REMARK Name = BDB058733 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 7.018 -2.003 2.872 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 7.666 -3.377 2.786 0.00 0.00 +0.021 A ATOM 3 C LIG 1 7.087 -4.685 3.026 0.00 0.00 +0.006 A ATOM 4 C LIG 1 5.791 -5.178 3.303 0.00 0.00 +0.012 A ATOM 5 C LIG 1 5.619 -6.539 3.620 0.00 0.00 +0.021 A ATOM 6 C LIG 1 6.709 -7.402 3.668 0.00 0.00 +0.043 A ATOM 7 CL LIG 1 6.494 -9.046 4.133 0.00 0.00 -0.083 Cl ATOM 8 C LIG 1 7.994 -6.949 3.382 0.00 0.00 +0.046 A ATOM 9 C LIG 1 8.143 -5.598 3.060 0.00 0.00 +0.049 A ATOM 10 N LIG 1 9.285 -4.911 2.779 0.00 0.00 -0.349 N ATOM 11 H LIG 1 10.219 -5.314 2.764 0.00 0.00 +0.166 HD ATOM 12 CA LIG 1 9.011 -3.605 2.501 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 10.055 -2.756 1.985 0.00 0.00 +0.354 C ATOM 14 O LIG 1 11.272 -2.942 2.119 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 9.604 -1.804 1.173 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 10.406 -1.441 0.746 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 6.368 -2.155 5.361 0.00 0.00 -0.310 N ATOM 18 H LIG 1 5.586 -2.104 6.005 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 5.978 -1.900 4.059 0.00 0.00 +0.238 C ATOM 20 O LIG 1 4.798 -1.567 3.890 0.00 0.00 -0.273 OA BRANCH 17 26 ATOM 21 C LIG 1 9.945 -4.342 6.767 0.00 0.00 +0.012 C ATOM 22 C LIG 1 9.280 -3.187 7.545 0.00 0.00 -0.025 C ATOM 23 C LIG 1 9.768 -3.334 8.999 0.00 0.00 +0.012 C ATOM 24 C LIG 1 7.732 -3.024 7.359 0.00 0.00 -0.008 C ATOM 25 C LIG 1 6.881 -4.202 7.801 0.00 0.00 +0.013 C ATOM 26 C LIG 1 7.617 -2.738 5.826 0.00 0.00 +0.080 C ATOM 27 C LIG 1 8.854 -1.854 5.563 0.00 0.00 +0.027 C ATOM 28 C LIG 1 7.447 -1.707 8.128 0.00 0.00 +0.009 C ATOM 29 C LIG 1 8.679 -0.844 7.798 0.00 0.00 +0.005 C ATOM 30 C LIG 1 9.542 -1.788 6.938 0.00 0.00 -0.003 C ENDBRANCH 17 26 ENDBRANCH 1 19 BRANCH 1 31 ATOM 31 N LIG 1 6.472 -1.562 1.569 0.00 0.00 -0.284 N ATOM 32 C LIG 1 6.189 -0.203 1.458 0.00 0.00 +0.329 C ATOM 33 O LIG 1 6.280 0.631 2.352 0.00 0.00 -0.279 OA BRANCH 31 34 ATOM 34 C LIG 1 6.767 -2.284 0.327 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 C LIG 1 5.550 -2.673 -0.475 0.00 0.00 -0.030 A ATOM 36 C LIG 1 5.652 -2.808 -1.868 0.00 0.00 +0.009 A ATOM 37 C LIG 1 4.531 -3.147 -2.634 0.00 0.00 +0.046 A ATOM 38 C LIG 1 3.291 -3.332 -2.021 0.00 0.00 +0.121 A ATOM 39 C LIG 1 3.209 -3.288 -0.629 0.00 0.00 +0.046 A ATOM 40 C LIG 1 4.335 -2.987 0.139 0.00 0.00 +0.009 A BRANCH 38 41 ATOM 41 O LIG 1 2.227 -3.542 -2.859 0.00 0.00 -0.487 OA BRANCH 41 42 ATOM 42 C LIG 1 0.934 -3.235 -2.308 0.00 0.00 +0.265 C BRANCH 42 43 ATOM 43 C LIG 1 -0.032 -2.913 -3.428 0.00 0.00 +0.004 A ATOM 44 C LIG 1 -1.232 -3.606 -3.654 0.00 0.00 +0.024 A ATOM 45 BR LIG 1 -1.849 -5.006 -2.527 0.00 0.00 -0.050 Br ATOM 46 C LIG 1 -2.051 -3.276 -4.743 0.00 0.00 +0.015 A ATOM 47 C LIG 1 -1.696 -2.242 -5.606 0.00 0.00 +0.001 A ATOM 48 C LIG 1 -0.538 -1.510 -5.366 0.00 0.00 +0.000 A ATOM 49 C LIG 1 0.281 -1.836 -4.282 0.00 0.00 +0.008 A ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 1 31 TORSDOF 11