REMARK Name = BDB010006 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.438 -1.142 0.333 0.00 0.00 +0.148 A ATOM 2 N LIG 1 0.146 -0.721 0.612 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.668 -1.147 -0.418 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.201 -1.791 -1.282 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.165 -2.390 -2.427 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.496 -2.312 -2.621 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.415 -1.716 -1.839 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -2.031 -1.090 -0.711 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.484 -1.766 -0.829 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 4.379 -2.950 3.932 0.00 0.00 +0.044 C ATOM 11 C LIG 1 4.027 -1.849 2.974 0.00 0.00 -0.050 A ATOM 12 C LIG 1 2.944 -1.994 2.096 0.00 0.00 +0.018 A ATOM 13 C LIG 1 2.586 -0.959 1.219 0.00 0.00 +0.059 A ATOM 14 C LIG 1 3.349 0.217 1.206 0.00 0.00 +0.131 A ATOM 15 C LIG 1 4.401 0.387 2.107 0.00 0.00 +0.046 A ATOM 16 C LIG 1 4.737 -0.643 2.988 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 O LIG 1 3.009 1.235 0.353 0.00 0.00 -0.491 OA BRANCH 17 18 ATOM 18 C LIG 1 3.992 1.438 -0.678 0.00 0.00 +0.240 C BRANCH 18 19 ATOM 19 C LIG 1 3.756 0.474 -1.833 0.00 0.00 +0.161 C BRANCH 19 20 ATOM 20 C LIG 1 4.655 0.782 -2.995 0.00 0.00 +0.308 C ATOM 21 O LIG 1 5.431 1.722 -3.054 0.00 0.00 -0.251 OA BRANCH 20 22 ATOM 22 O LIG 1 4.513 -0.109 -4.004 0.00 0.00 -0.481 OA ATOM 23 H LIG 1 3.865 -0.815 -3.813 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 1 13 BRANCH 6 24 ATOM 24 C LIG 1 -1.983 -2.985 -3.877 0.00 0.00 +0.375 C ATOM 25 O LIG 1 -3.135 -3.011 -4.277 0.00 0.00 -0.242 OA BRANCH 24 26 ATOM 26 O LIG 1 -0.952 -3.579 -4.542 0.00 0.00 -0.475 OA ATOM 27 H LIG 1 -0.111 -3.449 -4.047 0.00 0.00 +0.296 HD ENDBRANCH 24 26 ENDBRANCH 6 24 BRANCH 8 28 ATOM 28 N LIG 1 -2.950 -0.452 0.107 0.00 0.00 -0.324 N ATOM 29 H LIG 1 -2.572 0.424 0.449 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 C LIG 1 -4.345 -0.255 -0.305 0.00 0.00 +0.072 C ATOM 31 C LIG 1 -5.116 -1.559 -0.478 0.00 0.00 +0.028 C BRANCH 30 32 ATOM 32 C LIG 1 -4.437 0.648 -1.506 0.00 0.00 +0.009 C ATOM 33 C LIG 1 -4.094 2.116 -1.393 0.00 0.00 +0.005 C ATOM 34 C LIG 1 -5.522 1.694 -1.604 0.00 0.00 +0.005 C ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 8 28 BRANCH 2 35 ATOM 35 C LIG 1 -0.280 -0.076 1.850 0.00 0.00 +0.159 C BRANCH 35 36 ATOM 36 C LIG 1 -0.708 1.369 1.694 0.00 0.00 -0.028 A ATOM 37 C LIG 1 -0.197 2.220 0.702 0.00 0.00 +0.007 A ATOM 38 C LIG 1 -0.623 3.548 0.611 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -1.556 4.043 1.517 0.00 0.00 +0.041 A ATOM 40 CL LIG 1 -2.086 5.674 1.398 0.00 0.00 -0.084 Cl ATOM 41 C LIG 1 -2.061 3.222 2.521 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -1.634 1.895 2.613 0.00 0.00 +0.007 A ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 13