REMARK Name = BDB022831 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.664 -1.668 1.617 0.00 0.00 +0.059 C ATOM 2 C LIG 1 -1.216 -2.896 0.867 0.00 0.00 +0.158 C ATOM 3 C LIG 1 -2.078 -2.300 -0.255 0.00 0.00 +0.167 C ATOM 4 C LIG 1 -2.799 -1.133 0.438 0.00 0.00 +0.121 C ATOM 5 C LIG 1 -1.883 -0.703 1.607 0.00 0.00 +0.045 C ENDROOT BRANCH 4 6 ATOM 6 N LIG 1 -3.156 -0.016 -0.424 0.00 0.00 -0.326 N ATOM 7 C LIG 1 -4.354 0.660 -0.343 0.00 0.00 +0.146 A ATOM 8 C LIG 1 -4.338 1.681 -1.283 0.00 0.00 +0.058 A ATOM 9 C LIG 1 -5.485 2.483 -1.363 0.00 0.00 +0.129 A ATOM 10 N LIG 1 -6.516 2.232 -0.534 0.00 0.00 -0.220 NA ATOM 11 C LIG 1 -6.399 1.209 0.334 0.00 0.00 +0.225 A ATOM 12 C LIG 1 -3.078 1.620 -1.935 0.00 0.00 +0.032 A ATOM 13 N LIG 1 -5.356 0.378 0.507 0.00 0.00 -0.218 NA ATOM 14 C LIG 1 -2.363 0.582 -1.373 0.00 0.00 +0.089 A BRANCH 9 15 ATOM 15 N LIG 1 -5.618 3.550 -2.240 0.00 0.00 -0.343 N ATOM 16 H LIG 1 -6.378 4.155 -1.952 0.00 0.00 +0.144 HD ATOM 17 H LIG 1 -4.753 4.003 -2.497 0.00 0.00 +0.144 HD ENDBRANCH 9 15 ENDBRANCH 4 6 BRANCH 1 19 ATOM 18 C LIG 1 0.765 -3.168 3.220 0.00 0.00 +0.086 C ATOM 19 C LIG 1 -0.237 -2.051 3.042 0.00 0.00 +0.139 C ATOM 20 O LIG 1 -0.655 -1.430 4.021 0.00 0.00 -0.297 OA ENDBRANCH 1 19 BRANCH 2 21 ATOM 21 O LIG 1 -2.049 -3.728 1.689 0.00 0.00 -0.388 OA ATOM 22 H LIG 1 -2.631 -3.183 2.252 0.00 0.00 +0.210 HD ENDBRANCH 2 21 BRANCH 3 23 ATOM 23 O LIG 1 -2.986 -3.272 -0.764 0.00 0.00 -0.387 OA ATOM 24 H LIG 1 -3.104 -3.947 -0.065 0.00 0.00 +0.210 HD ENDBRANCH 3 23 BRANCH 1 25 ATOM 25 C LIG 1 0.544 -1.052 0.862 0.00 0.00 +0.022 C BRANCH 25 26 ATOM 26 C LIG 1 1.217 0.131 1.578 0.00 0.00 +0.036 C BRANCH 26 27 ATOM 27 C LIG 1 2.287 0.746 0.710 0.00 0.00 -0.043 A ATOM 28 C LIG 1 3.588 0.216 0.697 0.00 0.00 +0.032 A ATOM 29 C LIG 1 4.596 0.738 -0.106 0.00 0.00 +0.076 A ATOM 30 C LIG 1 4.294 1.836 -0.932 0.00 0.00 +0.037 A ATOM 31 C LIG 1 5.314 2.358 -1.738 0.00 0.00 +0.036 A ATOM 32 C LIG 1 6.577 1.780 -1.696 0.00 0.00 +0.081 A ATOM 33 C LIG 1 6.795 0.688 -0.850 0.00 0.00 +0.135 A ATOM 34 CL LIG 1 7.833 2.423 -2.687 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 2.995 2.365 -0.925 0.00 0.00 +0.133 A ATOM 36 F LIG 1 2.692 3.409 -1.712 0.00 0.00 -0.205 F ATOM 37 N LIG 1 5.818 0.180 -0.071 0.00 0.00 -0.231 NA ATOM 38 C LIG 1 1.996 1.831 -0.118 0.00 0.00 +0.042 A BRANCH 33 39 ATOM 39 N LIG 1 8.051 0.062 -0.764 0.00 0.00 -0.342 N ATOM 40 H LIG 1 8.742 0.752 -0.480 0.00 0.00 +0.144 HD ATOM 41 H LIG 1 8.324 -0.254 -1.692 0.00 0.00 +0.144 HD ENDBRANCH 33 39 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 9