REMARK Name = BDB061657 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.596 -1.357 0.397 0.00 0.00 +0.169 C ATOM 2 N LIG 1 -2.606 -1.142 1.853 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -2.787 -1.989 2.389 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -1.760 -0.316 2.538 0.00 0.00 +0.237 C ATOM 5 O LIG 1 -1.446 -0.608 3.696 0.00 0.00 -0.274 OA ATOM 6 C LIG 1 -1.266 0.990 1.900 0.00 0.00 +0.197 C ATOM 7 C LIG 1 -2.263 2.116 2.176 0.00 0.00 +0.264 C ATOM 8 O LIG 1 -3.161 2.243 1.052 0.00 0.00 -0.459 OA ATOM 9 C LIG 1 -4.262 2.992 1.298 0.00 0.00 +0.340 C ATOM 10 O LIG 1 -4.517 3.536 2.364 0.00 0.00 -0.245 OA ATOM 11 C LIG 1 -5.103 3.175 0.078 0.00 0.00 +0.063 A ATOM 12 C LIG 1 -5.231 2.256 -0.990 0.00 0.00 -0.024 A ATOM 13 C LIG 1 -6.100 2.583 -2.054 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -6.816 3.782 -2.071 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -6.684 4.681 -1.022 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -4.512 0.930 -1.067 0.00 0.00 +0.105 C ATOM 17 S LIG 1 -5.197 -0.293 0.094 0.00 0.00 -0.154 S ATOM 18 C LIG 1 -5.840 4.377 0.045 0.00 0.00 +0.015 A ATOM 19 C LIG 1 -3.996 -1.660 -0.154 0.00 0.00 +0.101 C ENDROOT BRANCH 1 22 ATOM 20 C LIG 1 -0.645 -1.437 -1.837 0.00 0.00 +0.131 C ATOM 21 N LIG 1 -0.933 -2.623 -1.040 0.00 0.00 -0.306 N ATOM 22 C LIG 1 -1.701 -2.590 0.128 0.00 0.00 +0.236 C ATOM 23 O LIG 1 -1.724 -3.536 0.923 0.00 0.00 -0.274 OA ATOM 24 C LIG 1 0.040 -3.699 -1.151 0.00 0.00 +0.131 C ENDBRANCH 1 22 BRANCH 6 25 ATOM 25 N LIG 1 0.055 1.253 2.473 0.00 0.00 -0.300 N ATOM 26 H LIG 1 0.260 0.767 3.345 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 1.089 1.631 1.646 0.00 0.00 +0.234 C ATOM 28 O LIG 1 0.897 2.061 0.508 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 2.488 1.520 2.278 0.00 0.00 +0.162 C ATOM 30 N LIG 1 3.493 1.366 1.228 0.00 0.00 -0.289 N ATOM 31 C LIG 1 3.501 0.233 0.440 0.00 0.00 +0.234 C ATOM 32 O LIG 1 2.748 -0.719 0.677 0.00 0.00 -0.274 OA ATOM 33 C LIG 1 4.337 2.540 1.131 0.00 0.00 +0.108 C ATOM 34 C LIG 1 4.272 3.129 2.531 0.00 0.00 +0.021 C ATOM 35 C LIG 1 2.843 2.836 2.978 0.00 0.00 +0.033 C BRANCH 31 36 ATOM 36 C LIG 1 4.434 0.245 -0.776 0.00 0.00 +0.212 C BRANCH 36 37 ATOM 37 N LIG 1 4.484 -1.082 -1.359 0.00 0.00 -0.225 N ATOM 38 C LIG 1 5.340 -2.054 -0.923 0.00 0.00 +0.254 C ATOM 39 O LIG 1 6.223 -1.979 -0.089 0.00 0.00 -0.270 OA ATOM 40 C LIG 1 4.994 -3.268 -1.656 0.00 0.00 +0.049 A ATOM 41 C LIG 1 3.920 -2.969 -2.477 0.00 0.00 +0.049 A ATOM 42 C LIG 1 3.352 -3.912 -3.311 0.00 0.00 +0.014 A ATOM 43 C LIG 1 3.908 -5.195 -3.294 0.00 0.00 +0.001 A ATOM 44 C LIG 1 5.003 -5.499 -2.455 0.00 0.00 +0.001 A ATOM 45 C LIG 1 5.560 -4.527 -1.621 0.00 0.00 +0.014 A ATOM 46 C LIG 1 3.581 -1.562 -2.264 0.00 0.00 +0.254 C ATOM 47 O LIG 1 2.659 -0.994 -2.815 0.00 0.00 -0.270 OA ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 27 29 ENDBRANCH 6 25 TORSDOF 5