REMARK Name = BDB023629 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.393 0.675 1.203 0.00 0.00 +0.194 C ATOM 2 N LIG 1 -2.466 1.602 0.076 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -1.507 1.353 -0.883 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -1.337 1.922 -1.943 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.687 0.240 -0.392 0.00 0.00 +0.048 A ATOM 6 C LIG 1 0.413 -0.359 -0.981 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.050 -1.423 -0.306 0.00 0.00 -0.013 A ATOM 8 C LIG 1 0.531 -1.822 0.950 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -0.583 -1.191 1.512 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -1.037 -1.595 2.704 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -1.192 -0.158 0.839 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -3.659 -0.195 1.311 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -4.451 -0.189 2.474 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -5.614 -0.961 2.561 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.003 -1.753 1.486 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -7.443 -2.688 1.586 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -5.236 -1.787 0.326 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -4.073 -1.016 0.239 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 20 ATOM 19 C LIG 1 -1.037 2.228 2.506 0.00 0.00 +0.197 C ATOM 20 O LIG 1 -2.197 1.415 2.414 0.00 0.00 -0.351 OA ENDBRANCH 1 20 BRANCH 7 21 ATOM 21 C LIG 1 2.286 -2.082 -0.939 0.00 0.00 +0.091 C ATOM 22 C LIG 1 2.579 -3.490 -0.391 0.00 0.00 +0.047 C BRANCH 21 23 ATOM 23 C LIG 1 3.518 -1.128 -0.853 0.00 0.00 +0.027 C ATOM 24 C LIG 1 4.076 -0.941 0.565 0.00 0.00 +0.022 C ATOM 25 C LIG 1 5.167 0.142 0.595 0.00 0.00 +0.085 C ATOM 26 N LIG 1 5.956 0.232 -0.645 0.00 0.00 -0.292 NA ATOM 27 C LIG 1 6.050 -1.062 -1.319 0.00 0.00 +0.085 C ATOM 28 C LIG 1 4.670 -1.516 -1.812 0.00 0.00 +0.022 C BRANCH 26 29 ATOM 29 C LIG 1 7.296 0.807 -0.406 0.00 0.00 +0.205 C BRANCH 29 30 ATOM 30 C LIG 1 7.214 2.246 0.082 0.00 0.00 +0.319 C ATOM 31 O LIG 1 6.934 2.616 1.213 0.00 0.00 -0.250 OA BRANCH 30 32 ATOM 32 O LIG 1 7.471 3.152 -0.885 0.00 0.00 -0.480 OA ATOM 33 H LIG 1 7.323 4.014 -0.444 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 21 23 BRANCH 21 34 ATOM 34 O LIG 1 1.984 -2.277 -2.332 0.00 0.00 -0.384 OA ATOM 35 H LIG 1 1.107 -2.695 -2.387 0.00 0.00 +0.211 HD ENDBRANCH 21 34 ENDBRANCH 7 21 BRANCH 2 36 ATOM 36 C LIG 1 -3.453 2.668 -0.021 0.00 0.00 +0.166 C BRANCH 36 37 ATOM 37 C LIG 1 -4.766 2.234 -0.634 0.00 0.00 +0.059 A ATOM 38 N LIG 1 -5.849 2.191 0.184 0.00 0.00 -0.257 NA ATOM 39 C LIG 1 -7.014 1.744 -0.347 0.00 0.00 +0.131 A ATOM 40 C LIG 1 -7.157 1.349 -1.667 0.00 0.00 +0.059 A ATOM 41 CL LIG 1 -8.665 0.787 -2.261 0.00 0.00 -0.082 Cl ATOM 42 C LIG 1 -6.049 1.419 -2.499 0.00 0.00 +0.023 A ATOM 43 C LIG 1 -4.835 1.867 -1.980 0.00 0.00 +0.026 A ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 10