REMARK Name = BDB043903 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.128 0.051 1.054 0.00 0.00 -0.310 N ATOM 2 H LIG 1 -1.327 -0.434 0.180 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.579 -0.510 2.222 0.00 0.00 +0.217 C ATOM 4 O LIG 1 -1.651 0.113 3.280 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.057 -1.955 2.149 0.00 0.00 +0.086 C BRANCH 5 6 ATOM 6 C LIG 1 -1.102 -2.916 1.416 0.00 0.00 +0.048 C BRANCH 6 7 ATOM 7 C LIG 1 0.286 -3.025 2.011 0.00 0.00 -0.047 A ATOM 8 C LIG 1 0.486 -3.297 3.372 0.00 0.00 +0.003 A ATOM 9 C LIG 1 1.777 -3.407 3.894 0.00 0.00 +0.000 A ATOM 10 C LIG 1 2.882 -3.268 3.059 0.00 0.00 +0.000 A ATOM 11 C LIG 1 2.697 -3.024 1.702 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.409 -2.899 1.180 0.00 0.00 +0.003 A ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -3.512 -2.026 1.664 0.00 0.00 +0.089 C BRANCH 13 14 ATOM 14 C LIG 1 -3.775 -1.622 0.222 0.00 0.00 +0.155 C ATOM 15 O LIG 1 -2.859 -1.502 -0.598 0.00 0.00 -0.295 OA BRANCH 14 16 ATOM 16 C LIG 1 -5.242 -1.369 -0.177 0.00 0.00 +0.147 C BRANCH 16 17 ATOM 17 N LIG 1 -5.221 -0.695 -1.470 0.00 0.00 -0.271 N ATOM 18 H LIG 1 -4.357 -0.674 -2.001 0.00 0.00 +0.153 HD ATOM 19 C LIG 1 -6.212 0.146 -1.870 0.00 0.00 +0.401 C ATOM 20 O LIG 1 -7.256 0.323 -1.263 0.00 0.00 -0.226 OA BRANCH 19 21 ATOM 21 O LIG 1 -5.840 0.753 -3.017 0.00 0.00 -0.446 OA BRANCH 21 22 ATOM 22 C LIG 1 -6.741 1.751 -3.511 0.00 0.00 +0.269 C BRANCH 22 23 ATOM 23 C LIG 1 -6.276 3.114 -3.067 0.00 0.00 -0.010 A ATOM 24 C LIG 1 -5.279 3.793 -3.781 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -4.824 5.041 -3.350 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.364 5.620 -2.203 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -6.351 4.950 -1.483 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -6.803 3.701 -1.910 0.00 0.00 +0.007 A ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 29 ATOM 29 C LIG 1 -6.059 -2.670 -0.263 0.00 0.00 +0.065 C BRANCH 29 30 ATOM 30 C LIG 1 -6.625 -3.136 1.059 0.00 0.00 -0.045 A ATOM 31 C LIG 1 -7.497 -2.315 1.790 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -8.013 -2.741 3.013 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -7.676 -3.997 3.514 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.832 -4.831 2.785 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.315 -4.408 1.559 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 16 29 ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 5 13 ENDBRANCH 3 5 BRANCH 1 36 ATOM 36 C LIG 1 -0.719 1.458 0.934 0.00 0.00 +0.102 C BRANCH 36 37 ATOM 37 C LIG 1 0.369 1.892 1.959 0.00 0.00 +0.143 C BRANCH 37 38 ATOM 38 O LIG 1 0.798 3.236 1.688 0.00 0.00 -0.389 OA ATOM 39 H LIG 1 1.276 3.552 2.472 0.00 0.00 +0.210 HD ENDBRANCH 37 38 BRANCH 37 40 ATOM 40 C LIG 1 1.597 0.980 2.055 0.00 0.00 +0.129 C BRANCH 40 43 ATOM 41 N LIG 1 3.672 0.350 0.997 0.00 0.00 -0.304 N ATOM 42 H LIG 1 3.966 0.071 1.929 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 2.397 0.821 0.775 0.00 0.00 +0.216 C ATOM 44 O LIG 1 1.981 1.051 -0.353 0.00 0.00 -0.276 OA BRANCH 41 45 ATOM 45 C LIG 1 4.643 0.195 -0.084 0.00 0.00 +0.159 C BRANCH 45 46 ATOM 46 C LIG 1 5.604 -0.931 0.339 0.00 0.00 +0.234 C ATOM 47 N LIG 1 6.146 -1.645 -0.706 0.00 0.00 -0.310 N ATOM 48 H LIG 1 5.988 -1.326 -1.652 0.00 0.00 +0.149 HD ATOM 49 O LIG 1 5.866 -1.158 1.520 0.00 0.00 -0.274 OA BRANCH 47 50 ATOM 50 C LIG 1 7.200 -2.613 -0.506 0.00 0.00 +0.139 C BRANCH 50 51 ATOM 51 C LIG 1 8.537 -2.005 -0.841 0.00 0.00 -0.030 A ATOM 52 C LIG 1 9.202 -1.204 0.097 0.00 0.00 +0.005 A ATOM 53 C LIG 1 10.423 -0.606 -0.220 0.00 0.00 +0.000 A ATOM 54 C LIG 1 10.988 -0.799 -1.479 0.00 0.00 +0.000 A ATOM 55 C LIG 1 10.331 -1.586 -2.424 0.00 0.00 +0.000 A ATOM 56 C LIG 1 9.110 -2.185 -2.108 0.00 0.00 +0.005 A ENDBRANCH 50 51 ENDBRANCH 47 50 ENDBRANCH 45 46 BRANCH 45 57 ATOM 57 C LIG 1 5.394 1.519 -0.302 0.00 0.00 +0.034 C BRANCH 57 59 ATOM 58 C LIG 1 5.510 1.448 -2.850 0.00 0.00 +0.007 C ATOM 59 C LIG 1 6.300 1.588 -1.548 0.00 0.00 -0.015 C ATOM 60 C LIG 1 7.067 2.914 -1.555 0.00 0.00 +0.007 C ENDBRANCH 57 59 ENDBRANCH 45 57 ENDBRANCH 41 45 ENDBRANCH 40 43 ENDBRANCH 37 40 ENDBRANCH 36 37 BRANCH 36 61 ATOM 61 C LIG 1 -1.956 2.397 0.990 0.00 0.00 +0.028 C BRANCH 61 62 ATOM 62 C LIG 1 -2.349 3.051 -0.353 0.00 0.00 -0.015 C ATOM 63 C LIG 1 -1.299 4.050 -0.841 0.00 0.00 +0.007 C ATOM 64 C LIG 1 -2.658 2.020 -1.435 0.00 0.00 +0.007 C ENDBRANCH 61 62 ENDBRANCH 36 61 ENDBRANCH 1 36 TORSDOF 25