REMARK Name = BDB005773 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.400 -1.568 0.098 0.00 0.00 +0.200 A ATOM 2 N LIG 1 0.255 -0.401 0.443 0.00 0.00 -0.310 N ATOM 3 C LIG 1 1.604 -0.576 0.177 0.00 0.00 +0.096 A ATOM 4 C LIG 1 1.649 -1.807 -0.474 0.00 0.00 +0.095 A ATOM 5 C LIG 1 2.851 -2.307 -0.970 0.00 0.00 +0.061 A ATOM 6 C LIG 1 3.953 -1.504 -0.761 0.00 0.00 +0.112 A ATOM 7 N LIG 1 3.939 -0.308 -0.114 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 2.768 0.172 0.383 0.00 0.00 +0.099 A ATOM 9 N LIG 1 0.412 -2.385 -0.527 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 5.275 -1.931 -1.248 0.00 0.00 +0.201 A ATOM 11 N LIG 1 6.340 -1.152 -1.015 0.00 0.00 -0.270 N ATOM 12 H LIG 1 6.349 -0.274 -0.523 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 7.398 -1.770 -1.555 0.00 0.00 +0.440 A ATOM 14 O LIG 1 8.550 -1.367 -1.544 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 6.968 -2.943 -2.128 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 5.554 -3.010 -1.901 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 2.859 1.417 1.125 0.00 0.00 +0.022 A ATOM 18 C LIG 1 2.718 1.458 2.519 0.00 0.00 +0.033 A ATOM 19 C LIG 1 2.818 2.673 3.190 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 2.623 2.746 4.893 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 3.067 3.818 2.451 0.00 0.00 +0.130 A ATOM 22 N LIG 1 3.226 3.823 1.107 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 3.134 2.624 0.482 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 26 ATOM 24 C LIG 1 -3.130 -3.728 0.347 0.00 0.00 +0.137 C ATOM 25 C LIG 1 -2.415 -2.718 -0.559 0.00 0.00 +0.140 C ATOM 26 N LIG 1 -1.722 -1.769 0.344 0.00 0.00 -0.290 N ATOM 27 C LIG 1 -2.154 -2.050 1.754 0.00 0.00 +0.145 C ATOM 28 C LIG 1 -3.424 -2.886 1.579 0.00 0.00 +0.061 C BRANCH 27 29 ATOM 29 C LIG 1 -1.143 -2.778 2.666 0.00 0.00 +0.361 C ATOM 30 F LIG 1 -0.072 -1.983 2.927 0.00 0.00 -0.207 F ATOM 31 F LIG 1 -0.677 -3.916 2.102 0.00 0.00 -0.207 F ENDBRANCH 27 29 BRANCH 24 33 ATOM 32 C LIG 1 -4.168 -5.130 -1.252 0.00 0.00 +0.194 C ATOM 33 O LIG 1 -4.360 -4.217 -0.178 0.00 0.00 -0.378 OA ENDBRANCH 24 33 ENDBRANCH 1 26 BRANCH 2 34 ATOM 34 C LIG 1 -0.389 0.824 0.886 0.00 0.00 +0.128 C BRANCH 34 35 ATOM 35 C LIG 1 -0.500 1.897 -0.216 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -0.880 3.266 0.386 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -2.379 3.536 0.311 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -2.895 3.545 -1.140 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -2.976 4.967 -1.697 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -2.049 2.659 -2.072 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -1.479 1.459 -1.326 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 7