REMARK Name = BDB006305 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.254 0.411 -0.722 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.364 0.488 0.375 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.872 0.707 -0.201 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.309 0.934 0.089 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.839 1.388 -1.239 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.817 1.393 -2.235 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.876 1.709 -3.411 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.623 0.970 -1.537 0.00 0.00 +0.154 A ATOM 9 N LIG 1 0.657 0.880 -1.865 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.164 1.795 -1.425 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.694 2.044 -2.764 0.00 0.00 +0.050 A ATOM 12 C LIG 1 -5.958 2.446 -2.976 0.00 0.00 +0.107 A ATOM 13 CL LIG 1 -6.570 2.722 -4.559 0.00 0.00 -0.078 Cl ATOM 14 C LIG 1 -6.873 2.648 -1.817 0.00 0.00 +0.267 A ATOM 15 O LIG 1 -8.037 3.019 -1.918 0.00 0.00 -0.266 OA ATOM 16 N LIG 1 -6.316 2.381 -0.587 0.00 0.00 -0.326 N ATOM 17 H LIG 1 -6.938 2.514 0.202 0.00 0.00 +0.168 HD ATOM 18 C LIG 1 -5.019 1.973 -0.396 0.00 0.00 +0.109 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.881 -0.399 0.541 0.00 0.00 -0.019 A ATOM 20 C LIG 1 -2.925 -1.527 -0.299 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -3.473 -2.728 0.152 0.00 0.00 +0.142 A ATOM 22 F LIG 1 -3.489 -3.778 -0.681 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -3.994 -2.832 1.438 0.00 0.00 +0.076 A ATOM 24 CL LIG 1 -4.669 -4.311 1.999 0.00 0.00 -0.081 Cl ATOM 25 C LIG 1 -3.970 -1.724 2.283 0.00 0.00 +0.023 A ATOM 26 C LIG 1 -3.420 -0.517 1.837 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 28 ATOM 27 C LIG 1 3.213 -0.939 -0.030 0.00 0.00 +0.245 A ATOM 28 C LIG 1 2.608 0.025 -0.798 0.00 0.00 +0.145 A ATOM 29 C LIG 1 3.424 0.587 -1.753 0.00 0.00 +0.147 A ATOM 30 N LIG 1 4.737 0.297 -1.881 0.00 0.00 -0.220 NA ATOM 31 C LIG 1 5.266 -0.612 -1.049 0.00 0.00 +0.220 A ATOM 32 N LIG 1 4.525 -1.244 -0.125 0.00 0.00 -0.178 NA BRANCH 31 33 ATOM 33 N LIG 1 6.616 -0.937 -1.169 0.00 0.00 -0.306 N ATOM 34 C LIG 1 7.415 0.043 -1.888 0.00 0.00 +0.132 C ATOM 35 C LIG 1 7.209 -1.527 0.018 0.00 0.00 +0.132 C ENDBRANCH 31 33 BRANCH 27 37 ATOM 36 C LIG 1 3.150 -2.772 1.443 0.00 0.00 +0.279 C ATOM 37 O LIG 1 2.438 -1.716 0.802 0.00 0.00 -0.478 OA ENDBRANCH 27 37 ENDBRANCH 1 28 BRANCH 2 38 ATOM 38 C LIG 1 0.786 0.486 1.823 0.00 0.00 +0.032 C ATOM 39 C LIG 1 0.156 -0.657 2.615 0.00 0.00 +0.014 C ATOM 40 C LIG 1 0.452 1.830 2.483 0.00 0.00 +0.014 C ENDBRANCH 2 38 TORSDOF 6