REMARK Name = BDB046324 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.006 -2.674 1.042 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.705 -3.810 1.648 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -0.724 -3.701 2.663 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -1.678 -3.812 1.341 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.060 -2.786 -0.502 0.00 0.00 +0.025 C BRANCH 5 6 ATOM 6 C LIG 1 0.787 -3.971 -1.051 0.00 0.00 -0.003 C BRANCH 6 7 ATOM 7 C LIG 1 -0.096 -4.979 -1.847 0.00 0.00 -0.014 C ATOM 8 C LIG 1 0.638 -6.306 -2.063 0.00 0.00 +0.007 C ATOM 9 C LIG 1 -0.607 -4.441 -3.186 0.00 0.00 +0.007 C ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 1.999 -3.445 -1.866 0.00 0.00 +0.039 C BRANCH 10 15 ATOM 11 C LIG 1 4.113 -0.602 -0.432 0.00 0.00 +0.162 A ATOM 12 C LIG 1 4.883 -1.277 0.522 0.00 0.00 +0.162 A ATOM 13 C LIG 1 4.673 -2.641 0.735 0.00 0.00 +0.049 A ATOM 14 C LIG 1 3.747 -3.340 -0.044 0.00 0.00 +0.007 A ATOM 15 C LIG 1 2.996 -2.676 -1.027 0.00 0.00 -0.043 A ATOM 16 C LIG 1 3.190 -1.301 -1.220 0.00 0.00 +0.053 A BRANCH 12 17 ATOM 17 O LIG 1 5.786 -0.553 1.263 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 7.080 -1.155 1.303 0.00 0.00 +0.277 C ENDBRANCH 12 17 BRANCH 11 19 ATOM 19 O LIG 1 4.369 0.723 -0.681 0.00 0.00 -0.488 OA BRANCH 19 20 ATOM 20 C LIG 1 3.294 1.586 -0.275 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C LIG 1 3.552 2.137 1.126 0.00 0.00 +0.069 C BRANCH 21 22 ATOM 22 C LIG 1 4.832 2.967 1.212 0.00 0.00 +0.163 C BRANCH 22 24 ATOM 23 C LIG 1 3.985 5.173 0.900 0.00 0.00 +0.193 C ATOM 24 O LIG 1 4.803 4.131 0.386 0.00 0.00 -0.383 OA ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 11 19 ENDBRANCH 10 15 ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 -0.495 -1.293 1.579 0.00 0.00 +0.132 C BRANCH 25 26 ATOM 26 O LIG 1 0.312 -0.231 1.090 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 1.196 -0.575 0.879 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -1.995 -1.044 1.305 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 -2.553 0.400 1.363 0.00 0.00 +0.080 C BRANCH 29 30 ATOM 30 C LIG 1 -2.402 1.061 -0.019 0.00 0.00 +0.217 C ATOM 31 N LIG 1 -3.520 1.764 -0.426 0.00 0.00 -0.309 N ATOM 32 H LIG 1 -4.359 1.751 0.139 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 -1.401 0.979 -0.726 0.00 0.00 -0.275 OA BRANCH 31 34 ATOM 34 C LIG 1 -3.601 2.358 -1.749 0.00 0.00 +0.100 C ATOM 35 C LIG 1 -3.826 1.277 -2.817 0.00 0.00 +0.033 C BRANCH 34 36 ATOM 36 C LIG 1 -4.657 3.451 -1.744 0.00 0.00 -0.027 A ATOM 37 C LIG 1 -4.286 4.751 -1.348 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -5.220 5.789 -1.319 0.00 0.00 +0.015 A ATOM 39 C LIG 1 -6.542 5.534 -1.678 0.00 0.00 +0.018 A ATOM 40 BR LIG 1 -7.817 6.932 -1.641 0.00 0.00 -0.050 Br ATOM 41 C LIG 1 -6.930 4.257 -2.078 0.00 0.00 +0.015 A ATOM 42 C LIG 1 -5.994 3.219 -2.101 0.00 0.00 +0.006 A ENDBRANCH 34 36 ENDBRANCH 31 34 ENDBRANCH 29 30 BRANCH 29 43 ATOM 43 C LIG 1 -2.049 1.286 2.530 0.00 0.00 -0.005 C ATOM 44 C LIG 1 -2.686 2.682 2.517 0.00 0.00 +0.008 C ATOM 45 C LIG 1 -2.347 0.636 3.889 0.00 0.00 +0.008 C ENDBRANCH 29 43 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 20