REMARK Name = BDB030724 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.775 -0.995 -0.310 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.311 0.309 -0.018 0.00 0.00 +0.057 A ATOM 3 C LIG 1 0.060 0.584 0.027 0.00 0.00 +0.056 A ATOM 4 C LIG 1 0.994 -0.436 -0.224 0.00 0.00 +0.104 A ATOM 5 C LIG 1 0.528 -1.722 -0.516 0.00 0.00 +0.151 A ATOM 6 F LIG 1 1.361 -2.740 -0.769 0.00 0.00 -0.203 F ATOM 7 C LIG 1 -0.838 -2.001 -0.558 0.00 0.00 +0.065 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.768 -4.019 -2.004 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.605 -2.747 -1.814 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.570 -2.986 -0.712 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.922 -2.579 -1.103 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.174 -2.346 0.570 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.671 -3.203 1.739 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.645 -2.131 0.715 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -3.168 -1.222 -0.345 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.712 -1.479 -1.697 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 N LIG 1 2.385 -0.163 -0.179 0.00 0.00 -0.216 N ATOM 18 N LIG 1 3.323 -1.111 -0.411 0.00 0.00 -0.060 NA ATOM 19 N LIG 1 4.524 -0.565 -0.287 0.00 0.00 -0.124 NA ATOM 20 C LIG 1 4.370 0.762 0.004 0.00 0.00 +0.167 A ATOM 21 C LIG 1 3.017 1.029 0.088 0.00 0.00 +0.149 A BRANCH 20 22 ATOM 22 C LIG 1 5.447 1.726 0.240 0.00 0.00 +0.268 C ATOM 23 N LIG 1 6.761 1.381 -0.079 0.00 0.00 -0.294 N ATOM 24 C LIG 1 7.169 0.194 -0.841 0.00 0.00 +0.123 C ATOM 25 C LIG 1 8.570 0.342 -1.468 0.00 0.00 +0.103 C ATOM 26 N LIG 1 9.645 0.742 -0.541 0.00 0.00 -0.302 NA ATOM 27 C LIG 1 10.430 -0.403 -0.088 0.00 0.00 +0.105 C ATOM 28 C LIG 1 9.137 1.517 0.610 0.00 0.00 +0.103 C ATOM 29 C LIG 1 7.840 2.289 0.311 0.00 0.00 +0.123 C ATOM 30 O LIG 1 5.183 2.827 0.727 0.00 0.00 -0.268 OA ENDBRANCH 20 22 ENDBRANCH 4 17 BRANCH 2 31 ATOM 31 N LIG 1 -2.319 1.269 0.225 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -3.248 0.851 0.160 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -2.166 2.615 0.449 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -1.125 3.258 0.439 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -3.424 3.358 0.665 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -4.366 3.046 1.654 0.00 0.00 +0.071 A ATOM 37 C LIG 1 -5.526 3.836 1.732 0.00 0.00 +0.053 A ATOM 38 C LIG 1 -5.673 4.894 0.851 0.00 0.00 +0.130 A ATOM 39 CL LIG 1 -7.066 5.889 0.894 0.00 0.00 -0.062 Cl ATOM 40 N LIG 1 -4.768 5.226 -0.088 0.00 0.00 -0.243 NA ATOM 41 C LIG 1 -3.655 4.459 -0.153 0.00 0.00 +0.126 A BRANCH 36 42 ATOM 42 C LIG 1 -4.167 1.913 2.616 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -4.415 0.709 2.031 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -5.004 1.974 3.688 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -2.914 1.846 3.131 0.00 0.00 -0.166 F ENDBRANCH 36 42 ENDBRANCH 33 35 ENDBRANCH 2 31 TORSDOF 6