REMARK Name = BDB054734 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.347 -0.257 -0.388 0.00 0.00 -0.043 A ATOM 2 C LIG 1 -0.453 0.812 -0.262 0.00 0.00 +0.007 A ATOM 3 C LIG 1 0.800 0.622 0.327 0.00 0.00 +0.046 A ATOM 4 C LIG 1 1.189 -0.636 0.789 0.00 0.00 +0.121 A ATOM 5 C LIG 1 0.310 -1.708 0.657 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -0.946 -1.521 0.068 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -2.709 -0.060 -1.018 0.00 0.00 +0.094 C BRANCH 7 8 ATOM 8 C LIG 1 -3.891 0.363 -0.085 0.00 0.00 +0.210 C BRANCH 8 9 ATOM 9 C LIG 1 -3.608 1.777 0.504 0.00 0.00 +0.349 C ATOM 10 O LIG 1 -3.800 2.148 1.653 0.00 0.00 -0.246 OA BRANCH 9 11 ATOM 11 O LIG 1 -3.146 2.673 -0.396 0.00 0.00 -0.478 OA ATOM 12 H LIG 1 -3.111 3.513 0.109 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 8 9 BRANCH 8 13 ATOM 13 C LIG 1 -3.996 -0.649 1.100 0.00 0.00 +0.060 C BRANCH 13 14 ATOM 14 C LIG 1 -5.288 -0.607 1.940 0.00 0.00 +0.004 C BRANCH 14 16 ATOM 15 C LIG 1 -6.275 -2.837 1.155 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -6.505 -1.351 1.379 0.00 0.00 -0.003 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 8 13 BRANCH 8 17 ATOM 17 O LIG 1 -5.092 0.178 -0.863 0.00 0.00 -0.474 OA BRANCH 17 18 ATOM 18 C LIG 1 -5.616 1.304 -1.427 0.00 0.00 +0.122 A ATOM 19 C LIG 1 -6.512 2.091 -0.704 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -7.079 3.216 -1.301 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -6.766 3.537 -2.622 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.894 2.727 -3.351 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -5.326 1.601 -2.756 0.00 0.00 +0.046 A ENDBRANCH 17 18 ENDBRANCH 8 17 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 24 ATOM 24 O LIG 1 2.436 -0.678 1.344 0.00 0.00 -0.492 OA BRANCH 24 25 ATOM 25 C LIG 1 2.935 -1.956 1.739 0.00 0.00 +0.235 C BRANCH 25 26 ATOM 26 C LIG 1 4.356 -1.802 2.281 0.00 0.00 +0.100 C BRANCH 26 27 ATOM 27 C LIG 1 5.362 -1.476 1.231 0.00 0.00 +0.086 A ATOM 28 C LIG 1 5.809 -2.232 0.167 0.00 0.00 +0.126 A ATOM 29 C LIG 1 5.505 -3.571 -0.365 0.00 0.00 +0.088 C ATOM 30 O LIG 1 6.744 -1.499 -0.507 0.00 0.00 -0.440 OA ATOM 31 C LIG 1 6.829 -0.325 0.196 0.00 0.00 +0.228 A ATOM 32 N LIG 1 6.033 -0.273 1.247 0.00 0.00 -0.214 NA BRANCH 31 33 ATOM 33 C LIG 1 7.769 0.677 -0.300 0.00 0.00 +0.037 A ATOM 34 C LIG 1 8.559 0.458 -1.439 0.00 0.00 +0.013 A ATOM 35 C LIG 1 9.451 1.435 -1.890 0.00 0.00 +0.001 A ATOM 36 C LIG 1 9.565 2.644 -1.207 0.00 0.00 +0.000 A ATOM 37 C LIG 1 8.789 2.878 -0.075 0.00 0.00 +0.001 A ATOM 38 C LIG 1 7.897 1.901 0.375 0.00 0.00 +0.013 A ENDBRANCH 31 33 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 14