REMARK Name = BDB040664 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.044 0.388 0.216 0.00 0.00 -0.215 N ATOM 2 C LIG 1 0.876 -0.585 -0.066 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.858 -1.729 0.369 0.00 0.00 -0.272 OA ATOM 4 C LIG 1 1.914 0.021 -1.015 0.00 0.00 +0.138 C ATOM 5 C LIG 1 3.342 -0.036 -0.561 0.00 0.00 -0.012 A ATOM 6 C LIG 1 4.180 -0.353 -1.636 0.00 0.00 -0.041 A ATOM 7 C LIG 1 5.557 -0.429 -1.480 0.00 0.00 +0.012 A ATOM 8 C LIG 1 6.112 -0.191 -0.213 0.00 0.00 -0.015 A ATOM 9 C LIG 1 5.260 0.127 0.865 0.00 0.00 +0.009 A ATOM 10 C LIG 1 3.396 -0.523 -2.901 0.00 0.00 +0.038 C ATOM 11 C LIG 1 3.873 0.212 0.695 0.00 0.00 +0.007 A ATOM 12 C LIG 1 1.968 -0.715 -2.364 0.00 0.00 +0.045 C ATOM 13 N LIG 1 1.431 1.371 -1.123 0.00 0.00 -0.281 N ATOM 14 H LIG 1 1.859 2.116 -1.655 0.00 0.00 +0.152 HD ATOM 15 C LIG 1 0.265 1.551 -0.420 0.00 0.00 +0.310 C ATOM 16 O LIG 1 -0.364 2.595 -0.378 0.00 0.00 -0.252 OA ENDROOT BRANCH 8 17 ATOM 17 C LIG 1 7.551 -0.276 -0.027 0.00 0.00 +0.020 A ATOM 18 C LIG 1 8.284 0.452 0.889 0.00 0.00 +0.116 A ATOM 19 N LIG 1 9.588 0.084 0.719 0.00 0.00 -0.274 N ATOM 20 C LIG 1 10.731 0.576 1.447 0.00 0.00 +0.172 C ATOM 21 N LIG 1 9.764 -0.833 -0.248 0.00 0.00 -0.179 NA ATOM 22 C LIG 1 8.526 -1.050 -0.701 0.00 0.00 +0.142 A ENDBRANCH 8 17 BRANCH 1 23 ATOM 23 C LIG 1 -1.259 0.178 0.964 0.00 0.00 +0.213 C BRANCH 23 25 ATOM 24 N LIG 1 -3.660 -0.420 0.506 0.00 0.00 -0.279 N ATOM 25 C LIG 1 -2.363 -0.291 0.003 0.00 0.00 +0.235 C ATOM 26 O LIG 1 -2.107 -0.592 -1.166 0.00 0.00 -0.274 OA BRANCH 24 30 ATOM 27 C LIG 1 -5.678 -4.151 -0.526 0.00 0.00 +0.105 C ATOM 28 N LIG 1 -5.733 -2.758 -0.957 0.00 0.00 -0.301 NA ATOM 29 C LIG 1 -4.373 -2.238 -1.227 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -4.762 -0.931 -0.463 0.00 0.00 +0.158 C ATOM 31 C LIG 1 -5.844 -1.843 0.194 0.00 0.00 +0.120 C BRANCH 30 32 ATOM 32 C LIG 1 -5.336 0.163 -1.358 0.00 0.00 +0.413 C ATOM 33 F LIG 1 -5.946 -0.318 -2.468 0.00 0.00 -0.168 F ATOM 34 F LIG 1 -6.263 0.886 -0.680 0.00 0.00 -0.168 F ATOM 35 F LIG 1 -4.377 1.029 -1.770 0.00 0.00 -0.168 F ENDBRANCH 30 32 ENDBRANCH 24 30 BRANCH 24 36 ATOM 36 C LIG 1 -4.063 0.077 1.827 0.00 0.00 +0.144 C BRANCH 36 37 ATOM 37 C LIG 1 -4.730 1.433 1.812 0.00 0.00 -0.030 A ATOM 38 C LIG 1 -5.893 1.635 2.577 0.00 0.00 +0.008 A ATOM 39 C LIG 1 -6.516 2.884 2.611 0.00 0.00 +0.038 A ATOM 40 C LIG 1 -5.976 3.940 1.888 0.00 0.00 +0.123 A ATOM 41 F LIG 1 -6.574 5.138 1.924 0.00 0.00 -0.205 F ATOM 42 C LIG 1 -4.823 3.770 1.135 0.00 0.00 +0.038 A ATOM 43 C LIG 1 -4.197 2.521 1.100 0.00 0.00 +0.008 A ENDBRANCH 36 37 ENDBRANCH 24 36 ENDBRANCH 23 25 ENDBRANCH 1 23 TORSDOF 7