REMARK Name = BDB020251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.263 -0.530 -1.295 0.00 0.00 +0.179 C ATOM 2 N LIG 1 1.249 -0.802 -0.232 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.104 -0.761 -0.640 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -0.373 -0.646 -1.834 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 1.657 -1.946 0.611 0.00 0.00 +0.127 C ATOM 6 C LIG 1 1.863 -3.204 -0.267 0.00 0.00 +0.130 C ATOM 7 N LIG 1 2.829 -2.921 -1.333 0.00 0.00 -0.263 N ATOM 8 C LIG 1 4.148 -3.318 -1.139 0.00 0.00 +0.408 C ATOM 9 O LIG 1 4.496 -4.050 -0.216 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 2.478 -1.766 -2.192 0.00 0.00 +0.143 C ENDROOT BRANCH 1 12 ATOM 11 O LIG 1 2.453 0.930 -3.242 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 2.071 0.779 -2.085 0.00 0.00 +0.235 C ATOM 13 N LIG 1 1.603 1.823 -1.309 0.00 0.00 -0.309 N ATOM 14 H LIG 1 1.132 1.564 -0.452 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 C LIG 1 1.213 3.067 -1.924 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 0.919 4.046 -0.833 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -0.660 4.161 -0.173 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -0.182 5.384 0.922 0.00 0.00 +0.045 A ATOM 19 C LIG 1 1.152 5.700 0.795 0.00 0.00 +0.008 A ATOM 20 C LIG 1 1.788 4.926 -0.218 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 12 BRANCH 3 21 ATOM 21 C LIG 1 -1.185 -0.864 0.493 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 -2.572 -0.845 -0.038 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 -3.168 -1.330 0.626 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.178 0.455 -0.378 0.00 0.00 +0.054 C ATOM 25 C LIG 1 -4.723 0.359 -0.259 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -5.395 0.042 -1.591 0.00 0.00 +0.007 C ATOM 27 C LIG 1 -5.135 1.144 -2.635 0.00 0.00 +0.015 C ATOM 28 C LIG 1 -3.805 1.882 -2.383 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -2.767 0.940 -1.780 0.00 0.00 +0.019 C BRANCH 27 30 ATOM 30 C LIG 1 -6.306 2.132 -2.708 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 O LIG 1 -6.079 3.119 -3.706 0.00 0.00 -0.395 OA ATOM 32 H LIG 1 -5.909 2.654 -4.543 0.00 0.00 +0.209 HD ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 33 ATOM 33 C LIG 1 -0.882 0.088 1.680 0.00 0.00 +0.031 C BRANCH 33 34 ATOM 34 C LIG 1 -1.446 -0.363 3.048 0.00 0.00 -0.009 C ATOM 35 C LIG 1 -0.776 0.430 4.182 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -1.172 -0.096 5.564 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -2.572 -0.706 5.609 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -3.493 -0.060 4.586 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -2.978 -0.243 3.154 0.00 0.00 +0.003 C ENDBRANCH 33 34 ENDBRANCH 21 33 ENDBRANCH 3 21 BRANCH 8 40 ATOM 40 O LIG 1 5.009 -2.785 -2.089 0.00 0.00 -0.410 OA BRANCH 40 41 ATOM 41 C LIG 1 6.355 -3.059 -1.830 0.00 0.00 +0.151 A ATOM 42 C LIG 1 7.100 -2.255 -0.963 0.00 0.00 +0.083 A ATOM 43 CL LIG 1 6.395 -0.906 -0.150 0.00 0.00 -0.080 Cl ATOM 44 C LIG 1 8.451 -2.539 -0.757 0.00 0.00 +0.024 A ATOM 45 C LIG 1 9.049 -3.611 -1.427 0.00 0.00 +0.002 A ATOM 46 C LIG 1 8.301 -4.397 -2.307 0.00 0.00 +0.004 A ATOM 47 C LIG 1 6.950 -4.119 -2.517 0.00 0.00 +0.048 A ENDBRANCH 40 41 ENDBRANCH 8 40 TORSDOF 12