REMARK Name = BDB043831 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.694 1.190 1.432 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.366 -0.190 0.890 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.028 -0.946 -0.146 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -1.341 -2.153 -0.286 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -1.709 -3.145 -1.206 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.812 -2.892 -2.021 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.518 -1.700 -1.925 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -3.299 -4.078 -3.172 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -0.306 -2.140 0.612 0.00 0.00 -0.349 N ATOM 10 H LIG 1 0.341 -2.906 0.751 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -3.135 -0.723 -0.996 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -0.280 -0.959 1.310 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 0.711 -0.652 2.310 0.00 0.00 +0.354 C ATOM 14 O LIG 1 0.483 -0.255 3.440 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 1.959 -0.880 1.840 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 1.978 -0.907 0.862 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -4.044 0.994 2.156 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -3.611 0.547 2.957 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -3.183 1.592 1.248 0.00 0.00 +0.239 C ATOM 20 O LIG 1 -3.563 2.346 0.351 0.00 0.00 -0.273 OA BRANCH 17 22 ATOM 21 C LIG 1 -6.061 0.380 3.374 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -5.486 1.268 2.255 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -6.213 0.917 0.947 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -5.735 2.740 2.620 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 -0.801 2.217 0.871 0.00 0.00 -0.284 N ATOM 26 C LIG 1 -0.595 3.346 1.643 0.00 0.00 +0.329 C ATOM 27 O LIG 1 -1.013 3.517 2.781 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 -0.520 2.274 -0.561 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 C LIG 1 0.757 1.548 -0.927 0.00 0.00 -0.030 A ATOM 30 C LIG 1 0.746 0.540 -1.899 0.00 0.00 +0.009 A ATOM 31 C LIG 1 1.917 -0.152 -2.218 0.00 0.00 +0.046 A ATOM 32 C LIG 1 3.124 0.162 -1.593 0.00 0.00 +0.121 A ATOM 33 C LIG 1 3.153 1.183 -0.645 0.00 0.00 +0.046 A ATOM 34 C LIG 1 1.978 1.871 -0.317 0.00 0.00 +0.009 A BRANCH 32 35 ATOM 35 O LIG 1 4.183 -0.609 -1.979 0.00 0.00 -0.487 OA BRANCH 35 36 ATOM 36 C LIG 1 5.465 -0.269 -1.449 0.00 0.00 +0.264 C BRANCH 36 37 ATOM 37 C LIG 1 6.495 -1.191 -2.059 0.00 0.00 -0.010 A ATOM 38 C LIG 1 7.323 -1.979 -1.245 0.00 0.00 +0.008 A ATOM 39 C LIG 1 8.284 -2.819 -1.815 0.00 0.00 +0.020 A ATOM 40 C LIG 1 8.424 -2.873 -3.200 0.00 0.00 +0.041 A ATOM 41 CL LIG 1 9.607 -3.908 -3.900 0.00 0.00 -0.084 Cl ATOM 42 C LIG 1 7.612 -2.094 -4.022 0.00 0.00 +0.020 A ATOM 43 C LIG 1 6.653 -1.254 -3.452 0.00 0.00 +0.008 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11