REMARK Name = BDB006516 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.930 2.938 3.699 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -1.641 2.609 2.274 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -0.413 2.089 1.761 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.561 1.928 0.382 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.482 1.434 -0.422 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.694 1.096 0.191 0.00 0.00 +0.015 A ATOM 7 C LIG 1 1.861 1.236 1.570 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -1.847 2.336 0.063 0.00 0.00 -0.339 N ATOM 9 C LIG 1 0.819 1.744 2.358 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -2.507 2.764 1.200 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -3.911 3.271 1.187 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.140 0.881 2.245 0.00 0.00 +0.245 C ATOM 13 N LIG 1 3.876 -0.127 1.661 0.00 0.00 -0.305 N ATOM 14 H LIG 1 3.468 -0.678 0.920 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.476 1.453 3.276 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.113 -0.614 2.249 0.00 0.00 +0.100 C ATOM 17 C LIG 1 4.837 -1.533 3.443 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 5.950 -1.271 1.165 0.00 0.00 -0.027 A ATOM 19 C LIG 1 6.984 -0.537 0.555 0.00 0.00 +0.009 A ATOM 20 C LIG 1 7.772 -1.089 -0.469 0.00 0.00 -0.044 A ATOM 21 C LIG 1 7.500 -2.396 -0.892 0.00 0.00 +0.004 A ATOM 22 C LIG 1 6.470 -3.131 -0.308 0.00 0.00 +0.001 A ATOM 23 C LIG 1 5.696 -2.572 0.710 0.00 0.00 +0.005 A BRANCH 20 24 ATOM 24 C LIG 1 8.887 -0.264 -1.088 0.00 0.00 +0.013 C ATOM 25 C LIG 1 8.623 0.014 -2.570 0.00 0.00 +0.012 C ATOM 26 C LIG 1 10.254 -0.923 -0.891 0.00 0.00 +0.012 C ENDBRANCH 20 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 27 ATOM 27 C LIG 1 -2.405 2.340 -1.290 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -3.436 1.255 -1.506 0.00 0.00 -0.028 A ATOM 29 C LIG 1 -3.215 -0.067 -1.093 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -4.188 -1.049 -1.293 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -5.403 -0.739 -1.920 0.00 0.00 -0.017 A ATOM 32 C LIG 1 -5.600 0.572 -2.381 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -4.630 1.556 -2.175 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 -6.455 -1.756 -2.063 0.00 0.00 -0.007 A ATOM 35 C LIG 1 -7.707 -1.683 -1.410 0.00 0.00 +0.028 A ATOM 36 C LIG 1 -8.686 -2.663 -1.654 0.00 0.00 +0.012 A ATOM 37 C LIG 1 -8.428 -3.728 -2.516 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -7.194 -3.822 -3.147 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -6.221 -2.846 -2.926 0.00 0.00 +0.009 A BRANCH 35 40 ATOM 40 C LIG 1 -8.083 -0.617 -0.458 0.00 0.00 +0.183 A ATOM 41 N LIG 1 -7.191 -0.047 0.363 0.00 0.00 -0.271 N ATOM 42 H LIG 1 -6.200 -0.201 0.444 0.00 0.00 +0.174 HD ATOM 43 C LIG 1 -7.849 0.882 1.070 0.00 0.00 +0.440 A ATOM 44 O LIG 1 -7.358 1.640 1.892 0.00 0.00 -0.221 OA ATOM 45 O LIG 1 -9.171 0.847 0.708 0.00 0.00 -0.295 OA ATOM 46 N LIG 1 -9.282 -0.159 -0.304 0.00 0.00 -0.054 NA ENDBRANCH 35 40 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 8