REMARK Name = BDB064689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.828 0.287 2.489 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.847 -0.824 1.520 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.893 -0.758 0.142 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.067 -1.785 -0.520 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.098 -2.092 2.198 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -2.014 -1.777 3.691 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.454 -0.317 3.747 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.611 0.010 2.286 0.00 0.00 -0.307 N ATOM 9 H LIG 1 0.355 -0.800 1.734 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.400 0.779 2.814 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.193 1.740 3.549 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.015 0.231 2.598 0.00 0.00 +0.100 C ATOM 13 C LIG 1 2.375 -0.373 3.959 0.00 0.00 +0.033 C BRANCH 12 16 ATOM 14 C LIG 1 3.675 2.010 0.803 0.00 0.00 +0.044 C ATOM 15 C LIG 1 3.636 0.515 0.626 0.00 0.00 -0.045 A ATOM 16 C LIG 1 2.880 -0.325 1.474 0.00 0.00 -0.025 A ATOM 17 C LIG 1 2.900 -1.714 1.234 0.00 0.00 +0.006 A ATOM 18 C LIG 1 3.640 -2.260 0.184 0.00 0.00 +0.009 A ATOM 19 C LIG 1 4.382 -1.433 -0.659 0.00 0.00 -0.009 A ATOM 20 C LIG 1 4.377 -0.052 -0.429 0.00 0.00 +0.012 A BRANCH 19 21 ATOM 21 C LIG 1 5.132 -1.987 -1.782 0.00 0.00 +0.042 A ATOM 22 C LIG 1 4.950 -1.819 -3.148 0.00 0.00 +0.053 A ATOM 23 C LIG 1 3.882 -1.027 -3.815 0.00 0.00 +0.067 C ATOM 24 N LIG 1 5.870 -2.484 -3.947 0.00 0.00 -0.252 NA ATOM 25 C LIG 1 6.721 -3.138 -3.189 0.00 0.00 +0.156 A ATOM 26 S LIG 1 6.486 -3.006 -1.499 0.00 0.00 -0.075 S ENDBRANCH 19 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 27 ATOM 27 O LIG 1 -2.869 -2.604 4.457 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -2.879 -2.264 5.369 0.00 0.00 +0.210 HD ENDBRANCH 6 27 BRANCH 3 29 ATOM 29 C LIG 1 -1.865 0.630 -0.546 0.00 0.00 +0.164 C BRANCH 29 30 ATOM 30 C LIG 1 -0.923 0.732 -1.788 0.00 0.00 -0.011 C ATOM 31 C LIG 1 -0.906 2.197 -2.281 0.00 0.00 +0.013 C ATOM 32 C LIG 1 -1.346 -0.156 -2.974 0.00 0.00 +0.013 C ATOM 33 C LIG 1 0.514 0.359 -1.381 0.00 0.00 +0.013 C ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 N LIG 1 -3.263 0.885 -0.906 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -3.740 0.149 -1.417 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -3.999 1.897 -0.341 0.00 0.00 +0.234 C ATOM 37 O LIG 1 -3.540 2.739 0.418 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 -5.444 1.914 -0.711 0.00 0.00 +0.133 C ATOM 39 C LIG 1 -5.837 1.899 -2.183 0.00 0.00 +0.033 C ATOM 40 C LIG 1 -5.990 3.162 -1.391 0.00 0.00 +0.033 C BRANCH 38 41 ATOM 41 C LIG 1 -6.308 1.242 0.226 0.00 0.00 +0.079 C ATOM 42 N LIG 1 -7.014 0.686 0.961 0.00 0.00 -0.195 NA ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 29 34 ENDBRANCH 3 29 TORSDOF 10