REMARK Name = BDB052780 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.559 -1.504 0.104 0.00 0.00 +0.033 C ATOM 2 C LIG 1 -0.790 -0.814 0.482 0.00 0.00 +0.096 C ATOM 3 C LIG 1 -1.541 -1.657 1.522 0.00 0.00 +0.094 C ATOM 4 N LIG 1 -1.799 -3.043 1.135 0.00 0.00 -0.315 NA ATOM 5 H LIG 1 -1.986 -3.606 1.964 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -0.737 -3.654 0.338 0.00 0.00 +0.081 C ATOM 7 C LIG 1 0.617 -2.983 0.535 0.00 0.00 +0.024 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 3.919 0.860 1.536 0.00 0.00 +0.121 A ATOM 9 C LIG 1 3.148 0.122 2.436 0.00 0.00 +0.046 A ATOM 10 C LIG 1 2.068 -0.647 1.992 0.00 0.00 +0.007 A ATOM 11 C LIG 1 1.750 -0.706 0.629 0.00 0.00 -0.043 A ATOM 12 C LIG 1 2.536 0.031 -0.270 0.00 0.00 +0.007 A ATOM 13 C LIG 1 3.614 0.805 0.178 0.00 0.00 +0.046 A BRANCH 8 14 ATOM 14 O LIG 1 4.938 1.569 2.108 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 5.576 2.588 1.332 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 6.814 2.050 0.611 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 7.850 1.816 1.582 0.00 0.00 -0.486 OA BRANCH 17 23 ATOM 18 C LIG 1 12.983 1.290 -0.815 0.00 0.00 +0.044 C ATOM 19 C LIG 1 11.617 1.437 -0.210 0.00 0.00 -0.047 A ATOM 20 C LIG 1 10.813 0.308 -0.003 0.00 0.00 +0.027 A ATOM 21 C LIG 1 9.551 0.432 0.589 0.00 0.00 +0.084 A ATOM 22 CL LIG 1 8.623 -1.005 0.833 0.00 0.00 -0.080 Cl ATOM 23 C LIG 1 9.072 1.691 0.971 0.00 0.00 +0.157 A ATOM 24 C LIG 1 9.889 2.815 0.799 0.00 0.00 +0.084 A ATOM 25 CL LIG 1 9.378 4.388 1.303 0.00 0.00 -0.080 Cl ATOM 26 C LIG 1 11.151 2.689 0.210 0.00 0.00 +0.027 A ENDBRANCH 17 23 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 1 11 BRANCH 2 27 ATOM 27 C LIG 1 -1.658 -0.524 -0.762 0.00 0.00 +0.221 C ATOM 28 N LIG 1 -2.695 0.423 -0.671 0.00 0.00 -0.294 N ATOM 29 O LIG 1 -1.406 -1.120 -1.816 0.00 0.00 -0.275 OA BRANCH 28 30 ATOM 30 C LIG 1 -3.508 0.803 -1.833 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -3.006 0.854 -3.249 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -4.016 -0.187 -2.845 0.00 0.00 +0.024 C ENDBRANCH 28 30 BRANCH 28 33 ATOM 33 C LIG 1 -3.025 1.182 0.554 0.00 0.00 +0.144 C BRANCH 33 34 ATOM 34 C LIG 1 -4.359 0.837 1.198 0.00 0.00 -0.012 A ATOM 35 C LIG 1 -4.888 1.647 2.218 0.00 0.00 +0.046 A ATOM 36 CL LIG 1 -4.059 3.057 2.780 0.00 0.00 -0.083 Cl ATOM 37 C LIG 1 -6.108 1.337 2.825 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -6.823 0.208 2.429 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -6.315 -0.631 1.433 0.00 0.00 -0.030 A ATOM 40 C LIG 1 -5.088 -0.311 0.830 0.00 0.00 +0.011 A BRANCH 39 41 ATOM 41 C LIG 1 -7.094 -1.836 0.964 0.00 0.00 +0.139 C BRANCH 41 42 ATOM 42 N LIG 1 -7.930 -1.485 -0.159 0.00 0.00 -0.311 N ATOM 43 H LIG 1 -8.672 -0.822 -0.003 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 -7.574 -1.792 -1.449 0.00 0.00 +0.216 C ATOM 45 O LIG 1 -6.606 -2.478 -1.750 0.00 0.00 -0.276 OA BRANCH 44 46 ATOM 46 C LIG 1 -8.436 -1.236 -2.532 0.00 0.00 +0.075 C ATOM 47 C LIG 1 -9.916 -0.984 -2.354 0.00 0.00 +0.013 C ATOM 48 C LIG 1 -8.969 0.178 -2.482 0.00 0.00 +0.013 C ENDBRANCH 44 46 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 2 27 TORSDOF 13