REMARK Name = BDB048584 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.043 -4.955 -1.654 0.00 0.00 +0.040 C ATOM 2 C LIG 1 -2.770 -3.504 -1.218 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -1.233 -3.322 -1.311 0.00 0.00 +0.328 C ATOM 4 O LIG 1 -0.443 -3.711 -0.457 0.00 0.00 -0.249 OA ATOM 5 O LIG 1 -0.863 -2.786 -2.513 0.00 0.00 -0.459 OA ATOM 6 C LIG 1 0.547 -2.762 -2.771 0.00 0.00 +0.267 C ATOM 7 C LIG 1 1.216 -1.566 -2.143 0.00 0.00 -0.009 A ATOM 8 C LIG 1 2.233 -1.742 -1.190 0.00 0.00 +0.015 A ATOM 9 C LIG 1 2.905 -0.647 -0.620 0.00 0.00 -0.016 A ATOM 10 C LIG 1 2.522 0.645 -1.005 0.00 0.00 +0.021 A ATOM 11 C LIG 1 1.480 0.830 -1.919 0.00 0.00 +0.038 A ATOM 12 C LIG 1 1.041 2.191 -2.289 0.00 0.00 +0.245 C ATOM 13 O LIG 1 1.053 2.534 -3.466 0.00 0.00 -0.270 OA ATOM 14 N LIG 1 0.604 3.049 -1.310 0.00 0.00 -0.305 N ATOM 15 H LIG 1 0.283 3.932 -1.690 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 0.172 2.714 0.047 0.00 0.00 +0.104 C ATOM 17 C LIG 1 -1.141 1.908 0.034 0.00 0.00 +0.032 C ATOM 18 C LIG 1 -1.449 1.281 1.398 0.00 0.00 +0.037 C ATOM 19 C LIG 1 -2.610 0.325 1.293 0.00 0.00 -0.047 A ATOM 20 C LIG 1 -2.397 -1.002 0.887 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.473 -1.881 0.707 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -4.772 -1.418 0.965 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -4.991 -0.104 1.380 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -3.915 0.767 1.538 0.00 0.00 +0.003 A ATOM 25 C LIG 1 0.845 -0.267 -2.508 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -3.256 -3.309 0.246 0.00 0.00 +0.068 C ENDROOT BRANCH 16 27 ATOM 27 C LIG 1 0.089 3.983 0.879 0.00 0.00 -0.027 A ATOM 28 C LIG 1 1.038 4.220 1.886 0.00 0.00 +0.005 A ATOM 29 C LIG 1 0.984 5.383 2.658 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -0.014 6.327 2.429 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -0.956 6.112 1.426 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -0.904 4.950 0.653 0.00 0.00 +0.005 A ENDBRANCH 16 27 BRANCH 9 33 ATOM 33 C LIG 1 3.974 -0.845 0.372 0.00 0.00 -0.000 A ATOM 34 C LIG 1 5.236 -1.380 0.038 0.00 0.00 +0.059 A ATOM 35 C LIG 1 6.219 -1.542 1.027 0.00 0.00 +0.019 A ATOM 36 C LIG 1 5.961 -1.178 2.348 0.00 0.00 +0.001 A ATOM 37 C LIG 1 4.719 -0.652 2.691 0.00 0.00 +0.001 A ATOM 38 C LIG 1 3.736 -0.487 1.713 0.00 0.00 +0.010 A BRANCH 34 39 ATOM 39 C LIG 1 5.558 -1.767 -1.308 0.00 0.00 +0.100 C ATOM 40 N LIG 1 5.835 -2.100 -2.385 0.00 0.00 -0.191 NA ENDBRANCH 34 39 ENDBRANCH 9 33 BRANCH 2 41 ATOM 41 N LIG 1 -3.486 -2.606 -2.160 0.00 0.00 -0.316 NA ATOM 42 H LIG 1 -4.475 -2.844 -2.191 0.00 0.00 +0.119 HD ATOM 43 H LIG 1 -3.110 -2.732 -3.099 0.00 0.00 +0.119 HD ENDBRANCH 2 41 TORSDOF 4