REMARK Name = BDB033880 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.104 -1.933 1.627 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.720 -2.389 2.839 0.00 0.00 +0.018 C ATOM 3 C LIG 1 -0.958 -1.332 3.918 0.00 0.00 +0.006 C ATOM 4 C LIG 1 -1.469 -2.157 5.090 0.00 0.00 +0.000 C ATOM 5 C LIG 1 -0.663 -3.451 5.037 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -0.086 -3.544 3.622 0.00 0.00 +0.006 C ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 C LIG 1 -0.601 -0.762 0.913 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -1.618 -1.125 0.058 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -2.020 -2.048 0.191 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -0.298 0.411 1.133 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -2.527 -0.113 -0.465 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -3.724 -0.044 0.504 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -4.381 1.167 0.526 0.00 0.00 -0.307 N ATOM 14 H LIG 1 -3.951 1.965 0.073 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -4.087 -1.017 1.167 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -5.462 1.419 1.469 0.00 0.00 +0.110 C ATOM 17 C LIG 1 -5.603 2.899 1.714 0.00 0.00 +0.016 A ATOM 18 C LIG 1 -6.686 3.614 1.190 0.00 0.00 +0.126 A ATOM 19 C LIG 1 -6.834 4.974 1.467 0.00 0.00 +0.047 A ATOM 20 C LIG 1 -5.890 5.638 2.251 0.00 0.00 +0.023 A ATOM 21 C LIG 1 -4.797 4.938 2.756 0.00 0.00 +0.042 A ATOM 22 CL LIG 1 -3.633 5.751 3.726 0.00 0.00 -0.084 Cl ATOM 23 O LIG 1 -7.676 3.048 0.433 0.00 0.00 -0.492 OA ATOM 24 C LIG 1 -7.382 1.743 -0.076 0.00 0.00 +0.231 C ATOM 25 C LIG 1 -4.647 3.578 2.490 0.00 0.00 +0.029 A ATOM 26 C LIG 1 -6.789 0.833 0.986 0.00 0.00 +0.068 C ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 27 ATOM 27 C LIG 1 -3.013 -0.467 -1.875 0.00 0.00 +0.032 C BRANCH 27 28 ATOM 28 C LIG 1 -1.875 -0.383 -2.904 0.00 0.00 +0.003 C BRANCH 28 29 ATOM 29 C LIG 1 -2.366 -0.718 -4.315 0.00 0.00 +0.015 C BRANCH 29 30 ATOM 30 C LIG 1 -1.291 -0.524 -5.388 0.00 0.00 +0.077 C BRANCH 30 31 ATOM 31 N LIG 1 -0.122 -1.359 -5.151 0.00 0.00 -0.330 NA ATOM 32 H LIG 1 -0.399 -2.340 -5.096 0.00 0.00 +0.118 HD ATOM 33 H LIG 1 0.525 -1.279 -5.934 0.00 0.00 +0.118 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 11 27 ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 1 35 ATOM 34 C LIG 1 2.524 -1.754 1.185 0.00 0.00 +0.234 C ATOM 35 N LIG 1 1.438 -1.453 1.983 0.00 0.00 -0.302 N ATOM 36 H LIG 1 1.450 -0.555 2.459 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 2.495 -2.632 0.321 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 3.779 -0.901 1.450 0.00 0.00 +0.163 C BRANCH 38 40 ATOM 39 C LIG 1 6.223 -1.241 1.203 0.00 0.00 +0.213 C ATOM 40 N LIG 1 4.935 -1.598 0.895 0.00 0.00 -0.304 N ATOM 41 H LIG 1 4.753 -2.179 0.079 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 6.497 -0.371 2.022 0.00 0.00 -0.276 OA BRANCH 39 44 ATOM 43 C LIG 1 8.670 -1.532 0.682 0.00 0.00 +0.013 C ATOM 44 C LIG 1 7.259 -2.036 0.433 0.00 0.00 +0.092 C ENDBRANCH 39 44 ENDBRANCH 38 40 BRANCH 38 45 ATOM 45 C LIG 1 3.605 0.536 0.917 0.00 0.00 +0.067 C BRANCH 45 46 ATOM 46 C LIG 1 3.658 0.675 -0.590 0.00 0.00 -0.045 A ATOM 47 C LIG 1 4.862 1.027 -1.221 0.00 0.00 +0.012 A ATOM 48 C LIG 1 4.942 1.160 -2.618 0.00 0.00 -0.018 A ATOM 49 C LIG 1 3.789 0.932 -3.403 0.00 0.00 -0.018 A ATOM 50 C LIG 1 3.869 1.065 -4.800 0.00 0.00 +0.008 A ATOM 51 C LIG 1 5.073 1.420 -5.414 0.00 0.00 +0.001 A ATOM 52 C LIG 1 6.208 1.647 -4.640 0.00 0.00 +0.001 A ATOM 53 C LIG 1 2.588 0.577 -2.768 0.00 0.00 +0.009 A ATOM 54 C LIG 1 6.145 1.516 -3.251 0.00 0.00 +0.008 A ATOM 55 C LIG 1 2.522 0.455 -1.377 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 34 38 ENDBRANCH 1 35 TORSDOF 16