REMARK Name = BDB008252 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.032 -0.705 -0.556 0.00 0.00 +0.128 A ATOM 2 N LIG 1 0.039 -1.316 0.125 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.189 -0.755 0.108 0.00 0.00 +0.128 A ATOM 4 C LIG 1 -1.469 0.409 -0.583 0.00 0.00 +0.054 A ATOM 5 C LIG 1 -0.437 1.044 -1.281 0.00 0.00 +0.008 A ATOM 6 C LIG 1 0.835 0.461 -1.274 0.00 0.00 +0.054 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.694 2.269 -2.044 0.00 0.00 +0.083 A ATOM 8 C LIG 1 -0.586 3.587 -1.531 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -0.901 4.573 -2.483 0.00 0.00 +0.076 A ATOM 10 C LIG 1 -0.847 5.915 -2.135 0.00 0.00 +0.028 A ATOM 11 C LIG 1 -0.486 6.339 -0.859 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -0.168 5.394 0.100 0.00 0.00 +0.021 A ATOM 13 N LIG 1 -1.261 4.307 -3.742 0.00 0.00 -0.235 NA ATOM 14 C LIG 1 -1.323 3.025 -4.104 0.00 0.00 +0.222 A ATOM 15 C LIG 1 -0.212 4.033 -0.220 0.00 0.00 +0.052 A ATOM 16 CL LIG 1 0.218 2.965 1.073 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -1.056 1.985 -3.318 0.00 0.00 -0.235 NA ENDBRANCH 5 7 BRANCH 1 19 ATOM 18 C LIG 1 3.491 -0.968 -0.933 0.00 0.00 +0.235 C ATOM 19 N LIG 1 2.256 -1.362 -0.468 0.00 0.00 -0.269 N ATOM 20 H LIG 1 2.252 -2.187 0.124 0.00 0.00 +0.156 HD ATOM 21 O LIG 1 3.736 0.061 -1.555 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 4.576 -2.034 -0.638 0.00 0.00 +0.137 C ATOM 23 C LIG 1 5.989 -1.489 -0.830 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 4.617 -1.797 1.817 0.00 0.00 +0.101 C ATOM 25 N LIG 1 4.349 -2.681 0.683 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 4.979 -3.482 0.755 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 3 27 ATOM 27 N LIG 1 -2.128 -1.479 0.844 0.00 0.00 -0.265 N ATOM 28 H LIG 1 -1.714 -2.287 1.288 0.00 0.00 +0.157 HD ATOM 29 C LIG 1 -3.447 -1.161 1.090 0.00 0.00 +0.268 C ATOM 30 O LIG 1 -4.033 -0.151 0.721 0.00 0.00 -0.268 OA BRANCH 29 31 ATOM 31 C LIG 1 -4.182 -2.187 1.895 0.00 0.00 +0.126 A ATOM 32 N LIG 1 -4.912 -1.722 2.941 0.00 0.00 -0.249 NA ATOM 33 C LIG 1 -5.587 -2.643 3.670 0.00 0.00 +0.131 A ATOM 34 C LIG 1 -5.562 -4.005 3.407 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 -6.443 -5.109 4.381 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -4.807 -4.458 2.330 0.00 0.00 +0.024 A ATOM 37 C LIG 1 -4.103 -3.537 1.555 0.00 0.00 +0.034 A ENDBRANCH 29 31 ENDBRANCH 3 27 TORSDOF 6