REMARK Name = BDB058720 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.293 -0.183 1.669 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.644 -1.053 0.606 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.532 -2.490 0.708 0.00 0.00 +0.006 A ATOM 4 C LIG 1 0.154 -2.944 -0.414 0.00 0.00 +0.049 A ATOM 5 C LIG 1 0.445 -4.296 -0.638 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.021 -5.214 0.325 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -0.666 -4.801 1.462 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 0.357 -6.887 0.099 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 0.448 -1.846 -1.177 0.00 0.00 -0.349 N ATOM 10 H LIG 1 0.913 -1.884 -2.075 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -0.948 -3.443 1.664 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -0.008 -0.689 -0.583 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 0.160 0.603 -1.201 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -0.696 1.465 -1.290 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 1.396 0.736 -1.734 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 2.053 0.172 -1.276 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -2.286 0.912 1.198 0.00 0.00 +0.238 C ATOM 18 N LIG 1 -3.133 0.541 0.165 0.00 0.00 -0.310 N ATOM 19 H LIG 1 -2.783 -0.174 -0.460 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -2.399 1.987 1.788 0.00 0.00 -0.273 OA BRANCH 18 21 ATOM 21 C LIG 1 -4.059 1.505 -0.422 0.00 0.00 +0.079 C ATOM 22 C LIG 1 -5.285 1.774 0.487 0.00 0.00 +0.010 C ATOM 23 C LIG 1 -6.130 2.895 -0.148 0.00 0.00 +0.009 C ATOM 24 C LIG 1 -6.617 2.468 -1.544 0.00 0.00 -0.010 C ATOM 25 C LIG 1 -7.474 1.198 -1.411 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -6.643 0.065 -0.785 0.00 0.00 -0.010 C ATOM 27 C LIG 1 -5.429 -0.224 -1.682 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -5.400 2.164 -2.437 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -6.153 0.505 0.605 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -4.553 1.038 -1.813 0.00 0.00 +0.010 C ENDBRANCH 18 21 ENDBRANCH 1 17 BRANCH 1 33 ATOM 31 O LIG 1 0.415 0.224 4.845 0.00 0.00 -0.279 OA ATOM 32 C LIG 1 -0.318 -0.150 3.939 0.00 0.00 +0.329 C ATOM 33 N LIG 1 -0.271 0.274 2.626 0.00 0.00 -0.284 N BRANCH 33 34 ATOM 34 C LIG 1 0.636 1.368 2.282 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 C LIG 1 1.969 0.945 1.696 0.00 0.00 -0.030 A ATOM 36 C LIG 1 2.525 -0.325 1.890 0.00 0.00 +0.009 A ATOM 37 C LIG 1 3.754 -0.660 1.314 0.00 0.00 +0.046 A ATOM 38 C LIG 1 4.470 0.275 0.565 0.00 0.00 +0.121 A ATOM 39 C LIG 1 3.946 1.554 0.396 0.00 0.00 +0.046 A ATOM 40 C LIG 1 2.709 1.885 0.962 0.00 0.00 +0.009 A BRANCH 38 41 ATOM 41 O LIG 1 5.645 -0.188 0.043 0.00 0.00 -0.487 OA BRANCH 41 42 ATOM 42 C LIG 1 6.534 0.787 -0.513 0.00 0.00 +0.265 C BRANCH 42 43 ATOM 43 C LIG 1 7.851 0.167 -0.940 0.00 0.00 +0.004 A ATOM 44 C LIG 1 8.907 0.964 -1.419 0.00 0.00 +0.024 A ATOM 45 BR LIG 1 8.758 2.854 -1.569 0.00 0.00 -0.050 Br ATOM 46 C LIG 1 10.120 0.388 -1.815 0.00 0.00 +0.015 A ATOM 47 C LIG 1 10.296 -0.992 -1.744 0.00 0.00 +0.001 A ATOM 48 C LIG 1 9.261 -1.798 -1.282 0.00 0.00 +0.000 A ATOM 49 C LIG 1 8.050 -1.225 -0.884 0.00 0.00 +0.008 A ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 11