REMARK Name = BDB019701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.281 -0.666 1.212 0.00 0.00 -0.024 A ATOM 2 C LIG 1 -1.770 0.598 0.838 0.00 0.00 +0.033 A ATOM 3 C LIG 1 -1.254 1.254 -0.281 0.00 0.00 +0.072 A ATOM 4 N LIG 1 -0.255 0.702 -1.006 0.00 0.00 -0.242 NA ATOM 5 C LIG 1 0.235 -0.508 -0.641 0.00 0.00 +0.126 A ATOM 6 C LIG 1 -0.244 -1.218 0.452 0.00 0.00 +0.038 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.727 2.578 -0.758 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -2.971 3.124 -0.386 0.00 0.00 +0.026 A ATOM 9 C LIG 1 -3.393 4.378 -0.866 0.00 0.00 +0.072 A ATOM 10 C LIG 1 -2.585 5.099 -1.737 0.00 0.00 +0.136 A ATOM 11 F LIG 1 -2.950 6.305 -2.192 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -1.355 4.588 -2.127 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -0.935 3.344 -1.642 0.00 0.00 +0.013 A BRANCH 9 14 ATOM 14 C LIG 1 -4.709 4.922 -0.472 0.00 0.00 +0.244 C ATOM 15 O LIG 1 -5.458 5.470 -1.265 0.00 0.00 -0.270 OA ATOM 16 N LIG 1 -5.051 4.781 0.847 0.00 0.00 -0.325 N ATOM 17 H LIG 1 -5.884 5.287 1.127 0.00 0.00 +0.145 HD ATOM 18 H LIG 1 -4.348 4.632 1.556 0.00 0.00 +0.145 HD ENDBRANCH 9 14 ENDBRANCH 3 7 BRANCH 5 19 ATOM 19 C LIG 1 1.341 -1.045 -1.507 0.00 0.00 +0.263 C ATOM 20 N LIG 1 2.251 -1.897 -0.898 0.00 0.00 -0.306 N ATOM 21 H LIG 1 2.271 -1.965 0.108 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 1.433 -0.715 -2.686 0.00 0.00 -0.269 OA BRANCH 20 23 ATOM 23 C LIG 1 3.420 -2.366 -1.607 0.00 0.00 +0.140 C BRANCH 23 24 ATOM 24 C LIG 1 4.616 -1.505 -1.288 0.00 0.00 -0.029 A ATOM 25 C LIG 1 5.521 -1.877 -0.283 0.00 0.00 +0.026 A ATOM 26 C LIG 1 6.614 -1.060 0.029 0.00 0.00 +0.060 A ATOM 27 CL LIG 1 7.679 -1.591 1.282 0.00 0.00 -0.082 Cl ATOM 28 C LIG 1 6.808 0.142 -0.661 0.00 0.00 +0.059 A ATOM 29 CL LIG 1 8.131 1.201 -0.325 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 5.907 0.521 -1.658 0.00 0.00 +0.022 A ATOM 31 C LIG 1 4.816 -0.295 -1.967 0.00 0.00 +0.007 A ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 5 19 BRANCH 1 32 ATOM 32 C LIG 1 -1.851 -1.334 2.444 0.00 0.00 +0.158 C BRANCH 32 35 ATOM 33 C LIG 1 -3.583 -3.258 0.753 0.00 0.00 +0.086 C ATOM 34 C LIG 1 -2.508 -3.666 1.694 0.00 0.00 +0.107 A ATOM 35 N LIG 1 -1.748 -2.786 2.431 0.00 0.00 -0.330 N ATOM 36 C LIG 1 -0.880 -3.521 3.195 0.00 0.00 +0.107 A ATOM 37 C LIG 1 -1.136 -4.830 2.869 0.00 0.00 +0.130 A ATOM 38 N LIG 1 -2.135 -4.907 1.937 0.00 0.00 -0.241 NA ENDBRANCH 32 35 ENDBRANCH 1 32 TORSDOF 7