REMARK Name = BDB042880 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.105 1.050 2.698 0.00 0.00 -0.310 N ATOM 2 C LIG 1 1.207 2.156 2.325 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -0.149 1.481 2.095 0.00 0.00 +0.013 C ATOM 4 C LIG 1 -0.592 1.404 0.609 0.00 0.00 +0.094 C ATOM 5 N LIG 1 -1.442 2.586 0.848 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 -1.425 2.333 2.298 0.00 0.00 +0.094 C ATOM 7 C LIG 1 -0.062 0.151 2.827 0.00 0.00 +0.030 C ATOM 8 C LIG 1 1.405 -0.230 2.645 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 4.415 0.171 2.540 0.00 0.00 +0.280 A ATOM 10 C LIG 1 3.465 1.202 2.491 0.00 0.00 +0.187 A ATOM 11 N LIG 1 3.898 2.462 2.248 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 5.215 2.630 2.054 0.00 0.00 +0.247 A ATOM 13 N LIG 1 6.146 1.660 2.082 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 5.739 0.405 2.342 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 4.019 -1.124 2.838 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 4.965 -2.601 1.160 0.00 0.00 +0.082 A ATOM 17 C LIG 1 4.883 -2.129 2.477 0.00 0.00 +0.143 A ATOM 18 C LIG 1 5.628 -2.744 3.488 0.00 0.00 +0.050 A ATOM 19 C LIG 1 6.473 -3.808 3.172 0.00 0.00 +0.042 A ATOM 20 C LIG 1 6.548 -4.265 1.858 0.00 0.00 +0.124 A ATOM 21 F LIG 1 7.352 -5.295 1.565 0.00 0.00 -0.205 F ATOM 22 C LIG 1 5.795 -3.682 0.847 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 4.717 -1.183 -0.852 0.00 0.00 -0.295 N ATOM 24 C LIG 1 4.125 -2.019 0.101 0.00 0.00 +0.250 C ATOM 25 O LIG 1 2.934 -2.319 0.123 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 3.888 -0.591 -1.921 0.00 0.00 +0.070 C ATOM 27 C LIG 1 2.840 0.377 -1.371 0.00 0.00 +0.028 C ATOM 28 C LIG 1 3.260 -1.648 -2.831 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 6.953 -1.456 -1.897 0.00 0.00 +0.024 C ATOM 30 C LIG 1 6.129 -0.772 -0.816 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C LIG 1 -2.755 2.497 0.172 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 -3.417 3.911 0.084 0.00 0.00 -0.000 C ATOM 33 C LIG 1 -2.511 4.917 -0.644 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -3.848 4.496 1.431 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 -3.737 1.406 0.684 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 -5.002 1.185 -0.162 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 -4.775 0.863 -1.644 0.00 0.00 +0.081 C BRANCH 37 38 ATOM 38 N LIG 1 -3.880 -0.257 -1.934 0.00 0.00 -0.313 NA ATOM 39 H LIG 1 -2.956 -0.060 -1.553 0.00 0.00 +0.122 HD BRANCH 38 40 ATOM 40 C LIG 1 -4.325 -1.568 -1.427 0.00 0.00 +0.115 C BRANCH 40 41 ATOM 41 C LIG 1 -5.661 -2.163 -1.989 0.00 0.00 +0.076 C ATOM 42 C LIG 1 -5.673 -2.093 -3.523 0.00 0.00 +0.042 C ATOM 43 C LIG 1 -5.739 -3.632 -1.534 0.00 0.00 +0.042 C BRANCH 41 44 ATOM 44 O LIG 1 -6.741 -1.428 -1.384 0.00 0.00 -0.376 OA ATOM 45 C LIG 1 -8.051 -1.688 -1.864 0.00 0.00 +0.194 C ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 15