REMARK Name = BDB004458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.077 0.653 -1.884 0.00 0.00 -0.041 A ATOM 2 C LIG 1 1.775 1.110 -2.161 0.00 0.00 +0.017 A ATOM 3 C LIG 1 0.733 0.670 -1.361 0.00 0.00 +0.045 A ATOM 4 C LIG 1 -0.696 0.996 -1.452 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.339 0.313 -0.437 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.413 -0.464 0.382 0.00 0.00 +0.192 C ATOM 7 O LIG 1 -1.181 1.733 -2.290 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.914 -0.204 -0.293 0.00 0.00 +0.019 A ATOM 9 C LIG 1 2.179 -0.682 -0.002 0.00 0.00 +0.009 A ATOM 10 C LIG 1 3.249 -0.251 -0.798 0.00 0.00 +0.004 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.393 0.014 1.846 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -0.041 1.342 2.170 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -0.050 1.790 3.494 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.407 0.918 4.518 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -0.434 1.473 6.146 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -0.749 -0.400 4.231 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -0.738 -0.849 2.906 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 5.339 1.766 -1.786 0.00 0.00 +0.015 C ATOM 19 C LIG 1 4.299 1.095 -2.712 0.00 0.00 -0.013 C ATOM 20 C LIG 1 4.939 -0.137 -3.389 0.00 0.00 +0.015 C ATOM 21 C LIG 1 3.960 2.110 -3.828 0.00 0.00 +0.015 C ENDBRANCH 1 19 BRANCH 6 22 ATOM 22 O LIG 1 -0.761 -1.851 0.341 0.00 0.00 -0.347 OA BRANCH 22 23 ATOM 23 C LIG 1 -0.871 -2.461 -0.943 0.00 0.00 +0.172 C BRANCH 23 24 ATOM 24 C LIG 1 -1.056 -3.951 -0.731 0.00 0.00 +0.017 C ATOM 25 C LIG 1 -2.300 -4.622 -1.295 0.00 0.00 +0.012 C ATOM 26 C LIG 1 -2.185 -4.402 0.184 0.00 0.00 +0.012 C BRANCH 24 27 ATOM 27 C LIG 1 0.233 -4.733 -0.720 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 O LIG 1 0.719 -4.840 -2.053 0.00 0.00 -0.394 OA ATOM 29 H LIG 1 0.051 -5.335 -2.559 0.00 0.00 +0.209 HD ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 6 22 BRANCH 5 30 ATOM 30 C LIG 1 -2.771 0.368 -0.204 0.00 0.00 +0.146 C BRANCH 30 31 ATOM 31 C LIG 1 -3.181 1.437 0.786 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -3.013 2.796 0.475 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -3.353 3.786 1.399 0.00 0.00 +0.033 A ATOM 34 C LIG 1 -3.876 3.416 2.643 0.00 0.00 +0.126 A ATOM 35 C LIG 1 -4.067 2.066 2.964 0.00 0.00 +0.033 A ATOM 36 C LIG 1 -3.723 1.083 2.032 0.00 0.00 +0.007 A BRANCH 34 37 ATOM 37 N LIG 1 -4.226 4.451 3.620 0.00 0.00 +0.056 N ATOM 38 O LIG 1 -3.865 5.614 3.382 0.00 0.00 -0.126 OA ATOM 39 O LIG 1 -4.864 4.105 4.625 0.00 0.00 -0.126 OA ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 10