REMARK Name = BDB033904 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.963 -2.364 1.273 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.909 -2.268 2.812 0.00 0.00 +0.023 C ATOM 3 C LIG 1 1.617 -1.039 3.397 0.00 0.00 +0.034 C ATOM 4 C LIG 1 1.413 -0.976 4.913 0.00 0.00 +0.160 C ATOM 5 O LIG 1 1.202 -2.258 5.510 0.00 0.00 -0.380 OA ATOM 6 C LIG 1 1.969 -3.285 4.894 0.00 0.00 +0.160 C ATOM 7 C LIG 1 1.458 -3.545 3.479 0.00 0.00 +0.034 C ENDBRANCH 1 2 BRANCH 1 9 ATOM 8 C LIG 1 2.572 -2.984 -0.476 0.00 0.00 +0.234 C ATOM 9 N LIG 1 2.336 -2.404 0.761 0.00 0.00 -0.302 N ATOM 10 H LIG 1 2.862 -1.560 0.950 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 1.687 -3.592 -1.082 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 4.036 -2.935 -0.986 0.00 0.00 +0.165 C BRANCH 12 14 ATOM 13 C LIG 1 5.174 -3.941 -2.951 0.00 0.00 +0.213 C ATOM 14 N LIG 1 4.061 -3.381 -2.379 0.00 0.00 -0.304 N ATOM 15 H LIG 1 3.286 -3.076 -2.963 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 6.199 -4.176 -2.319 0.00 0.00 -0.276 OA BRANCH 13 18 ATOM 17 C LIG 1 6.213 -4.913 -5.031 0.00 0.00 +0.013 C ATOM 18 C LIG 1 5.004 -4.217 -4.431 0.00 0.00 +0.092 C ENDBRANCH 13 18 ENDBRANCH 12 14 BRANCH 12 19 ATOM 19 C LIG 1 4.756 -1.593 -0.806 0.00 0.00 +0.094 C BRANCH 19 20 ATOM 20 C LIG 1 3.996 -0.427 -1.367 0.00 0.00 +0.082 A ATOM 21 S LIG 1 4.034 1.079 -0.537 0.00 0.00 -0.072 S ATOM 22 C LIG 1 2.948 1.744 -1.695 0.00 0.00 +0.039 A ATOM 23 C LIG 1 2.661 0.775 -2.659 0.00 0.00 +0.078 A ATOM 24 C LIG 1 1.791 1.114 -3.716 0.00 0.00 +0.029 A ATOM 25 C LIG 1 1.227 2.396 -3.773 0.00 0.00 +0.005 A ATOM 26 C LIG 1 1.508 3.349 -2.789 0.00 0.00 -0.049 A ATOM 27 C LIG 1 0.916 4.727 -2.874 0.00 0.00 +0.044 C ATOM 28 C LIG 1 2.390 3.034 -1.744 0.00 0.00 +0.020 A ATOM 29 N LIG 1 3.282 -0.453 -2.473 0.00 0.00 -0.244 NA ENDBRANCH 19 20 ENDBRANCH 12 19 ENDBRANCH 8 12 ENDBRANCH 1 9 BRANCH 1 30 ATOM 30 C LIG 1 0.229 -1.171 0.620 0.00 0.00 +0.234 C ATOM 31 N LIG 1 -1.149 -1.235 0.675 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -1.540 -1.804 1.416 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 0.832 -0.221 0.119 0.00 0.00 -0.274 OA BRANCH 31 34 ATOM 34 C LIG 1 -1.936 -0.073 0.274 0.00 0.00 +0.162 C BRANCH 34 35 ATOM 35 C LIG 1 -3.323 -0.455 -0.281 0.00 0.00 +0.021 C ATOM 36 C LIG 1 -3.222 -1.380 -1.502 0.00 0.00 +0.021 C ATOM 37 C LIG 1 -4.603 -1.625 -2.123 0.00 0.00 +0.081 C ATOM 38 N LIG 1 -5.703 -1.600 -1.155 0.00 0.00 -0.316 NA ATOM 39 H LIG 1 -6.470 -2.176 -1.501 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 -5.284 -2.051 0.164 0.00 0.00 +0.081 C ATOM 41 C LIG 1 -4.272 -1.073 0.771 0.00 0.00 +0.021 C ENDBRANCH 34 35 BRANCH 34 42 ATOM 42 C LIG 1 -2.054 0.880 1.486 0.00 0.00 +0.234 C ATOM 43 N LIG 1 -2.506 2.141 1.174 0.00 0.00 -0.307 N ATOM 44 H LIG 1 -2.662 2.391 0.204 0.00 0.00 +0.149 HD ATOM 45 O LIG 1 -1.797 0.527 2.638 0.00 0.00 -0.274 OA BRANCH 43 46 ATOM 46 C LIG 1 -2.707 3.168 2.185 0.00 0.00 +0.110 C ATOM 47 C LIG 1 -2.711 4.525 1.531 0.00 0.00 +0.014 A ATOM 48 C LIG 1 -3.906 5.228 1.347 0.00 0.00 +0.125 A ATOM 49 C LIG 1 -3.897 6.489 0.750 0.00 0.00 +0.046 A ATOM 50 C LIG 1 -2.697 7.053 0.316 0.00 0.00 +0.004 A ATOM 51 C LIG 1 -1.503 6.357 0.482 0.00 0.00 +0.001 A ATOM 52 O LIG 1 -5.130 4.769 1.754 0.00 0.00 -0.492 OA ATOM 53 C LIG 1 -5.179 3.378 2.086 0.00 0.00 +0.231 C ATOM 54 C LIG 1 -1.508 5.098 1.085 0.00 0.00 +0.009 A ATOM 55 C LIG 1 -4.010 2.954 2.957 0.00 0.00 +0.068 C ENDBRANCH 43 46 ENDBRANCH 34 42 ENDBRANCH 31 34 ENDBRANCH 1 30 TORSDOF 12