REMARK Name = BDB061648 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.403 -0.201 -0.028 0.00 0.00 +0.197 C ATOM 2 C LIG 1 2.630 0.845 -1.133 0.00 0.00 +0.237 C ATOM 3 O LIG 1 3.763 1.090 -1.561 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 1.567 1.479 -1.706 0.00 0.00 -0.302 N ATOM 5 H LIG 1 1.871 2.228 -2.325 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 0.204 1.654 -1.162 0.00 0.00 +0.169 C ATOM 7 C LIG 1 -0.819 1.418 -2.286 0.00 0.00 +0.101 C ATOM 8 S LIG 1 -2.557 1.324 -1.723 0.00 0.00 -0.154 S ATOM 9 C LIG 1 -2.941 -0.437 -2.035 0.00 0.00 +0.105 C ATOM 10 C LIG 1 -3.027 -1.231 -0.746 0.00 0.00 -0.016 A ATOM 11 C LIG 1 -1.895 -1.890 -0.211 0.00 0.00 +0.064 A ATOM 12 C LIG 1 -1.959 -2.562 1.021 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.147 -2.595 1.738 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -4.276 -1.965 1.225 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -0.602 -1.925 -0.930 0.00 0.00 +0.340 C ATOM 16 O LIG 1 -0.467 -2.236 -2.099 0.00 0.00 -0.245 OA ATOM 17 O LIG 1 0.360 -1.492 -0.085 0.00 0.00 -0.459 OA ATOM 18 C LIG 1 -4.241 -1.282 -0.007 0.00 0.00 -0.013 A ATOM 19 C LIG 1 1.703 -1.438 -0.609 0.00 0.00 +0.264 C ENDROOT BRANCH 18 20 ATOM 20 C LIG 1 -5.485 -0.655 -0.475 0.00 0.00 -0.018 A ATOM 21 C LIG 1 -6.374 -1.361 -1.301 0.00 0.00 +0.009 A ATOM 22 C LIG 1 -7.561 -0.769 -1.745 0.00 0.00 +0.015 A ATOM 23 C LIG 1 -7.880 0.538 -1.363 0.00 0.00 +0.059 A ATOM 24 C LIG 1 -7.006 1.247 -0.532 0.00 0.00 +0.015 A ATOM 25 C LIG 1 -5.820 0.651 -0.089 0.00 0.00 +0.009 A BRANCH 23 26 ATOM 26 C LIG 1 -9.147 1.127 -1.857 0.00 0.00 +0.337 C ATOM 27 O LIG 1 -9.952 0.578 -2.587 0.00 0.00 -0.245 OA BRANCH 26 28 ATOM 28 O LIG 1 -9.352 2.379 -1.413 0.00 0.00 -0.477 OA ATOM 29 H LIG 1 -10.206 2.633 -1.820 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 23 26 ENDBRANCH 18 20 BRANCH 6 30 ATOM 30 C LIG 1 0.132 3.118 -0.666 0.00 0.00 +0.236 C ATOM 31 N LIG 1 -0.650 3.441 0.437 0.00 0.00 -0.306 N ATOM 32 C LIG 1 -0.709 4.838 0.846 0.00 0.00 +0.131 C ATOM 33 C LIG 1 -1.222 2.495 1.388 0.00 0.00 +0.131 C ATOM 34 O LIG 1 0.753 3.987 -1.291 0.00 0.00 -0.274 OA ENDBRANCH 6 30 BRANCH 1 36 ATOM 35 C LIG 1 3.873 -1.243 1.686 0.00 0.00 +0.234 C ATOM 36 N LIG 1 3.713 -0.520 0.528 0.00 0.00 -0.300 N ATOM 37 H LIG 1 4.522 -0.391 -0.076 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 2.931 -1.501 2.433 0.00 0.00 -0.274 OA BRANCH 35 42 ATOM 39 C LIG 1 7.255 -2.449 -1.136 0.00 0.00 +0.109 C ATOM 40 C LIG 1 6.206 -2.504 -0.055 0.00 0.00 +0.213 C ATOM 41 N LIG 1 6.258 -1.523 0.912 0.00 0.00 -0.290 N ATOM 42 C LIG 1 5.334 -1.552 2.059 0.00 0.00 +0.162 C ATOM 43 C LIG 1 5.866 -0.458 2.990 0.00 0.00 +0.033 C ATOM 44 C LIG 1 7.344 -0.370 2.642 0.00 0.00 +0.021 C ATOM 45 C LIG 1 7.360 -0.602 1.140 0.00 0.00 +0.108 C ATOM 46 O LIG 1 5.337 -3.374 -0.056 0.00 0.00 -0.276 OA ENDBRANCH 35 42 ENDBRANCH 1 36 TORSDOF 6