REMARK Name = BDB064865 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.435 0.214 0.624 0.00 0.00 +0.000 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.411 -1.356 0.914 0.00 0.00 +0.000 N ATOM 3 H LIG 1 -2.492 -0.984 1.888 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 -1.328 -0.879 0.102 0.00 0.00 +0.000 C ATOM 5 O LIG 1 -1.163 -1.331 -1.065 0.00 0.00 +0.000 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.458 -2.241 0.399 0.00 0.00 +0.000 C BRANCH 6 7 ATOM 7 B LIG 1 -4.916 -1.728 0.847 0.00 0.00 +0.000 B ATOM 8 O LIG 1 -5.033 -0.412 1.476 0.00 0.00 +0.000 OA ATOM 9 C LIG 1 -6.087 0.204 0.774 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -6.606 -0.835 -0.301 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.317 -0.428 -1.806 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.721 1.009 -1.953 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -6.471 2.030 -1.070 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -6.128 3.496 -1.454 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -8.017 1.928 -1.010 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -4.546 1.084 -0.980 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -7.163 0.527 1.831 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -5.564 1.522 0.092 0.00 0.00 +0.000 C ATOM 19 O LIG 1 -6.041 -2.083 -0.004 0.00 0.00 +0.000 OA ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 -3.197 -3.724 0.764 0.00 0.00 +0.000 C BRANCH 20 22 ATOM 21 C LIG 1 -1.367 -3.756 2.588 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -2.825 -4.088 2.230 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -3.796 -3.532 3.278 0.00 0.00 +0.000 C ENDBRANCH 20 22 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 0.839 0.227 -0.106 0.00 0.00 +0.000 N ATOM 25 H LIG 1 0.831 0.521 -1.110 0.00 0.00 +0.000 HD ATOM 26 C LIG 1 2.074 -0.221 0.475 0.00 0.00 +0.000 C ATOM 27 O LIG 1 2.063 -0.854 1.566 0.00 0.00 +0.000 OA BRANCH 26 28 ATOM 28 C LIG 1 3.362 0.011 -0.217 0.00 0.00 +0.000 A ATOM 29 C LIG 1 3.599 1.192 -0.945 0.00 0.00 +0.000 A ATOM 30 F LIG 1 2.675 2.185 -0.989 0.00 0.00 +0.000 F ATOM 31 C LIG 1 4.816 1.378 -1.606 0.00 0.00 +0.000 A ATOM 32 C LIG 1 5.809 0.399 -1.544 0.00 0.00 +0.000 A ATOM 33 C LIG 1 5.607 -0.771 -0.793 0.00 0.00 +0.000 A ATOM 34 C LIG 1 4.377 -0.962 -0.141 0.00 0.00 +0.000 A BRANCH 33 35 ATOM 35 C LIG 1 6.654 -1.854 -0.751 0.00 0.00 +0.000 C BRANCH 35 36 ATOM 36 O LIG 1 7.964 -1.292 -0.652 0.00 0.00 +0.000 OA BRANCH 36 37 ATOM 37 C LIG 1 8.942 -1.284 -1.663 0.00 0.00 +0.000 A ATOM 38 C LIG 1 10.291 -1.050 -1.311 0.00 0.00 +0.000 A ATOM 39 C LIG 1 11.287 -1.119 -2.301 0.00 0.00 +0.000 A ATOM 40 C LIG 1 10.949 -1.368 -3.632 0.00 0.00 +0.000 A ATOM 41 C LIG 1 9.614 -1.550 -3.991 0.00 0.00 +0.000 A ATOM 42 C LIG 1 8.614 -1.507 -3.018 0.00 0.00 +0.000 A BRANCH 38 43 ATOM 43 C LIG 1 10.688 -0.760 0.086 0.00 0.00 +0.000 C ATOM 44 O LIG 1 11.765 -1.232 0.538 0.00 0.00 +0.000 OA ATOM 45 N LIG 1 9.891 0.082 0.923 0.00 0.00 +0.000 N ATOM 46 H LIG 1 10.177 0.260 1.911 0.00 0.00 +0.000 HD ATOM 47 H LIG 1 9.085 0.621 0.535 0.00 0.00 +0.000 HD ENDBRANCH 38 43 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 48 ATOM 48 C LIG 1 -1.143 1.573 0.485 0.00 0.00 +0.000 C BRANCH 48 49 ATOM 49 C LIG 1 -0.299 2.703 1.022 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -0.025 2.792 2.397 0.00 0.00 +0.000 A ATOM 51 C LIG 1 0.761 3.836 2.893 0.00 0.00 +0.000 A ATOM 52 C LIG 1 1.274 4.802 2.022 0.00 0.00 +0.000 A ATOM 53 C LIG 1 0.999 4.726 0.655 0.00 0.00 +0.000 A ATOM 54 C LIG 1 0.214 3.683 0.154 0.00 0.00 +0.000 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 13