REMARK Name = BDB009960 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.696 -0.590 -0.517 0.00 0.00 +0.149 A ATOM 2 C LIG 1 1.113 0.382 0.293 0.00 0.00 +0.129 A ATOM 3 C LIG 1 1.715 0.736 1.488 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.047 1.753 2.104 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 0.026 2.039 1.321 0.00 0.00 +0.145 A ATOM 6 N LIG 1 2.823 0.163 1.976 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 3.288 -0.810 1.179 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.043 1.136 0.270 0.00 0.00 -0.315 N ATOM 9 N LIG 1 2.785 -1.200 -0.016 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -0.925 3.119 1.589 0.00 0.00 +0.036 A ATOM 11 C LIG 1 -1.079 4.232 0.742 0.00 0.00 +0.053 A ATOM 12 CL LIG 1 -0.145 4.422 -0.706 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -1.999 5.238 1.049 0.00 0.00 +0.040 A ATOM 14 C LIG 1 -2.759 5.148 2.212 0.00 0.00 +0.042 A ATOM 15 CL LIG 1 -3.896 6.386 2.587 0.00 0.00 -0.083 Cl ATOM 16 C LIG 1 -2.603 4.068 3.077 0.00 0.00 +0.021 A ATOM 17 C LIG 1 -1.683 3.060 2.769 0.00 0.00 +0.014 A ENDBRANCH 5 10 BRANCH 1 18 ATOM 18 N LIG 1 1.201 -0.908 -1.775 0.00 0.00 -0.324 N ATOM 19 H LIG 1 0.994 -0.052 -2.279 0.00 0.00 +0.148 HD BRANCH 18 21 ATOM 20 C LIG 1 1.907 -3.280 -2.119 0.00 0.00 +0.028 C ATOM 21 C LIG 1 1.900 -1.853 -2.656 0.00 0.00 +0.072 C BRANCH 21 22 ATOM 22 C LIG 1 3.269 -1.357 -3.036 0.00 0.00 +0.009 C ATOM 23 C LIG 1 3.781 -1.525 -4.446 0.00 0.00 +0.005 C ATOM 24 C LIG 1 3.433 -0.155 -3.936 0.00 0.00 +0.005 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 1 18 BRANCH 7 25 ATOM 25 C LIG 1 4.515 -1.554 1.636 0.00 0.00 +0.375 C ATOM 26 O LIG 1 5.088 -2.453 1.039 0.00 0.00 -0.242 OA BRANCH 25 27 ATOM 27 O LIG 1 4.982 -1.140 2.837 0.00 0.00 -0.475 OA ATOM 28 H LIG 1 5.766 -1.706 2.996 0.00 0.00 +0.296 HD ENDBRANCH 25 27 ENDBRANCH 7 25 BRANCH 8 29 ATOM 29 C LIG 1 -1.199 0.923 -0.591 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 -2.177 -0.046 0.033 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -1.954 -1.429 -0.031 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -2.832 -2.323 0.587 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -3.952 -1.853 1.287 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -4.189 -0.471 1.332 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -3.310 0.422 0.714 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -4.909 -2.809 1.957 0.00 0.00 +0.417 C ATOM 37 F LIG 1 -4.387 -4.052 2.160 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -5.314 -2.374 3.183 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -6.046 -2.995 1.234 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 9