REMARK Name = BDB045704 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.867 -0.467 -0.611 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.248 -1.272 -0.668 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.303 -1.107 0.326 0.00 0.00 +0.164 C ATOM 4 C LIG 1 2.241 -2.301 0.114 0.00 0.00 +0.065 C ATOM 5 C LIG 1 1.317 -3.374 -0.436 0.00 0.00 +0.134 C ATOM 6 C LIG 1 0.318 -2.588 -1.292 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -0.999 0.373 0.288 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.098 0.194 0.115 0.00 0.00 +0.234 C ATOM 9 N LIG 1 2.679 0.681 1.266 0.00 0.00 -0.310 N ATOM 10 H LIG 1 2.521 0.212 2.147 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 2.274 0.700 -0.992 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 3.554 1.829 1.259 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 4.993 1.390 1.343 0.00 0.00 -0.030 A ATOM 14 C LIG 1 5.660 1.345 2.574 0.00 0.00 +0.006 A ATOM 15 C LIG 1 6.987 0.908 2.645 0.00 0.00 +0.009 A ATOM 16 C LIG 1 7.667 0.500 1.489 0.00 0.00 -0.010 A ATOM 17 C LIG 1 6.996 0.539 0.261 0.00 0.00 +0.009 A ATOM 18 C LIG 1 5.671 0.975 0.189 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 9.057 0.053 1.554 0.00 0.00 +0.042 A ATOM 20 C LIG 1 10.191 0.550 0.925 0.00 0.00 +0.053 A ATOM 21 C LIG 1 10.269 1.728 0.019 0.00 0.00 +0.067 C ATOM 22 N LIG 1 11.364 -0.143 1.195 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 11.110 -1.138 2.013 0.00 0.00 +0.156 A ATOM 24 S LIG 1 9.482 -1.314 2.508 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 0.642 -4.014 0.646 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 1.287 -4.583 1.101 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -1.930 -0.581 -1.736 0.00 0.00 +0.164 C BRANCH 27 29 ATOM 28 C LIG 1 -3.962 -1.326 -0.534 0.00 0.00 +0.235 C ATOM 29 N LIG 1 -3.212 -0.304 -1.077 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -3.239 0.561 -0.543 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 -3.772 -2.511 -0.800 0.00 0.00 -0.274 OA BRANCH 28 35 ATOM 32 C LIG 1 -3.461 -0.509 2.654 0.00 0.00 +0.109 C ATOM 33 C LIG 1 -4.177 0.681 2.064 0.00 0.00 +0.213 C ATOM 34 N LIG 1 -4.932 0.476 0.915 0.00 0.00 -0.285 N ATOM 35 C LIG 1 -5.167 -0.864 0.308 0.00 0.00 +0.166 C ATOM 36 C LIG 1 -6.404 -0.942 -0.615 0.00 0.00 +0.067 C ATOM 37 C LIG 1 -7.530 -0.069 -0.131 0.00 0.00 -0.040 A ATOM 38 C LIG 1 -7.197 1.198 0.377 0.00 0.00 -0.027 A ATOM 39 C LIG 1 -8.210 2.064 0.798 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -9.545 1.667 0.715 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -9.873 0.411 0.203 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -8.868 -0.456 -0.227 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -5.742 1.587 0.414 0.00 0.00 +0.144 C ATOM 44 O LIG 1 -4.085 1.782 2.607 0.00 0.00 -0.276 OA ENDBRANCH 28 35 ENDBRANCH 27 29 BRANCH 27 45 ATOM 45 C LIG 1 -1.677 0.391 -2.931 0.00 0.00 -0.011 C ATOM 46 C LIG 1 -1.559 1.861 -2.485 0.00 0.00 +0.013 C ATOM 47 C LIG 1 -2.848 0.282 -3.934 0.00 0.00 +0.013 C ATOM 48 C LIG 1 -0.389 0.004 -3.682 0.00 0.00 +0.013 C ENDBRANCH 27 45 ENDBRANCH 1 27 TORSDOF 9