REMARK Name = BDB065285 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.154 3.114 0.265 0.00 0.00 +0.164 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 -7.428 1.266 1.257 0.00 0.00 +0.164 C ATOM 3 N LIG 1 -6.426 2.303 0.987 0.00 0.00 -0.286 N ATOM 4 C LIG 1 -5.173 1.972 0.512 0.00 0.00 +0.237 C ATOM 5 O LIG 1 -4.887 0.794 0.267 0.00 0.00 -0.274 OA ATOM 6 C LIG 1 -6.838 3.587 1.544 0.00 0.00 +0.137 C ATOM 7 C LIG 1 -8.298 3.396 1.907 0.00 0.00 +0.184 C ATOM 8 C LIG 1 -8.376 1.916 2.265 0.00 0.00 +0.062 C BRANCH 7 9 ATOM 9 S LIG 1 -8.779 4.468 3.218 0.00 0.00 +0.122 S ATOM 10 F LIG 1 -7.849 4.108 4.457 0.00 0.00 -0.061 F ATOM 11 O LIG 1 -8.421 5.823 2.848 0.00 0.00 -0.143 OA ATOM 12 O LIG 1 -10.123 4.121 3.631 0.00 0.00 -0.143 OA ENDBRANCH 7 9 BRANCH 2 15 ATOM 13 N LIG 1 -7.367 0.093 -0.883 0.00 0.00 -0.310 N ATOM 14 H LIG 1 -6.402 -0.092 -0.604 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 -8.128 0.900 -0.068 0.00 0.00 +0.234 C ATOM 16 O LIG 1 -9.232 1.337 -0.378 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -7.806 -0.336 -2.188 0.00 0.00 +0.139 C BRANCH 17 21 ATOM 18 C LIG 1 -10.422 -3.768 -1.926 0.00 0.00 -0.010 A ATOM 19 C LIG 1 -10.946 -2.494 -2.174 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -10.098 -1.387 -2.261 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -8.712 -1.537 -2.103 0.00 0.00 -0.030 A ATOM 22 C LIG 1 -8.192 -2.813 -1.843 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -9.041 -3.921 -1.754 0.00 0.00 +0.009 A BRANCH 18 26 ATOM 24 C LIG 1 -12.082 -4.772 0.634 0.00 0.00 +0.067 C ATOM 25 C LIG 1 -12.049 -5.368 -0.729 0.00 0.00 +0.053 A ATOM 26 C LIG 1 -11.314 -4.915 -1.813 0.00 0.00 +0.042 A ATOM 27 S LIG 1 -11.588 -5.928 -3.171 0.00 0.00 -0.075 S ATOM 28 C LIG 1 -12.655 -6.875 -2.225 0.00 0.00 +0.156 A ATOM 29 N LIG 1 -12.820 -6.495 -0.978 0.00 0.00 -0.252 NA ENDBRANCH 18 26 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 2 15 ENDBRANCH 1 4 BRANCH 1 30 ATOM 30 N LIG 1 -2.901 2.689 0.879 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -2.389 1.920 0.457 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 -2.685 2.857 2.233 0.00 0.00 +0.239 C ATOM 33 O LIG 1 -3.468 3.452 2.970 0.00 0.00 -0.273 OA BRANCH 32 34 ATOM 34 C LIG 1 -1.392 2.205 2.737 0.00 0.00 +0.255 C BRANCH 34 35 ATOM 35 O LIG 1 -0.381 2.086 1.738 0.00 0.00 -0.368 OA BRANCH 35 36 ATOM 36 C LIG 1 0.295 3.333 1.506 0.00 0.00 +0.188 C BRANCH 36 37 ATOM 37 C LIG 1 1.353 3.140 0.421 0.00 0.00 +0.188 C BRANCH 37 38 ATOM 38 O LIG 1 2.498 2.493 0.987 0.00 0.00 -0.375 OA BRANCH 38 39 ATOM 39 C LIG 1 3.487 2.176 0.009 0.00 0.00 +0.188 C BRANCH 39 40 ATOM 40 C LIG 1 3.269 0.778 -0.572 0.00 0.00 +0.188 C BRANCH 40 41 ATOM 41 O LIG 1 4.127 0.481 -1.674 0.00 0.00 -0.376 OA BRANCH 41 42 ATOM 42 C LIG 1 5.521 0.409 -1.381 0.00 0.00 +0.178 C BRANCH 42 43 ATOM 43 C LIG 1 5.910 -0.754 -0.466 0.00 0.00 +0.132 C BRANCH 43 44 ATOM 44 N LIG 1 7.350 -0.851 -0.295 0.00 0.00 -0.313 N ATOM 45 H LIG 1 7.873 0.008 -0.184 0.00 0.00 +0.149 HD ATOM 46 C LIG 1 7.923 -2.005 0.201 0.00 0.00 +0.213 C ATOM 47 O LIG 1 7.298 -3.036 0.410 0.00 0.00 -0.276 OA BRANCH 46 48 ATOM 48 C LIG 1 9.418 -1.860 0.426 0.00 0.00 +0.096 C BRANCH 48 49 ATOM 49 C LIG 1 10.021 -3.070 1.140 0.00 0.00 +0.009 C BRANCH 49 50 ATOM 50 C LIG 1 11.500 -2.881 1.498 0.00 0.00 +0.002 C BRANCH 50 51 ATOM 51 C LIG 1 12.424 -2.914 0.272 0.00 0.00 +0.016 C BRANCH 51 52 ATOM 52 C LIG 1 13.890 -2.603 0.603 0.00 0.00 +0.069 C ATOM 53 C LIG 1 14.766 -2.565 -0.663 0.00 0.00 +0.108 C ATOM 54 C LIG 1 16.227 -2.712 -0.225 0.00 0.00 +0.105 C ATOM 55 N LIG 1 16.618 -1.338 0.015 0.00 0.00 -0.294 N ATOM 56 H LIG 1 17.560 -1.027 0.217 0.00 0.00 +0.151 HD ATOM 57 C LIG 1 15.833 -0.498 -0.766 0.00 0.00 +0.300 C ATOM 58 O LIG 1 16.041 0.678 -0.987 0.00 0.00 -0.253 OA ATOM 59 C LIG 1 16.339 -3.657 0.960 0.00 0.00 +0.093 C ATOM 60 N LIG 1 14.778 -1.246 -1.261 0.00 0.00 -0.294 N ATOM 61 H LIG 1 14.022 -0.796 -1.760 0.00 0.00 +0.151 HD ATOM 62 S LIG 1 14.680 -3.846 1.670 0.00 0.00 -0.154 S ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 46 48 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 1 30 BRANCH 1 63 ATOM 63 C LIG 1 -3.987 3.469 -1.248 0.00 0.00 -0.011 C ATOM 64 C LIG 1 -2.959 4.614 -1.389 0.00 0.00 +0.013 C ATOM 65 C LIG 1 -5.324 3.966 -1.833 0.00 0.00 +0.013 C ATOM 66 C LIG 1 -3.500 2.280 -2.099 0.00 0.00 +0.013 C ENDBRANCH 1 63 TORSDOF 24