REMARK Name = BDB061672 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.532 -0.880 -1.121 0.00 0.00 +0.197 C ATOM 2 C LIG 1 0.865 0.238 -1.941 0.00 0.00 +0.237 C ATOM 3 O LIG 1 1.250 0.501 -3.084 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -0.195 0.918 -1.409 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -0.532 1.645 -2.042 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -0.322 1.297 0.007 0.00 0.00 +0.169 C ATOM 7 C LIG 1 -1.463 0.558 0.722 0.00 0.00 +0.101 C ATOM 8 S LIG 1 -3.160 0.915 0.131 0.00 0.00 -0.154 S ATOM 9 C LIG 1 -3.357 -0.310 -1.210 0.00 0.00 +0.105 C ATOM 10 C LIG 1 -3.515 -1.740 -0.720 0.00 0.00 -0.016 A ATOM 11 C LIG 1 -2.498 -2.699 -0.946 0.00 0.00 +0.064 A ATOM 12 C LIG 1 -2.599 -4.008 -0.449 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.721 -4.393 0.270 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -4.750 -3.478 0.479 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -1.309 -2.390 -1.764 0.00 0.00 +0.340 C ATOM 16 O LIG 1 -1.357 -1.997 -2.914 0.00 0.00 -0.245 OA ATOM 17 O LIG 1 -0.203 -2.584 -1.007 0.00 0.00 -0.459 OA ATOM 18 C LIG 1 -4.675 -2.156 -0.010 0.00 0.00 -0.013 A ATOM 19 C LIG 1 1.051 -2.241 -1.630 0.00 0.00 +0.264 C ENDROOT BRANCH 18 20 ATOM 20 C LIG 1 -5.833 -1.274 0.236 0.00 0.00 -0.015 A ATOM 21 C LIG 1 -6.042 -0.754 1.537 0.00 0.00 +0.042 A ATOM 22 C LIG 1 -7.175 0.067 1.684 0.00 0.00 +0.135 A ATOM 23 C LIG 1 -8.077 0.356 0.580 0.00 0.00 +0.134 A ATOM 24 N LIG 1 -9.052 1.153 1.031 0.00 0.00 -0.049 NA ATOM 25 O LIG 1 -8.773 1.367 2.371 0.00 0.00 -0.242 OA ATOM 26 C LIG 1 -7.879 -0.168 -0.709 0.00 0.00 +0.034 A ATOM 27 N LIG 1 -7.630 0.697 2.774 0.00 0.00 -0.049 NA ATOM 28 C LIG 1 -6.739 -0.988 -0.836 0.00 0.00 +0.011 A ENDBRANCH 18 20 BRANCH 6 29 ATOM 29 C LIG 1 -0.474 2.836 0.085 0.00 0.00 +0.236 C ATOM 30 N LIG 1 -0.240 3.470 1.306 0.00 0.00 -0.306 N ATOM 31 C LIG 1 -0.371 4.919 1.326 0.00 0.00 +0.131 C ATOM 32 C LIG 1 0.620 2.905 2.337 0.00 0.00 +0.131 C ATOM 33 O LIG 1 -0.820 3.465 -0.923 0.00 0.00 -0.274 OA ENDBRANCH 6 29 BRANCH 1 35 ATOM 34 C LIG 1 3.673 0.127 -0.455 0.00 0.00 +0.234 C ATOM 35 N LIG 1 2.973 -0.705 -1.311 0.00 0.00 -0.300 N ATOM 36 H LIG 1 3.280 -0.722 -2.277 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 3.139 0.658 0.520 0.00 0.00 -0.274 OA BRANCH 34 41 ATOM 38 C LIG 1 7.010 0.214 2.409 0.00 0.00 +0.109 C ATOM 39 C LIG 1 6.095 -0.185 1.277 0.00 0.00 +0.213 C ATOM 40 N LIG 1 6.093 0.694 0.186 0.00 0.00 -0.290 N ATOM 41 C LIG 1 5.125 0.440 -0.883 0.00 0.00 +0.162 C ATOM 42 C LIG 1 5.865 -0.538 -1.786 0.00 0.00 +0.033 C ATOM 43 C LIG 1 7.331 -0.093 -1.667 0.00 0.00 +0.021 C ATOM 44 C LIG 1 7.377 0.872 -0.473 0.00 0.00 +0.108 C ATOM 45 O LIG 1 5.419 -1.209 1.333 0.00 0.00 -0.276 OA ENDBRANCH 34 41 ENDBRANCH 1 35 TORSDOF 4