REMARK Name = BDB044492 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.348 -2.401 -2.050 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.577 -3.023 -1.283 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.965 -2.023 -2.210 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.342 -1.297 -3.129 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.953 -2.598 -1.177 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -3.125 -1.722 -1.195 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.447 -1.445 -2.114 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.458 -0.945 -0.103 0.00 0.00 +0.235 C ATOM 9 O LIG 1 -2.868 -1.056 0.971 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.672 -0.005 -0.326 0.00 0.00 +0.169 C BRANCH 10 11 ATOM 11 N LIG 1 -5.153 0.529 0.966 0.00 0.00 -0.259 N ATOM 12 C LIG 1 -4.422 1.511 1.619 0.00 0.00 +0.404 C ATOM 13 O LIG 1 -3.434 2.057 1.146 0.00 0.00 -0.226 OA ATOM 14 C LIG 1 -6.187 -0.241 1.639 0.00 0.00 +0.136 C BRANCH 12 15 ATOM 15 O LIG 1 -4.947 1.819 2.834 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.368 2.866 3.654 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -5.241 2.896 4.918 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -2.930 2.531 4.063 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -4.467 4.231 2.963 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -4.393 1.050 -1.422 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -5.599 1.902 -1.758 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -6.597 1.418 -2.616 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.711 2.203 -2.917 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -7.842 3.475 -2.358 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.857 3.964 -1.502 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.741 3.183 -1.204 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -2.316 -4.038 -1.570 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C LIG 1 -3.411 -4.690 -0.743 0.00 0.00 -0.045 A ATOM 29 C LIG 1 -3.491 -4.532 0.649 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -4.511 -5.149 1.379 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -5.454 -5.943 0.731 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.377 -6.124 -0.648 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -4.359 -5.506 -1.380 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 1.448 -2.079 -2.982 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 1.674 -0.555 -3.239 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 0.658 0.031 -4.062 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 -0.210 -0.311 -3.756 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 1.820 0.268 -1.954 0.00 0.00 +0.129 C BRANCH 38 41 ATOM 39 N LIG 1 3.442 1.441 -0.615 0.00 0.00 -0.304 N ATOM 40 H LIG 1 2.672 1.560 0.035 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 3.275 0.461 -1.573 0.00 0.00 +0.216 C ATOM 42 O LIG 1 4.203 -0.186 -2.043 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 4.772 1.782 -0.101 0.00 0.00 +0.162 C BRANCH 43 44 ATOM 44 C LIG 1 5.106 0.790 1.035 0.00 0.00 +0.234 C ATOM 45 N LIG 1 6.384 0.286 1.000 0.00 0.00 -0.308 N ATOM 46 H LIG 1 7.064 0.667 0.358 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 4.283 0.473 1.895 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 6.885 -0.635 2.000 0.00 0.00 +0.159 C BRANCH 48 49 ATOM 49 C LIG 1 7.706 0.081 3.046 0.00 0.00 +0.058 A ATOM 50 N LIG 1 9.027 0.263 2.777 0.00 0.00 -0.258 NA ATOM 51 C LIG 1 9.758 0.955 3.680 0.00 0.00 +0.111 A ATOM 52 C LIG 1 9.235 1.484 4.847 0.00 0.00 +0.020 A ATOM 53 C LIG 1 7.878 1.304 5.099 0.00 0.00 +0.003 A ATOM 54 C LIG 1 7.097 0.596 4.189 0.00 0.00 +0.025 A ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 55 ATOM 55 C LIG 1 4.803 3.278 0.312 0.00 0.00 +0.015 C ATOM 56 C LIG 1 3.929 3.607 1.528 0.00 0.00 +0.010 C BRANCH 55 58 ATOM 57 C LIG 1 6.902 3.725 1.787 0.00 0.00 +0.004 C ATOM 58 C LIG 1 6.231 3.858 0.430 0.00 0.00 +0.002 C ENDBRANCH 55 58 ENDBRANCH 43 55 ENDBRANCH 39 43 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 59 ATOM 59 C LIG 1 1.284 -2.878 -4.300 0.00 0.00 +0.028 C BRANCH 59 60 ATOM 60 C LIG 1 2.468 -3.794 -4.669 0.00 0.00 -0.015 C ATOM 61 C LIG 1 2.648 -4.936 -3.668 0.00 0.00 +0.007 C ATOM 62 C LIG 1 3.775 -3.022 -4.858 0.00 0.00 +0.007 C ENDBRANCH 59 60 ENDBRANCH 34 59 ENDBRANCH 1 34 TORSDOF 23