REMARK Name = BDB009942 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.383 -0.806 -0.195 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.185 -1.517 -0.235 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.157 -2.799 -0.754 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -1.097 -3.330 -0.707 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 -1.867 -2.411 -0.156 0.00 0.00 +0.144 A ATOM 6 N LIG 1 1.229 -3.444 -1.231 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 2.349 -2.717 -1.136 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -1.114 -1.294 0.174 0.00 0.00 -0.315 N ATOM 9 N LIG 1 2.467 -1.459 -0.647 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.293 -2.611 0.119 0.00 0.00 +0.019 A ATOM 11 C LIG 1 -4.266 -1.690 -0.286 0.00 0.00 +0.031 A ATOM 12 C LIG 1 -5.613 -1.924 -0.003 0.00 0.00 +0.042 A ATOM 13 CL LIG 1 -6.795 -0.774 -0.493 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -6.008 -3.078 0.670 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.050 -4.013 1.056 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.701 -3.781 0.777 0.00 0.00 +0.011 A ENDBRANCH 5 10 BRANCH 1 17 ATOM 17 N LIG 1 1.472 0.490 0.285 0.00 0.00 -0.324 N ATOM 18 H LIG 1 0.667 1.046 0.018 0.00 0.00 +0.148 HD BRANCH 17 20 ATOM 19 C LIG 1 3.122 1.549 -1.243 0.00 0.00 +0.028 C ATOM 20 C LIG 1 2.716 1.268 0.203 0.00 0.00 +0.072 C BRANCH 20 21 ATOM 21 C LIG 1 3.874 0.669 1.001 0.00 0.00 +0.009 C ATOM 22 C LIG 1 5.016 1.646 1.403 0.00 0.00 +0.005 C ATOM 23 C LIG 1 5.113 0.872 2.733 0.00 0.00 +0.001 C ATOM 24 C LIG 1 3.638 0.476 2.526 0.00 0.00 +0.005 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 7 25 ATOM 25 C LIG 1 3.606 -3.379 -1.636 0.00 0.00 +0.375 C ATOM 26 O LIG 1 3.711 -4.503 -2.099 0.00 0.00 -0.242 OA BRANCH 25 27 ATOM 27 O LIG 1 4.705 -2.592 -1.538 0.00 0.00 -0.475 OA ATOM 28 H LIG 1 5.423 -3.155 -1.893 0.00 0.00 +0.296 HD ENDBRANCH 25 27 ENDBRANCH 7 25 BRANCH 8 29 ATOM 29 C LIG 1 -1.568 -0.165 0.976 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 -1.849 1.102 0.192 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -1.896 1.166 -1.209 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -2.160 2.374 -1.861 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -2.382 3.550 -1.132 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -2.352 3.487 0.267 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -2.087 2.280 0.919 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -2.689 4.848 -1.839 0.00 0.00 +0.417 C ATOM 37 F LIG 1 -2.281 5.944 -1.140 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -4.022 5.016 -2.056 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -2.093 4.944 -3.059 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 9