REMARK Name = BDB017413 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.345 -0.926 -2.711 0.00 0.00 +0.168 C ATOM 2 C LIG 1 0.378 -1.419 -1.604 0.00 0.00 +0.238 C ATOM 3 O LIG 1 -0.794 -1.042 -1.547 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.941 -2.127 -0.556 0.00 0.00 -0.269 N ATOM 5 C LIG 1 1.692 -3.318 -0.849 0.00 0.00 +0.164 C ATOM 6 C LIG 1 1.524 -4.237 0.364 0.00 0.00 +0.051 C ATOM 7 C LIG 1 1.076 -3.300 1.505 0.00 0.00 -0.005 C ATOM 8 C LIG 1 2.326 -2.735 2.205 0.00 0.00 +0.013 C ATOM 9 C LIG 1 0.228 -4.052 2.537 0.00 0.00 +0.013 C ATOM 10 N LIG 1 3.043 -2.977 -1.147 0.00 0.00 -0.297 N ATOM 11 H LIG 1 3.785 -3.172 -0.485 0.00 0.00 +0.150 HD ATOM 12 C LIG 1 3.425 -2.314 -2.273 0.00 0.00 +0.217 C ATOM 13 O LIG 1 4.609 -2.041 -2.450 0.00 0.00 -0.276 OA ATOM 14 C LIG 1 0.221 -2.272 0.716 0.00 0.00 +0.169 C ATOM 15 C LIG 1 2.344 -1.937 -3.261 0.00 0.00 +0.127 C ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 1.500 1.549 -2.465 0.00 0.00 +0.230 C ATOM 17 N LIG 1 2.007 0.283 -2.217 0.00 0.00 -0.302 N ATOM 18 H LIG 1 2.679 0.181 -1.465 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 0.526 1.723 -3.191 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 2.282 2.675 -1.736 0.00 0.00 +0.137 C ATOM 21 C LIG 1 1.989 2.663 -0.237 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 0.800 4.610 -2.165 0.00 0.00 +0.101 C ATOM 23 N LIG 1 2.109 4.000 -2.369 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 2.818 4.634 -2.003 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 14 25 ATOM 25 C LIG 1 0.015 -0.896 1.401 0.00 0.00 +0.235 C ATOM 26 N LIG 1 -1.190 -0.301 1.073 0.00 0.00 -0.307 N ATOM 27 H LIG 1 -1.554 -0.566 0.156 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 0.860 -0.335 2.092 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 -1.505 1.054 1.507 0.00 0.00 +0.103 C ATOM 30 C LIG 1 -2.613 1.624 0.639 0.00 0.00 -0.024 A ATOM 31 C LIG 1 -3.930 1.773 1.114 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -4.916 2.299 0.263 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -4.610 2.649 -1.052 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -3.315 2.484 -1.530 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.303 1.438 2.537 0.00 0.00 +0.035 C ATOM 36 C LIG 1 -3.274 0.558 3.240 0.00 0.00 +0.007 C ATOM 37 C LIG 1 -2.325 1.976 -0.692 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -1.866 1.093 3.002 0.00 0.00 +0.027 C ENDBRANCH 26 29 ENDBRANCH 14 25 TORSDOF 5