REMARK Name = BDB049998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.155 -1.188 -0.706 0.00 0.00 +0.163 C ATOM 2 C LIG 1 -0.689 0.237 -0.335 0.00 0.00 +0.237 C ATOM 3 O LIG 1 -0.543 0.607 0.829 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -0.357 1.022 -1.448 0.00 0.00 -0.285 N ATOM 5 C LIG 1 -1.395 2.031 -1.763 0.00 0.00 +0.084 C ATOM 6 C LIG 1 -0.798 3.418 -1.315 0.00 0.00 +0.016 C ATOM 7 C LIG 1 0.566 3.073 -0.698 0.00 0.00 +0.037 C ATOM 8 C LIG 1 -2.844 1.773 -1.272 0.00 0.00 +0.049 C ATOM 9 C LIG 1 -3.629 0.595 -1.775 0.00 0.00 -0.029 C ATOM 10 C LIG 1 -3.252 -0.645 -2.117 0.00 0.00 -0.029 C ATOM 11 C LIG 1 0.911 1.764 -1.373 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -1.890 -1.271 -2.057 0.00 0.00 +0.058 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -2.114 -3.090 0.553 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -1.919 -1.735 0.416 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -1.968 -1.142 1.237 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 -1.795 -3.884 -0.334 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -2.852 -3.552 1.842 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -2.511 -2.745 3.094 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -1.319 -5.375 2.482 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -2.662 -5.013 2.040 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -2.807 -5.446 1.121 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 11 22 ATOM 22 C LIG 1 2.160 1.056 -0.815 0.00 0.00 +0.234 C ATOM 23 N LIG 1 2.283 -0.258 -1.214 0.00 0.00 -0.307 N ATOM 24 H LIG 1 1.498 -0.689 -1.679 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 3.037 1.651 -0.195 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 3.336 -1.139 -0.721 0.00 0.00 +0.103 C ATOM 27 C LIG 1 2.849 -1.991 0.447 0.00 0.00 -0.024 A ATOM 28 C LIG 1 3.130 -3.371 0.520 0.00 0.00 -0.042 A ATOM 29 C LIG 1 2.669 -4.120 1.616 0.00 0.00 +0.004 A ATOM 30 C LIG 1 1.975 -3.508 2.657 0.00 0.00 +0.000 A ATOM 31 C LIG 1 1.734 -2.142 2.615 0.00 0.00 +0.000 A ATOM 32 C LIG 1 3.890 -4.087 -0.567 0.00 0.00 +0.035 C ATOM 33 C LIG 1 4.709 -3.136 -1.438 0.00 0.00 +0.007 C ATOM 34 C LIG 1 2.176 -1.389 1.526 0.00 0.00 +0.006 A ATOM 35 C LIG 1 3.839 -1.979 -1.906 0.00 0.00 +0.027 C ENDBRANCH 23 26 ENDBRANCH 11 22 BRANCH 6 36 ATOM 36 C LIG 1 -1.643 4.285 -0.365 0.00 0.00 +0.040 C BRANCH 36 37 ATOM 37 C LIG 1 -1.039 5.649 -0.121 0.00 0.00 -0.047 A ATOM 38 C LIG 1 -0.308 5.908 1.046 0.00 0.00 +0.003 A ATOM 39 C LIG 1 0.263 7.165 1.259 0.00 0.00 +0.000 A ATOM 40 C LIG 1 0.106 8.174 0.310 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -0.620 7.928 -0.853 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -1.189 6.670 -1.070 0.00 0.00 +0.003 A ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 7