REMARK Name = BDB063696 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.036 2.602 -0.314 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -0.622 2.138 0.491 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -0.153 3.138 -1.227 0.00 0.00 +0.280 C ATOM 4 O LIG 1 -0.537 3.644 -2.279 0.00 0.00 -0.267 OA ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 -3.861 -1.505 -0.944 0.00 0.00 -0.010 C ATOM 6 C LIG 1 -2.928 -1.335 -2.141 0.00 0.00 +0.108 C ATOM 7 S LIG 1 -1.701 0.006 -1.972 0.00 0.00 -0.131 S ATOM 8 C LIG 1 -2.937 1.209 -1.429 0.00 0.00 +0.169 C ATOM 9 N LIG 1 -3.486 0.712 -0.190 0.00 0.00 -0.249 N ATOM 10 C LIG 1 -3.357 1.846 0.524 0.00 0.00 +0.244 C ATOM 11 O LIG 1 -3.741 2.176 1.620 0.00 0.00 -0.273 OA ATOM 12 CA LIG 1 -2.479 2.462 -0.621 0.00 0.00 +0.191 C ATOM 13 CA LIG 1 -4.048 -0.515 -0.034 0.00 0.00 +0.126 C BRANCH 5 15 ATOM 14 C LIG 1 -4.503 -3.812 -1.709 0.00 0.00 +0.009 C ATOM 15 C LIG 1 -4.511 -2.816 -0.813 0.00 0.00 -0.001 C ENDBRANCH 5 15 BRANCH 13 16 ATOM 16 C LIG 1 -4.834 -0.731 1.207 0.00 0.00 +0.352 C ATOM 17 O LIG 1 -6.043 -0.856 1.281 0.00 0.00 -0.244 OA BRANCH 16 18 ATOM 18 OXT LIG 1 -4.030 -0.792 2.282 0.00 0.00 -0.476 OA ATOM 19 HXT LIG 1 -4.642 -0.832 3.044 0.00 0.00 +0.295 HD ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 1 12 BRANCH 3 20 ATOM 20 C LIG 1 1.235 3.023 -0.839 0.00 0.00 +0.190 A ATOM 21 O LIG 1 1.544 2.436 0.359 0.00 0.00 -0.452 OA ATOM 22 C LIG 1 2.904 2.398 0.458 0.00 0.00 +0.143 A ATOM 23 C LIG 1 3.471 2.990 -0.652 0.00 0.00 +0.049 A ATOM 24 C LIG 1 2.399 3.392 -1.485 0.00 0.00 +0.055 A BRANCH 22 25 ATOM 25 C LIG 1 3.478 1.761 1.674 0.00 0.00 +0.303 C BRANCH 25 26 ATOM 26 O LIG 1 2.760 0.541 1.919 0.00 0.00 -0.483 OA BRANCH 26 27 ATOM 27 C LIG 1 3.513 -0.578 1.665 0.00 0.00 +0.142 A ATOM 28 C LIG 1 4.536 -0.993 2.534 0.00 0.00 +0.084 A ATOM 29 CL LIG 1 4.913 -0.121 3.978 0.00 0.00 -0.080 Cl ATOM 30 C LIG 1 5.269 -2.147 2.256 0.00 0.00 +0.039 A ATOM 31 C LIG 1 4.965 -2.894 1.121 0.00 0.00 +0.020 A ATOM 32 BR LIG 1 5.962 -4.453 0.734 0.00 0.00 -0.050 Br ATOM 33 C LIG 1 3.926 -2.510 0.272 0.00 0.00 +0.022 A ATOM 34 C LIG 1 3.172 -1.360 0.548 0.00 0.00 -0.006 A ATOM 35 C LIG 1 2.054 -0.970 -0.379 0.00 0.00 +0.047 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 3 20 TORSDOF 8