REMARK Name = BDB039146 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.923 -1.993 1.790 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.690 -2.203 1.197 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.726 -1.113 1.072 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.510 -1.437 0.242 0.00 0.00 +0.001 A ATOM 5 C LIG 1 2.317 -2.712 -0.340 0.00 0.00 -0.039 A ATOM 6 C LIG 1 1.190 -2.976 -1.132 0.00 0.00 +0.006 A ATOM 7 C LIG 1 0.205 -2.008 -1.348 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.394 -0.760 -0.743 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.357 0.401 -0.717 0.00 0.00 -0.326 N ATOM 10 C LIG 1 0.344 1.347 0.002 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.462 0.827 0.473 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 3.370 -3.777 -0.156 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.513 -0.465 0.025 0.00 0.00 +0.094 A ATOM 14 C LIG 1 4.172 -3.559 1.123 0.00 0.00 +0.116 C ATOM 15 O LIG 1 6.692 -2.893 2.109 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -0.070 2.780 0.215 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -0.061 3.130 1.712 0.00 0.00 +0.011 C ATOM 18 C LIG 1 -0.420 4.596 1.945 0.00 0.00 +0.001 C ATOM 19 C LIG 1 0.494 5.530 1.158 0.00 0.00 +0.000 C ATOM 20 C LIG 1 0.504 5.187 -0.329 0.00 0.00 +0.001 C ATOM 21 C LIG 1 0.860 3.721 -0.568 0.00 0.00 +0.011 C ENDBRANCH 10 16 BRANCH 1 23 ATOM 22 C LIG 1 7.453 -0.411 2.596 0.00 0.00 +0.282 C ATOM 23 O LIG 1 6.190 -0.673 1.983 0.00 0.00 -0.454 OA ENDBRANCH 1 23 BRANCH 9 24 ATOM 24 C LIG 1 -1.643 0.547 -1.386 0.00 0.00 +0.143 C BRANCH 24 25 ATOM 25 C LIG 1 -2.787 -0.197 -0.667 0.00 0.00 +0.151 C BRANCH 25 26 ATOM 26 C LIG 1 -3.984 -0.521 -1.563 0.00 0.00 +0.013 A ATOM 27 C LIG 1 -4.743 -1.691 -1.332 0.00 0.00 +0.126 A ATOM 28 C LIG 1 -5.855 -1.984 -2.131 0.00 0.00 +0.068 A ATOM 29 C LIG 1 -6.217 -1.120 -3.165 0.00 0.00 +0.080 A ATOM 30 CL LIG 1 -7.582 -1.498 -4.143 0.00 0.00 -0.080 Cl ATOM 31 C LIG 1 -5.482 0.038 -3.391 0.00 0.00 +0.142 A ATOM 32 F LIG 1 -5.817 0.881 -4.379 0.00 0.00 -0.204 F ATOM 33 C LIG 1 -4.381 0.347 -2.595 0.00 0.00 +0.048 A BRANCH 27 34 ATOM 34 O LIG 1 -4.348 -2.458 -0.261 0.00 0.00 -0.495 OA ATOM 35 C LIG 1 -4.741 -3.830 -0.296 0.00 0.00 +0.277 C ENDBRANCH 27 34 ENDBRANCH 25 26 BRANCH 25 36 ATOM 36 C LIG 1 -3.252 0.570 0.560 0.00 0.00 +0.314 C ATOM 37 O LIG 1 -3.122 1.775 0.718 0.00 0.00 -0.250 OA BRANCH 36 38 ATOM 38 O LIG 1 -3.878 -0.208 1.478 0.00 0.00 -0.480 OA ATOM 39 H LIG 1 -3.991 -1.138 1.186 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 25 36 ENDBRANCH 24 25 ENDBRANCH 9 24 TORSDOF 8