REMARK Name = BDB051994 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.146 0.372 0.396 0.00 0.00 +0.163 A ATOM 2 C LIG 1 -1.128 1.654 -0.127 0.00 0.00 +0.117 A ATOM 3 N LIG 1 0.167 2.127 -0.171 0.00 0.00 -0.210 NA ATOM 4 C LIG 1 0.881 1.145 0.343 0.00 0.00 +0.235 A ATOM 5 O LIG 1 0.148 0.057 0.730 0.00 0.00 -0.436 OA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -4.027 -2.713 1.107 0.00 0.00 -0.047 A ATOM 7 C LIG 1 -2.992 -2.481 2.019 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -2.049 -1.476 1.781 0.00 0.00 +0.012 A ATOM 9 C LIG 1 -2.127 -0.676 0.634 0.00 0.00 +0.019 A ATOM 10 C LIG 1 -3.163 -0.914 -0.279 0.00 0.00 +0.012 A ATOM 11 C LIG 1 -4.106 -1.919 -0.043 0.00 0.00 +0.004 A BRANCH 6 12 ATOM 12 C LIG 1 -5.053 -3.786 1.368 0.00 0.00 +0.035 C BRANCH 12 14 ATOM 13 C LIG 1 -7.299 -4.322 2.376 0.00 0.00 +0.004 C ATOM 14 C LIG 1 -6.270 -3.234 2.112 0.00 0.00 +0.001 C ENDBRANCH 12 14 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 2 15 ATOM 15 C LIG 1 -2.256 2.444 -0.583 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -2.125 3.224 -1.737 0.00 0.00 +0.014 A ATOM 17 C LIG 1 -3.198 3.995 -2.195 0.00 0.00 +0.046 A ATOM 18 C LIG 1 -4.411 4.009 -1.504 0.00 0.00 +0.120 A ATOM 19 C LIG 1 -4.542 3.248 -0.343 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -3.468 2.474 0.117 0.00 0.00 +0.014 A BRANCH 18 21 ATOM 21 O LIG 1 -5.377 4.802 -2.060 0.00 0.00 -0.495 OA ATOM 22 C LIG 1 -6.625 4.867 -1.381 0.00 0.00 +0.277 C ENDBRANCH 18 21 ENDBRANCH 2 15 BRANCH 4 23 ATOM 23 C LIG 1 2.349 1.079 0.578 0.00 0.00 +0.324 C BRANCH 23 24 ATOM 24 O LIG 1 2.886 0.152 -0.366 0.00 0.00 -0.483 OA BRANCH 24 25 ATOM 25 C LIG 1 4.229 -0.095 -0.298 0.00 0.00 +0.122 A ATOM 26 C LIG 1 4.683 -1.080 -1.184 0.00 0.00 +0.052 A ATOM 27 C LIG 1 6.035 -1.449 -1.232 0.00 0.00 -0.005 A ATOM 28 C LIG 1 6.493 -2.516 -2.182 0.00 0.00 +0.047 C ATOM 29 C LIG 1 6.936 -0.778 -0.398 0.00 0.00 +0.124 A ATOM 30 C LIG 1 6.491 0.187 0.506 0.00 0.00 +0.049 A ATOM 31 C LIG 1 5.139 0.534 0.552 0.00 0.00 +0.049 A BRANCH 29 32 ATOM 32 O LIG 1 8.265 -1.107 -0.421 0.00 0.00 -0.481 OA BRANCH 32 33 ATOM 33 C LIG 1 8.998 -0.220 -1.261 0.00 0.00 +0.349 C BRANCH 33 34 ATOM 34 C LIG 1 9.738 0.892 -0.520 0.00 0.00 +0.343 C ATOM 35 O LIG 1 9.739 1.067 0.689 0.00 0.00 -0.247 OA BRANCH 34 36 ATOM 36 O LIG 1 10.431 1.708 -1.356 0.00 0.00 -0.478 OA ATOM 37 H LIG 1 10.360 1.475 -2.301 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 12