REMARK Name = BDB005683 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.638 1.811 0.056 0.00 0.00 +0.200 A ATOM 2 N LIG 1 0.532 0.503 -0.388 0.00 0.00 -0.310 N ATOM 3 C LIG 1 1.632 -0.191 0.093 0.00 0.00 +0.096 A ATOM 4 C LIG 1 2.291 0.749 0.885 0.00 0.00 +0.095 A ATOM 5 C LIG 1 3.435 0.409 1.607 0.00 0.00 +0.061 A ATOM 6 C LIG 1 3.859 -0.899 1.483 0.00 0.00 +0.112 A ATOM 7 N LIG 1 3.242 -1.814 0.701 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 2.139 -1.490 -0.025 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.680 1.969 0.834 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -1.116 2.621 2.126 0.00 0.00 +0.030 C ATOM 11 C LIG 1 -0.962 3.463 0.856 0.00 0.00 +0.099 C ATOM 12 N LIG 1 -0.267 2.770 -0.295 0.00 0.00 -0.291 N ATOM 13 C LIG 1 0.319 3.783 -1.253 0.00 0.00 +0.099 C ATOM 14 C LIG 1 0.276 3.249 -2.684 0.00 0.00 +0.030 C ATOM 15 C LIG 1 -0.446 5.123 -1.182 0.00 0.00 +0.182 C ATOM 16 O LIG 1 -0.362 5.752 0.103 0.00 0.00 -0.376 OA ATOM 17 C LIG 1 -0.281 4.808 1.182 0.00 0.00 +0.182 C ENDBRANCH 1 12 BRANCH 6 18 ATOM 18 C LIG 1 5.050 -1.398 2.213 0.00 0.00 +0.201 A ATOM 19 N LIG 1 5.888 -0.563 2.850 0.00 0.00 -0.270 N ATOM 20 H LIG 1 5.892 0.439 2.915 0.00 0.00 +0.174 HD ATOM 21 C LIG 1 6.858 -1.320 3.384 0.00 0.00 +0.440 A ATOM 22 O LIG 1 7.811 -0.903 4.021 0.00 0.00 -0.221 OA ATOM 23 O LIG 1 6.602 -2.632 3.089 0.00 0.00 -0.295 OA ATOM 24 N LIG 1 5.403 -2.639 2.310 0.00 0.00 -0.053 NA ENDBRANCH 6 18 BRANCH 8 25 ATOM 25 C LIG 1 1.622 -2.551 -0.869 0.00 0.00 +0.022 A ATOM 26 C LIG 1 1.025 -3.694 -0.322 0.00 0.00 +0.033 A ATOM 27 C LIG 1 0.553 -4.698 -1.162 0.00 0.00 +0.060 A ATOM 28 CL LIG 1 -0.208 -6.092 -0.513 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 0.697 -4.538 -2.531 0.00 0.00 +0.130 A ATOM 30 N LIG 1 1.282 -3.458 -3.104 0.00 0.00 -0.261 NA ATOM 31 C LIG 1 1.749 -2.508 -2.259 0.00 0.00 +0.120 A ENDBRANCH 8 25 BRANCH 2 32 ATOM 32 C LIG 1 -0.548 0.005 -1.223 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LIG 1 -1.922 -0.130 -0.536 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -1.941 -1.192 0.583 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -2.523 -2.522 0.114 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -3.975 -2.383 -0.377 0.00 0.00 -0.014 C ATOM 37 C LIG 1 -4.976 -2.686 0.738 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -4.258 -0.999 -0.986 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -3.002 -0.398 -1.605 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 5