REMARK Name = BDB008241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.762 -0.400 -0.708 0.00 0.00 +0.128 A ATOM 2 N LIG 1 1.908 0.281 -0.501 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 2.051 1.029 0.609 0.00 0.00 +0.128 A ATOM 4 C LIG 1 1.027 1.183 1.525 0.00 0.00 +0.054 A ATOM 5 C LIG 1 -0.171 0.508 1.296 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -0.300 -0.311 0.169 0.00 0.00 +0.054 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -1.278 0.621 2.256 0.00 0.00 +0.056 A ATOM 8 N LIG 1 -2.332 1.561 2.158 0.00 0.00 -0.296 N ATOM 9 C LIG 1 -3.367 1.618 3.097 0.00 0.00 +0.138 A ATOM 10 N LIG 1 -4.239 2.558 2.815 0.00 0.00 -0.233 NA ATOM 11 C LIG 1 -3.788 3.151 1.667 0.00 0.00 +0.060 A ATOM 12 C LIG 1 -4.549 4.270 1.063 0.00 0.00 +0.067 C ATOM 13 C LIG 1 -3.343 0.697 4.179 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -2.344 -0.196 4.278 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -2.610 2.563 1.233 0.00 0.00 +0.044 A ATOM 16 C LIG 1 -1.785 2.896 0.046 0.00 0.00 +0.066 C ATOM 17 C LIG 1 -1.279 -0.245 3.294 0.00 0.00 +0.027 A ENDBRANCH 5 7 BRANCH 1 19 ATOM 18 C LIG 1 0.019 -2.022 -2.542 0.00 0.00 +0.235 C ATOM 19 N LIG 1 0.816 -1.147 -1.880 0.00 0.00 -0.269 N ATOM 20 H LIG 1 1.703 -1.015 -2.352 0.00 0.00 +0.156 HD ATOM 21 O LIG 1 0.457 -2.478 -3.609 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 -1.372 -2.439 -2.038 0.00 0.00 +0.137 C ATOM 23 C LIG 1 -2.396 -1.391 -2.467 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 -1.084 -4.861 -2.019 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -1.779 -3.736 -2.636 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 -1.514 -3.706 -3.627 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 3 27 ATOM 27 N LIG 1 3.231 1.743 0.832 0.00 0.00 -0.265 N ATOM 28 H LIG 1 3.212 2.494 1.506 0.00 0.00 +0.157 HD ATOM 29 C LIG 1 4.404 1.677 0.114 0.00 0.00 +0.268 C ATOM 30 O LIG 1 5.204 2.613 0.164 0.00 0.00 -0.268 OA BRANCH 29 31 ATOM 31 C LIG 1 4.749 0.464 -0.678 0.00 0.00 +0.126 A ATOM 32 N LIG 1 4.617 -0.741 -0.057 0.00 0.00 -0.249 NA ATOM 33 C LIG 1 4.974 -1.829 -0.781 0.00 0.00 +0.131 A ATOM 34 C LIG 1 5.471 -1.769 -2.076 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 5.899 -3.200 -2.920 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 5.622 -0.522 -2.674 0.00 0.00 +0.024 A ATOM 37 C LIG 1 5.263 0.622 -1.961 0.00 0.00 +0.034 A ENDBRANCH 29 31 ENDBRANCH 3 27 TORSDOF 6