REMARK Name = BDB020291 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.757 -2.578 0.352 0.00 0.00 +0.408 C ATOM 2 N LIG 1 2.697 -2.239 -0.465 0.00 0.00 -0.263 N ATOM 3 C LIG 1 2.873 -1.279 -1.558 0.00 0.00 +0.143 C ATOM 4 C LIG 1 1.760 -0.202 -1.580 0.00 0.00 +0.179 C ATOM 5 N LIG 1 0.422 -0.754 -1.222 0.00 0.00 -0.286 N ATOM 6 C LIG 1 -0.559 0.125 -0.782 0.00 0.00 +0.233 C ATOM 7 O LIG 1 -0.362 1.347 -0.822 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 0.324 -2.218 -1.256 0.00 0.00 +0.127 C ATOM 9 C LIG 1 1.376 -2.856 -0.329 0.00 0.00 +0.130 C ATOM 10 O LIG 1 4.861 -2.047 0.296 0.00 0.00 -0.226 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 1.722 0.434 -2.987 0.00 0.00 +0.235 C ATOM 12 N LIG 1 1.150 1.681 -3.035 0.00 0.00 -0.309 N ATOM 13 H LIG 1 0.573 1.956 -2.234 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 2.141 -0.136 -3.988 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 0.894 2.352 -4.283 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 0.889 3.821 -4.032 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -0.583 4.649 -3.729 0.00 0.00 -0.100 S ATOM 18 C LIG 1 0.224 6.154 -3.578 0.00 0.00 +0.045 A ATOM 19 C LIG 1 1.589 6.033 -3.745 0.00 0.00 +0.008 A ATOM 20 C LIG 1 1.972 4.687 -4.003 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 O LIG 1 3.423 -3.601 1.239 0.00 0.00 -0.410 OA BRANCH 21 25 ATOM 22 C LIG 1 5.568 -3.680 4.258 0.00 0.00 +0.074 A ATOM 23 C LIG 1 4.540 -3.302 3.382 0.00 0.00 +0.101 A ATOM 24 CL LIG 1 3.377 -2.103 3.831 0.00 0.00 -0.078 Cl ATOM 25 C LIG 1 4.455 -3.923 2.130 0.00 0.00 +0.153 A ATOM 26 C LIG 1 5.352 -4.926 1.754 0.00 0.00 +0.048 A ATOM 27 C LIG 1 6.372 -5.293 2.622 0.00 0.00 +0.005 A ATOM 28 C LIG 1 6.478 -4.673 3.870 0.00 0.00 +0.020 A BRANCH 22 30 ATOM 29 N LIG 1 5.832 -2.612 6.607 0.00 0.00 -0.191 NA ATOM 30 C LIG 1 5.712 -3.080 5.554 0.00 0.00 +0.101 C ENDBRANCH 22 30 ENDBRANCH 21 25 ENDBRANCH 1 21 BRANCH 6 31 ATOM 31 C LIG 1 -1.908 -0.419 -0.237 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 -2.903 0.667 -0.200 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 -2.396 1.567 -0.207 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 -3.896 0.634 -1.280 0.00 0.00 +0.054 C ATOM 35 C LIG 1 -3.266 0.875 -2.679 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -4.319 1.351 -3.669 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -4.908 2.701 -3.253 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -4.835 2.957 -1.746 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -5.006 1.659 -0.959 0.00 0.00 +0.019 C ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 40 ATOM 40 C LIG 1 -1.738 -1.015 1.179 0.00 0.00 +0.031 C BRANCH 40 41 ATOM 41 C LIG 1 -1.295 -0.025 2.289 0.00 0.00 -0.009 C ATOM 42 C LIG 1 -2.494 0.650 2.998 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -2.861 -0.044 4.299 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -1.706 -0.018 5.294 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -0.328 -0.052 4.630 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -0.375 -0.760 3.285 0.00 0.00 +0.003 C ENDBRANCH 40 41 ENDBRANCH 31 40 ENDBRANCH 6 31 TORSDOF 11