REMARK Name = BDB061666 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.810 -1.070 0.799 0.00 0.00 +0.169 C ATOM 2 N LIG 1 -3.275 -1.567 -0.509 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -3.894 -2.367 -0.421 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -2.647 -1.698 -1.710 0.00 0.00 +0.237 C ATOM 5 O LIG 1 -3.015 -2.656 -2.403 0.00 0.00 -0.274 OA ATOM 6 C LIG 1 -1.671 -0.668 -2.299 0.00 0.00 +0.197 C ATOM 7 C LIG 1 -2.434 0.586 -2.796 0.00 0.00 +0.264 C ATOM 8 O LIG 1 -3.818 0.299 -3.104 0.00 0.00 -0.459 OA ATOM 9 C LIG 1 -4.850 0.950 -2.519 0.00 0.00 +0.340 C ATOM 10 O LIG 1 -5.973 0.474 -2.424 0.00 0.00 -0.245 OA ATOM 11 C LIG 1 -4.582 2.308 -2.009 0.00 0.00 +0.063 A ATOM 12 C LIG 1 -4.647 2.597 -0.633 0.00 0.00 -0.024 A ATOM 13 C LIG 1 -4.434 3.932 -0.239 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -4.141 4.926 -1.177 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -4.071 4.615 -2.532 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -4.982 1.548 0.401 0.00 0.00 +0.105 C ATOM 17 S LIG 1 -3.740 1.426 1.739 0.00 0.00 -0.154 S ATOM 18 C LIG 1 -4.300 3.308 -2.953 0.00 0.00 +0.015 A ATOM 19 C LIG 1 -2.441 0.413 0.914 0.00 0.00 +0.101 C ENDROOT BRANCH 1 22 ATOM 20 C LIG 1 -2.304 -1.403 3.721 0.00 0.00 +0.131 C ATOM 21 N LIG 1 -1.655 -2.244 2.724 0.00 0.00 -0.306 N ATOM 22 C LIG 1 -1.703 -2.009 1.347 0.00 0.00 +0.236 C ATOM 23 O LIG 1 -0.902 -2.538 0.565 0.00 0.00 -0.274 OA ATOM 24 C LIG 1 -0.595 -3.095 3.235 0.00 0.00 +0.131 C ENDBRANCH 1 22 BRANCH 6 25 ATOM 25 N LIG 1 -0.513 -0.369 -1.447 0.00 0.00 -0.300 N ATOM 26 H LIG 1 -0.221 -1.099 -0.796 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 0.484 0.469 -1.912 0.00 0.00 +0.234 C ATOM 28 O LIG 1 0.303 1.196 -2.889 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 1.773 0.561 -1.061 0.00 0.00 +0.162 C ATOM 30 N LIG 1 2.215 -0.738 -0.543 0.00 0.00 -0.289 N ATOM 31 C LIG 1 1.873 -1.142 0.733 0.00 0.00 +0.226 C ATOM 32 O LIG 1 1.065 -0.493 1.403 0.00 0.00 -0.275 OA ATOM 33 C LIG 1 3.313 -1.265 -1.345 0.00 0.00 +0.108 C ATOM 34 C LIG 1 3.461 -0.296 -2.508 0.00 0.00 +0.021 C ATOM 35 C LIG 1 2.959 1.017 -1.917 0.00 0.00 +0.033 C BRANCH 31 36 ATOM 36 C LIG 1 2.516 -2.417 1.265 0.00 0.00 +0.170 C BRANCH 36 37 ATOM 37 S LIG 1 3.374 -2.107 2.847 0.00 0.00 -0.115 S BRANCH 37 38 ATOM 38 C LIG 1 4.841 -1.276 2.245 0.00 0.00 +0.022 A ATOM 39 C LIG 1 4.955 0.107 2.021 0.00 0.00 +0.072 A ATOM 40 C LIG 1 6.133 0.638 1.469 0.00 0.00 +0.016 A ATOM 41 C LIG 1 7.213 -0.193 1.175 0.00 0.00 +0.001 A ATOM 42 C LIG 1 7.122 -1.558 1.425 0.00 0.00 +0.001 A ATOM 43 C LIG 1 5.946 -2.095 1.954 0.00 0.00 +0.015 A BRANCH 39 44 ATOM 44 C LIG 1 3.877 1.080 2.281 0.00 0.00 +0.338 C ATOM 45 O LIG 1 3.545 1.968 1.517 0.00 0.00 -0.245 OA BRANCH 44 46 ATOM 46 O LIG 1 3.338 0.942 3.500 0.00 0.00 -0.477 OA ATOM 47 H LIG 1 2.598 1.583 3.518 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 39 44 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 27 29 ENDBRANCH 6 25 TORSDOF 8