REMARK Name = BDB034107 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.888 1.150 3.752 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.889 0.576 2.667 0.00 0.00 +0.247 C ATOM 3 N LIG 1 0.083 -0.338 2.266 0.00 0.00 -0.297 N ATOM 4 C LIG 1 0.225 -0.847 0.900 0.00 0.00 +0.111 C ATOM 5 C LIG 1 1.643 -1.327 0.603 0.00 0.00 +0.063 C ATOM 6 C LIG 1 2.659 -0.370 1.230 0.00 0.00 +0.176 C ATOM 7 C LIG 1 2.496 -0.332 2.760 0.00 0.00 +0.063 C ATOM 8 C LIG 1 1.103 -0.752 3.220 0.00 0.00 +0.111 C ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.988 0.890 1.730 0.00 0.00 +0.038 A ATOM 10 C LIG 1 -2.878 -0.115 1.327 0.00 0.00 +0.025 A ATOM 11 C LIG 1 -3.922 0.171 0.432 0.00 0.00 +0.025 A ATOM 12 C LIG 1 -4.059 1.501 -0.010 0.00 0.00 +0.129 A ATOM 13 C LIG 1 -3.174 2.505 0.397 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -2.142 2.202 1.282 0.00 0.00 +0.016 A BRANCH 11 15 ATOM 15 C LIG 1 -4.819 -0.910 -0.010 0.00 0.00 -0.013 A ATOM 16 C LIG 1 -5.600 -1.616 0.922 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -6.457 -2.647 0.481 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -6.550 -2.994 -0.869 0.00 0.00 -0.011 A ATOM 19 C LIG 1 -7.484 -4.065 -1.068 0.00 0.00 +0.016 A ATOM 20 C LIG 1 -8.061 -4.497 0.105 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -5.756 -2.283 -1.797 0.00 0.00 +0.009 A ATOM 22 S LIG 1 -7.494 -3.621 1.454 0.00 0.00 -0.097 S ATOM 23 C LIG 1 -4.907 -1.258 -1.361 0.00 0.00 +0.009 A ENDBRANCH 11 15 BRANCH 12 24 ATOM 24 O LIG 1 -5.048 1.850 -0.896 0.00 0.00 -0.487 OA BRANCH 24 25 ATOM 25 C LIG 1 -6.221 2.297 -0.207 0.00 0.00 +0.188 C ATOM 26 C LIG 1 -7.449 1.444 -0.560 0.00 0.00 +0.125 C ATOM 27 N LIG 1 -8.530 2.370 -0.927 0.00 0.00 -0.312 NA ATOM 28 H LIG 1 -9.406 2.101 -0.484 0.00 0.00 +0.122 HD ATOM 29 C LIG 1 -8.108 3.702 -0.499 0.00 0.00 +0.084 C ATOM 30 C LIG 1 -6.607 3.683 -0.700 0.00 0.00 +0.061 C ENDBRANCH 24 25 ENDBRANCH 12 24 ENDBRANCH 2 9 BRANCH 6 31 ATOM 31 O LIG 1 3.993 -0.806 0.949 0.00 0.00 -0.489 OA BRANCH 31 32 ATOM 32 C LIG 1 4.621 -0.346 -0.176 0.00 0.00 +0.125 A ATOM 33 C LIG 1 5.988 -0.666 -0.249 0.00 0.00 +0.069 A ATOM 34 C LIG 1 6.801 -0.267 -1.322 0.00 0.00 +0.036 A ATOM 35 C LIG 1 6.171 0.445 -2.353 0.00 0.00 +0.061 A ATOM 36 C LIG 1 4.815 0.751 -2.291 0.00 0.00 +0.129 A ATOM 37 F LIG 1 4.248 1.424 -3.302 0.00 0.00 -0.205 F ATOM 38 C LIG 1 4.033 0.366 -1.212 0.00 0.00 +0.084 A BRANCH 34 39 ATOM 39 N LIG 1 8.160 -0.577 -1.424 0.00 0.00 -0.327 N ATOM 40 C LIG 1 9.079 0.561 -1.662 0.00 0.00 +0.120 C ATOM 41 C LIG 1 9.645 1.105 -0.327 0.00 0.00 +0.100 C ATOM 42 N LIG 1 10.309 0.072 0.497 0.00 0.00 -0.313 NA ATOM 43 H LIG 1 11.094 -0.301 -0.038 0.00 0.00 +0.122 HD ATOM 44 C LIG 1 9.352 -1.031 0.733 0.00 0.00 +0.100 C ATOM 45 C LIG 1 8.758 -1.622 -0.567 0.00 0.00 +0.120 C ENDBRANCH 34 39 ENDBRANCH 31 32 ENDBRANCH 6 31 TORSDOF 7