REMARK Name = BDB037572 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.576 -1.514 0.658 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.239 -0.280 0.566 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.683 0.852 -0.006 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.662 1.875 0.064 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.779 1.386 0.618 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.700 0.873 -0.580 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.525 -0.150 0.248 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.486 0.120 1.001 0.00 0.00 -0.246 N ATOM 9 C LIG 1 0.821 -1.527 0.407 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.479 -2.573 0.448 0.00 0.00 -0.273 OA ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -3.447 -0.466 1.933 0.00 0.00 +0.114 C ATOM 12 C LIG 1 -2.835 -0.958 3.250 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -3.890 -1.642 4.104 0.00 0.00 +0.162 C ATOM 14 O LIG 1 -4.568 -2.641 3.345 0.00 0.00 -0.380 OA ATOM 15 C LIG 1 -5.339 -2.075 2.288 0.00 0.00 +0.162 C ATOM 16 C LIG 1 -4.429 -1.428 1.258 0.00 0.00 +0.055 C ENDBRANCH 8 11 BRANCH 4 17 ATOM 17 C LIG 1 -1.517 3.290 -0.356 0.00 0.00 +0.268 C ATOM 18 N LIG 1 -2.659 4.049 -0.646 0.00 0.00 -0.286 N ATOM 19 C LIG 1 -2.510 5.477 -0.875 0.00 0.00 +0.133 C ATOM 20 O LIG 1 -0.394 3.791 -0.438 0.00 0.00 -0.268 OA BRANCH 18 21 ATOM 21 C LIG 1 -4.006 3.498 -0.821 0.00 0.00 +0.226 C BRANCH 21 22 ATOM 22 C LIG 1 -4.833 3.582 0.399 0.00 0.00 +0.082 C ATOM 23 N LIG 1 -5.513 3.669 1.338 0.00 0.00 -0.195 NA ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 4 17 BRANCH 7 24 ATOM 24 N LIG 1 2.968 -0.242 -0.020 0.00 0.00 -0.299 N ATOM 25 H LIG 1 3.557 -0.244 0.802 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.497 -0.861 -1.133 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.841 -1.313 -2.061 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.979 -1.011 -1.145 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.821 -0.070 -0.535 0.00 0.00 +0.025 A ATOM 30 C LIG 1 7.216 -0.239 -0.564 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.753 -1.352 -1.231 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.916 -2.281 -1.851 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.533 -2.109 -1.811 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 8.123 0.784 0.073 0.00 0.00 +0.417 C ATOM 35 F LIG 1 9.301 0.259 0.511 0.00 0.00 -0.166 F ATOM 36 F LIG 1 8.453 1.789 -0.782 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.559 1.385 1.159 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 6 38 ATOM 38 C LIG 1 0.796 0.708 -2.084 0.00 0.00 -0.001 C ATOM 39 C LIG 1 0.016 -0.336 -2.850 0.00 0.00 +0.004 C ATOM 40 C LIG 1 -0.291 1.120 -3.055 0.00 0.00 +0.004 C ENDBRANCH 6 38 BRANCH 1 42 ATOM 41 C LIG 1 -1.578 -3.376 -0.619 0.00 0.00 +0.025 C ATOM 42 C LIG 1 -1.205 -2.829 0.752 0.00 0.00 +0.112 C ENDBRANCH 1 42 TORSDOF 9