REMARK Name = BDB052769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.382 -2.411 -1.419 0.00 0.00 +0.096 C ATOM 2 C LIG 1 -0.877 -1.222 -2.288 0.00 0.00 +0.033 C ATOM 3 C LIG 1 0.084 -1.598 -3.433 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.320 -3.095 -3.566 0.00 0.00 +0.081 C ATOM 5 N LIG 1 0.697 -3.644 -2.269 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 1.460 -3.090 -1.881 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -0.450 -3.638 -1.362 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.283 -0.092 -1.444 0.00 0.00 -0.043 A ATOM 9 C LIG 1 0.674 -0.329 -0.449 0.00 0.00 +0.007 A ATOM 10 C LIG 1 1.204 0.725 0.306 0.00 0.00 +0.046 A ATOM 11 C LIG 1 0.796 2.036 0.067 0.00 0.00 +0.121 A ATOM 12 C LIG 1 -0.147 2.280 -0.932 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -0.683 1.230 -1.681 0.00 0.00 +0.007 A BRANCH 11 14 ATOM 14 O LIG 1 1.230 3.155 0.721 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 2.266 3.013 1.693 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 3.647 2.998 1.042 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 4.622 2.730 2.059 0.00 0.00 -0.486 OA BRANCH 17 18 ATOM 18 C LIG 1 5.888 2.743 1.527 0.00 0.00 +0.157 A ATOM 19 C LIG 1 6.652 3.915 1.569 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 6.024 5.376 2.247 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 7.954 3.928 1.061 0.00 0.00 +0.027 A ATOM 22 C LIG 1 8.514 2.767 0.511 0.00 0.00 -0.047 A ATOM 23 C LIG 1 9.924 2.771 -0.003 0.00 0.00 +0.044 C ATOM 24 C LIG 1 7.763 1.584 0.510 0.00 0.00 +0.027 A ATOM 25 C LIG 1 6.460 1.570 1.019 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 5.598 0.072 1.008 0.00 0.00 -0.080 Cl ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 28 ATOM 27 N LIG 1 -3.688 -3.343 -0.965 0.00 0.00 -0.294 N ATOM 28 C LIG 1 -2.770 -2.860 -1.911 0.00 0.00 +0.221 C ATOM 29 O LIG 1 -3.024 -2.788 -3.116 0.00 0.00 -0.275 OA BRANCH 27 30 ATOM 30 C LIG 1 -5.069 -3.677 -1.309 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -5.850 -3.078 -2.446 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -5.420 -4.519 -2.504 0.00 0.00 +0.024 C ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 -3.357 -3.548 0.459 0.00 0.00 +0.144 C BRANCH 33 36 ATOM 34 C LIG 1 -4.127 0.014 1.715 0.00 0.00 -0.030 A ATOM 35 C LIG 1 -3.920 -1.083 0.864 0.00 0.00 +0.011 A ATOM 36 C LIG 1 -3.639 -2.368 1.371 0.00 0.00 -0.012 A ATOM 37 C LIG 1 -3.570 -2.522 2.767 0.00 0.00 +0.046 A ATOM 38 CL LIG 1 -3.190 -4.043 3.496 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 -3.792 -1.440 3.623 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -4.068 -0.179 3.099 0.00 0.00 +0.006 A BRANCH 34 41 ATOM 41 C LIG 1 -4.375 1.392 1.150 0.00 0.00 +0.139 C BRANCH 41 44 ATOM 42 C LIG 1 -1.773 3.845 2.369 0.00 0.00 +0.109 C ATOM 43 C LIG 1 -3.107 3.151 2.321 0.00 0.00 +0.210 C ATOM 44 N LIG 1 -3.208 2.230 1.304 0.00 0.00 -0.311 N ATOM 45 H LIG 1 -2.365 1.963 0.810 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 -4.000 3.387 3.127 0.00 0.00 -0.276 OA ENDBRANCH 41 44 ENDBRANCH 34 41 ENDBRANCH 33 36 ENDBRANCH 27 33 ENDBRANCH 1 28 TORSDOF 12