -0.304 N ATOM 42 H LIG 1 3.942 -3.120 0.334 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 3.009 -0.598 1.947 0.00 0.00 -0.276 OA BRANCH 41 44 ATOM 44 C LIG 1 5.318 -2.113 1.544 0.00 0.00 +0.156 C ATOM 45 C LIG 1 6.174 -3.318 1.903 0.00 0.00 +0.038 C BRANCH 44 46 ATOM 46 C LIG 1 5.939 -1.359 0.349 0.00 0.00 +0.233 C ATOM 47 N LIG 1 7.043 -0.589 0.660 0.00 0.00 -0.308 N ATOM 48 H LIG 1 7.284 -0.462 1.637 0.00 0.00 +0.149 HD ATOM 49 O LIG 1 5.509 -1.472 -0.798 0.00 0.00 -0.274 OA BRANCH 47 50 ATOM 50 C LIG 1 7.672 0.309 -0.329 0.00 0.00 +0.102 C BRANCH 50 51 ATOM 51 C LIG 1 8.885 -0.397 -1.004 0.00 0.00 +0.145 C BRANCH 51 52 ATOM 52 O LIG 1 9.792 -0.857 0.016 0.00 0.00 -0.389 OA ATOM 53 H LIG 1 9.278 -1.443 0.600 0.00 0.00 +0.210 HD ENDBRANCH 51 52 BRANCH 51 54 ATOM 54 C LIG 1 8.533 -1.594 -1.889 0.00 0.00 +0.153 C BRANCH 54 55 ATOM 55 C LIG 1 7.733 -1.201 -3.096 0.00 0.00 +0.307 C ATOM 56 O LIG 1 7.519 -0.071 -3.503 0.00 0.00 -0.251 OA BRANCH 55 57 ATOM 57 O LIG 1 7.270 -2.274 -3.768 0.00 0.00 -0.481 OA ATOM 58 H LIG 1 6.747 -1.886 -4.501 0.00 0.00 +0.295 HD ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 50 51 BRANCH 50 59 ATOM 59 C LIG 1 8.087 1.617 0.393 0.00 0.00 +0.028 C BRANCH 59 60 ATOM 60 C LIG 1 7.842 2.906 -0.423 0.00 0.00 -0.015 C ATOM 61 C LIG 1 8.702 2.995 -1.682 0.00 0.00 +0.007 C ATOM 62 C LIG 1 8.101 4.133 0.459 0.00 0.00 +0.007 C ENDBRANCH 59 60 ENDBRANCH 50 59 ENDBRANCH 47 50 ENDBRANCH 44 46 ENDBRANCH 41 44 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 1 36 TORSDOF 28