REMARK Name = BDB010559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.319 1.620 0.602 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.939 0.463 -0.054 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.371 -0.605 0.705 0.00 0.00 +0.115 A ATOM 4 C LIG 1 -1.885 -0.010 1.849 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -2.373 -0.687 2.900 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -2.312 -2.009 2.740 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -1.848 -2.693 1.667 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.379 -1.992 0.609 0.00 0.00 +0.102 A ATOM 9 N LIG 1 -1.850 1.348 1.769 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 0.584 4.503 0.689 0.00 0.00 +0.030 C ATOM 11 C LIG 1 -0.792 3.931 1.044 0.00 0.00 +0.099 C ATOM 12 N LIG 1 -1.130 2.855 0.056 0.00 0.00 -0.294 N ATOM 13 C LIG 1 -2.223 3.257 -0.873 0.00 0.00 +0.136 C ATOM 14 C LIG 1 -2.077 4.724 -1.294 0.00 0.00 +0.179 C ATOM 15 O LIG 1 -2.091 5.655 -0.204 0.00 0.00 -0.376 OA ATOM 16 C LIG 1 -1.870 5.035 1.071 0.00 0.00 +0.182 C ENDBRANCH 1 12 BRANCH 6 17 ATOM 17 C LIG 1 -2.816 -2.849 3.851 0.00 0.00 +0.220 A ATOM 18 N LIG 1 -2.792 -4.186 3.723 0.00 0.00 -0.269 N ATOM 19 H LIG 1 -2.466 -4.718 2.933 0.00 0.00 +0.174 HD ATOM 20 C LIG 1 -3.297 -4.695 4.853 0.00 0.00 +0.440 A ATOM 21 O LIG 1 -3.437 -5.881 5.103 0.00 0.00 -0.221 OA ATOM 22 O LIG 1 -3.633 -3.657 5.685 0.00 0.00 -0.295 OA ATOM 23 N LIG 1 -3.299 -2.453 4.984 0.00 0.00 -0.051 NA ENDBRANCH 6 17 BRANCH 8 24 ATOM 24 C LIG 1 -0.941 -2.774 -0.534 0.00 0.00 +0.022 A ATOM 25 C LIG 1 0.186 -3.604 -0.462 0.00 0.00 +0.033 A ATOM 26 C LIG 1 0.579 -4.339 -1.577 0.00 0.00 +0.060 A ATOM 27 CL LIG 1 1.973 -5.337 -1.515 0.00 0.00 -0.082 Cl ATOM 28 C LIG 1 -0.172 -4.235 -2.736 0.00 0.00 +0.130 A ATOM 29 N LIG 1 -1.278 -3.461 -2.844 0.00 0.00 -0.261 NA ATOM 30 C LIG 1 -1.643 -2.768 -1.739 0.00 0.00 +0.120 A ENDBRANCH 8 24 BRANCH 2 31 ATOM 31 C LIG 1 -0.161 0.413 -1.281 0.00 0.00 +0.128 C BRANCH 31 32 ATOM 32 C LIG 1 1.302 -0.028 -1.086 0.00 0.00 +0.009 C ATOM 33 C LIG 1 2.138 1.014 -0.337 0.00 0.00 +0.005 C ATOM 34 C LIG 1 3.561 0.515 -0.065 0.00 0.00 +0.003 C ATOM 35 C LIG 1 4.175 -0.309 -1.211 0.00 0.00 -0.014 C ATOM 36 C LIG 1 4.238 -1.800 -0.862 0.00 0.00 +0.007 C ATOM 37 C LIG 1 3.436 -0.074 -2.530 0.00 0.00 +0.003 C ATOM 38 C LIG 1 1.935 -0.360 -2.451 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 5