REMARK Name = BDB045035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.315 -1.725 0.656 0.00 0.00 +0.247 C ATOM 2 N LIG 1 2.940 -1.855 0.453 0.00 0.00 -0.295 N ATOM 3 C LIG 1 2.164 -0.848 -0.285 0.00 0.00 +0.127 C ATOM 4 C LIG 1 1.613 0.219 0.678 0.00 0.00 +0.127 C ATOM 5 N LIG 1 0.884 -0.382 1.810 0.00 0.00 -0.295 N ATOM 6 C LIG 1 0.021 0.384 2.603 0.00 0.00 +0.247 C ATOM 7 O LIG 1 -0.044 0.241 3.822 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.623 -1.449 2.506 0.00 0.00 +0.127 C ATOM 9 C LIG 1 2.167 -2.494 1.522 0.00 0.00 +0.127 C ATOM 10 O LIG 1 4.880 -2.074 1.690 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 6.798 -0.131 -2.444 0.00 0.00 +0.052 A ATOM 12 C LIG 1 5.819 -1.083 -2.758 0.00 0.00 +0.019 A ATOM 13 C LIG 1 4.999 -1.605 -1.753 0.00 0.00 +0.014 A ATOM 14 C LIG 1 5.149 -1.163 -0.433 0.00 0.00 +0.037 A ATOM 15 C LIG 1 6.141 -0.230 -0.113 0.00 0.00 +0.014 A ATOM 16 C LIG 1 6.959 0.291 -1.119 0.00 0.00 +0.019 A BRANCH 11 18 ATOM 17 N LIG 1 8.311 0.839 -4.315 0.00 0.00 -0.191 NA ATOM 18 C LIG 1 7.637 0.403 -3.476 0.00 0.00 +0.099 C ENDBRANCH 11 18 ENDBRANCH 1 14 BRANCH 6 19 ATOM 19 C LIG 1 -0.851 1.346 1.924 0.00 0.00 +0.044 A ATOM 20 C LIG 1 -1.495 1.196 0.648 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -2.286 2.275 0.304 0.00 0.00 -0.004 A ATOM 22 S LIG 1 -2.258 3.475 1.524 0.00 0.00 -0.100 S ATOM 23 C LIG 1 -1.233 2.536 2.515 0.00 0.00 +0.058 A BRANCH 21 24 ATOM 24 C LIG 1 -3.089 2.496 -0.946 0.00 0.00 +0.100 C BRANCH 24 25 ATOM 25 C LIG 1 -3.832 1.223 -1.331 0.00 0.00 +0.074 A ATOM 26 C LIG 1 -5.109 0.872 -0.656 0.00 0.00 +0.011 A ATOM 27 C LIG 1 -5.733 -0.309 -1.054 0.00 0.00 +0.050 A ATOM 28 C LIG 1 -6.938 -0.713 -0.467 0.00 0.00 +0.014 A ATOM 29 C LIG 1 -7.521 0.071 0.527 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -6.901 1.252 0.931 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -5.110 -1.134 -2.101 0.00 0.00 +0.272 A ATOM 32 O LIG 1 -5.624 -2.178 -2.486 0.00 0.00 -0.266 OA ATOM 33 N LIG 1 -3.926 -0.666 -2.616 0.00 0.00 -0.242 N ATOM 34 H LIG 1 -3.490 -1.220 -3.346 0.00 0.00 +0.192 HD ATOM 35 C LIG 1 -5.698 1.655 0.343 0.00 0.00 +0.010 A ATOM 36 N LIG 1 -3.290 0.479 -2.253 0.00 0.00 -0.175 NA ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 6 19 TORSDOF 5