REMARK Name = BDB047272 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.205 -0.250 0.077 0.00 0.00 +0.124 A ATOM 2 C LIG 1 2.362 0.379 0.533 0.00 0.00 +0.091 A ATOM 3 C LIG 1 3.608 -0.239 0.376 0.00 0.00 +0.129 A ATOM 4 O LIG 1 4.681 0.463 0.858 0.00 0.00 -0.474 OA ATOM 5 C LIG 1 5.991 -0.021 0.486 0.00 0.00 +0.203 C ATOM 6 C LIG 1 6.069 -1.550 0.529 0.00 0.00 +0.064 C ATOM 7 C LIG 1 5.036 -2.172 -0.395 0.00 0.00 +0.043 C ATOM 8 C LIG 1 6.383 0.587 -0.865 0.00 0.00 +0.068 C ATOM 9 C LIG 1 3.708 -1.499 -0.220 0.00 0.00 -0.005 A ATOM 10 C LIG 1 2.545 -2.121 -0.688 0.00 0.00 +0.011 A ATOM 11 C LIG 1 1.305 -1.499 -0.537 0.00 0.00 +0.046 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 6.968 0.523 1.542 0.00 0.00 +0.349 C ATOM 13 O LIG 1 8.177 0.341 1.528 0.00 0.00 -0.246 OA BRANCH 12 14 ATOM 14 O LIG 1 6.357 1.239 2.520 0.00 0.00 -0.478 OA ATOM 15 H LIG 1 5.390 1.266 2.344 0.00 0.00 +0.295 HD ENDBRANCH 12 14 ENDBRANCH 5 12 BRANCH 1 16 ATOM 16 O LIG 1 -0.068 0.243 0.162 0.00 0.00 -0.492 OA BRANCH 16 17 ATOM 17 C LIG 1 -0.238 1.504 0.809 0.00 0.00 +0.232 C BRANCH 17 18 ATOM 18 C LIG 1 -1.722 1.850 0.808 0.00 0.00 +0.082 C BRANCH 18 19 ATOM 19 C LIG 1 -2.543 0.841 1.609 0.00 0.00 +0.232 C BRANCH 19 20 ATOM 20 O LIG 1 -3.920 1.217 1.614 0.00 0.00 -0.490 OA BRANCH 20 25 ATOM 21 C LIG 1 -6.639 -0.207 -1.240 0.00 0.00 +0.122 A ATOM 22 C LIG 1 -7.065 0.503 -0.121 0.00 0.00 +0.069 A ATOM 23 C LIG 1 -6.128 0.963 0.813 0.00 0.00 +0.086 A ATOM 24 CL LIG 1 -6.725 1.843 2.182 0.00 0.00 -0.080 Cl ATOM 25 C LIG 1 -4.754 0.719 0.649 0.00 0.00 +0.139 A ATOM 26 C LIG 1 -4.337 0.012 -0.480 0.00 0.00 +0.051 A ATOM 27 C LIG 1 -5.275 -0.447 -1.413 0.00 0.00 +0.049 A BRANCH 21 29 ATOM 28 C LIG 1 -8.838 -0.499 -2.097 0.00 0.00 +0.277 C ATOM 29 O LIG 1 -7.438 -0.713 -2.227 0.00 0.00 -0.495 OA ENDBRANCH 21 29 ENDBRANCH 20 25 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 9