REMARK Name = BDB039448 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.215 -0.975 0.836 0.00 0.00 +0.074 A ATOM 2 N LIG 1 -0.175 -2.236 1.333 0.00 0.00 -0.229 NA ATOM 3 C LIG 1 -1.330 -2.642 1.887 0.00 0.00 +0.139 A ATOM 4 C LIG 1 -2.516 -1.928 2.010 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -3.440 -2.792 2.665 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -2.799 -3.987 2.915 0.00 0.00 +0.085 A ATOM 7 C LIG 1 -2.544 -0.614 1.503 0.00 0.00 -0.021 A ATOM 8 N LIG 1 -1.519 -3.880 2.436 0.00 0.00 -0.346 N ATOM 9 H LIG 1 -0.804 -4.591 2.466 0.00 0.00 +0.167 HD ATOM 10 C LIG 1 -1.347 -0.155 0.914 0.00 0.00 +0.034 A ENDROOT BRANCH 1 17 ATOM 11 N LIG 1 5.619 -0.078 -0.558 0.00 0.00 -0.282 N ATOM 12 C LIG 1 4.784 0.652 -1.392 0.00 0.00 +0.248 C ATOM 13 O LIG 1 5.089 1.416 -2.287 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 3.408 0.352 -0.982 0.00 0.00 +0.042 A ATOM 15 C LIG 1 3.461 -0.475 0.134 0.00 0.00 -0.017 A ATOM 16 C LIG 1 2.291 -0.913 0.734 0.00 0.00 +0.016 A ATOM 17 C LIG 1 1.043 -0.513 0.205 0.00 0.00 +0.001 A ATOM 18 C LIG 1 1.035 0.327 -0.942 0.00 0.00 +0.011 A ATOM 19 C LIG 1 2.219 0.770 -1.542 0.00 0.00 +0.014 A ATOM 20 C LIG 1 4.879 -0.735 0.510 0.00 0.00 +0.144 C BRANCH 11 27 ATOM 21 O LIG 1 10.719 1.964 -0.985 0.00 0.00 -0.275 OA ATOM 22 C LIG 1 9.611 1.441 -0.904 0.00 0.00 +0.219 C ATOM 23 N LIG 1 8.650 1.949 -0.067 0.00 0.00 -0.255 N ATOM 24 H LIG 1 8.902 2.785 0.443 0.00 0.00 +0.158 HD ATOM 25 C LIG 1 7.429 1.398 0.252 0.00 0.00 +0.240 C ATOM 26 O LIG 1 6.747 1.884 1.154 0.00 0.00 -0.273 OA ATOM 27 C LIG 1 7.065 0.099 -0.482 0.00 0.00 +0.163 C ATOM 28 C LIG 1 7.765 0.034 -1.839 0.00 0.00 +0.041 C ATOM 29 C LIG 1 9.267 0.167 -1.638 0.00 0.00 +0.098 C ENDBRANCH 11 27 ENDBRANCH 1 17 BRANCH 7 30 ATOM 30 C LIG 1 -3.749 0.299 1.574 0.00 0.00 +0.120 C BRANCH 30 31 ATOM 31 N LIG 1 -4.148 0.824 0.261 0.00 0.00 -0.297 NA ATOM 32 C LIG 1 -4.967 2.040 0.342 0.00 0.00 +0.090 C ATOM 33 C LIG 1 -6.504 1.861 0.333 0.00 0.00 +0.029 C ATOM 34 C LIG 1 -6.888 0.394 0.503 0.00 0.00 +0.014 C ATOM 35 C LIG 1 -6.242 -0.362 -0.655 0.00 0.00 +0.029 C ATOM 36 C LIG 1 -6.843 0.183 -1.961 0.00 0.00 +0.164 C ATOM 37 O LIG 1 -6.612 1.587 -2.107 0.00 0.00 -0.379 OA ATOM 38 C LIG 1 -7.100 2.346 -0.999 0.00 0.00 +0.164 C ATOM 39 C LIG 1 -4.703 -0.190 -0.649 0.00 0.00 +0.090 C ENDBRANCH 30 31 ENDBRANCH 7 30 TORSDOF 4