REMARK Name = BDB053621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.558 0.304 1.401 0.00 0.00 -0.001 A ATOM 2 C LIG 1 -0.773 -0.679 0.417 0.00 0.00 +0.124 A ATOM 3 C LIG 1 0.255 -1.574 0.110 0.00 0.00 +0.049 A ATOM 4 C LIG 1 1.486 -1.495 0.769 0.00 0.00 +0.049 A ATOM 5 C LIG 1 1.710 -0.531 1.748 0.00 0.00 +0.121 A ATOM 6 C LIG 1 0.685 0.357 2.066 0.00 0.00 +0.053 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -1.627 1.315 1.780 0.00 0.00 +0.053 C BRANCH 7 8 ATOM 8 C LIG 1 -1.587 2.660 1.025 0.00 0.00 +0.102 C BRANCH 8 9 ATOM 9 C LIG 1 -0.263 3.354 1.284 0.00 0.00 +0.308 C ATOM 10 O LIG 1 0.134 3.723 2.380 0.00 0.00 -0.251 OA BRANCH 9 11 ATOM 11 O LIG 1 0.508 3.533 0.199 0.00 0.00 -0.480 OA ATOM 12 H LIG 1 1.328 3.943 0.544 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 8 9 BRANCH 8 13 ATOM 13 C LIG 1 -1.952 2.590 -0.472 0.00 0.00 +0.015 C BRANCH 13 14 ATOM 14 C LIG 1 -3.429 2.258 -0.716 0.00 0.00 +0.001 C BRANCH 14 16 ATOM 15 C LIG 1 -3.688 3.422 -2.972 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -3.776 2.114 -2.201 0.00 0.00 -0.003 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 17 ATOM 17 O LIG 1 -2.014 -0.687 -0.157 0.00 0.00 -0.491 OA BRANCH 17 18 ATOM 18 C LIG 1 -2.287 -1.580 -1.237 0.00 0.00 +0.233 C BRANCH 18 19 ATOM 19 C LIG 1 -2.803 -2.920 -0.713 0.00 0.00 +0.076 C BRANCH 19 20 ATOM 20 C LIG 1 -3.168 -3.857 -1.835 0.00 0.00 -0.044 A ATOM 21 C LIG 1 -4.447 -3.815 -2.406 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -4.778 -4.666 -3.462 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -3.832 -5.561 -3.959 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -2.557 -5.608 -3.400 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -2.224 -4.759 -2.343 0.00 0.00 +0.004 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 2 17 BRANCH 5 26 ATOM 26 O LIG 1 2.951 -0.568 2.319 0.00 0.00 -0.492 OA BRANCH 26 27 ATOM 27 C LIG 1 3.277 0.486 3.231 0.00 0.00 +0.233 C BRANCH 27 28 ATOM 28 C LIG 1 4.732 0.332 3.679 0.00 0.00 +0.076 C BRANCH 28 29 ATOM 29 C LIG 1 5.716 0.758 2.613 0.00 0.00 -0.044 A ATOM 30 C LIG 1 6.232 2.061 2.598 0.00 0.00 +0.004 A ATOM 31 C LIG 1 7.131 2.454 1.605 0.00 0.00 +0.000 A ATOM 32 C LIG 1 7.520 1.550 0.618 0.00 0.00 +0.000 A ATOM 33 C LIG 1 7.009 0.254 0.620 0.00 0.00 +0.000 A ATOM 34 C LIG 1 6.110 -0.140 1.611 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 5 26 TORSDOF 15