REMARK Name = BDB011448 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.595 -1.155 0.411 0.00 0.00 +0.208 C ATOM 2 C LIG 1 1.828 -2.533 -0.172 0.00 0.00 +0.183 C ATOM 3 C LIG 1 1.965 -2.650 -1.713 0.00 0.00 +0.212 C ATOM 4 O LIG 1 3.149 -3.472 -1.601 0.00 0.00 -0.372 OA ATOM 5 C LIG 1 3.271 -3.124 -0.198 0.00 0.00 +0.212 C ATOM 6 O LIG 1 0.903 -3.448 0.447 0.00 0.00 -0.477 OA ATOM 7 C LIG 1 -0.453 -3.254 0.425 0.00 0.00 +0.143 A ATOM 8 C LIG 1 -1.215 -2.159 -0.025 0.00 0.00 +0.079 A ATOM 9 C LIG 1 -2.623 -2.319 0.071 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -3.239 -3.469 0.580 0.00 0.00 +0.002 A ATOM 11 C LIG 1 -2.465 -4.521 1.021 0.00 0.00 +0.004 A ATOM 12 N LIG 1 -0.707 -0.913 -0.568 0.00 0.00 -0.262 N ATOM 13 C LIG 1 -1.084 -4.408 0.943 0.00 0.00 +0.047 A ATOM 14 C LIG 1 0.582 -0.403 -0.434 0.00 0.00 +0.245 C ATOM 15 O LIG 1 0.933 0.653 -0.983 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 3.613 -0.245 1.548 0.00 0.00 +0.230 C ATOM 17 N LIG 1 2.834 -0.374 0.417 0.00 0.00 -0.299 N ATOM 18 H LIG 1 2.875 0.438 -0.207 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 3.458 -0.947 2.542 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 4.740 0.806 1.393 0.00 0.00 +0.137 C ATOM 21 C LIG 1 5.253 1.239 2.764 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 5.277 2.782 0.059 0.00 0.00 +0.101 C ATOM 23 N LIG 1 4.216 1.941 0.594 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 3.597 2.505 1.178 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 12 25 ATOM 25 C LIG 1 -1.622 -0.043 -1.329 0.00 0.00 +0.153 C BRANCH 25 26 ATOM 26 C LIG 1 -2.514 0.947 -0.573 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -3.607 1.554 -1.288 0.00 0.00 -0.010 A ATOM 28 C LIG 1 -4.475 2.446 -0.603 0.00 0.00 -0.016 A ATOM 29 C LIG 1 -5.562 3.043 -1.264 0.00 0.00 +0.023 A ATOM 30 C LIG 1 -5.805 2.781 -2.608 0.00 0.00 +0.018 A ATOM 31 C LIG 1 -4.970 1.927 -3.311 0.00 0.00 +0.016 A ATOM 32 BR LIG 1 -7.271 3.594 -3.478 0.00 0.00 -0.050 Br ATOM 33 C LIG 1 -4.255 2.738 0.744 0.00 0.00 +0.012 A ATOM 34 C LIG 1 -3.178 2.181 1.424 0.00 0.00 +0.046 A ATOM 35 C LIG 1 -3.888 1.326 -2.659 0.00 0.00 +0.010 A ATOM 36 C LIG 1 -2.296 1.317 0.771 0.00 0.00 +0.125 A BRANCH 36 37 ATOM 37 O LIG 1 -1.253 0.766 1.469 0.00 0.00 -0.495 OA ATOM 38 C LIG 1 -0.461 1.723 2.173 0.00 0.00 +0.277 C ENDBRANCH 36 37 ENDBRANCH 25 26 ENDBRANCH 12 25 TORSDOF 6