REMARK Name = BDB053626 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.158 -0.449 2.156 0.00 0.00 -0.043 A ATOM 2 C LIG 1 0.823 -0.840 2.003 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.142 0.083 1.587 0.00 0.00 +0.162 A ATOM 4 C LIG 1 0.192 1.428 1.381 0.00 0.00 +0.162 A ATOM 5 C LIG 1 1.521 1.821 1.546 0.00 0.00 +0.050 A ATOM 6 C LIG 1 2.495 0.889 1.924 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 3.217 -1.451 2.555 0.00 0.00 +0.050 C BRANCH 7 8 ATOM 8 C LIG 1 3.711 -2.385 1.433 0.00 0.00 +0.102 C BRANCH 8 9 ATOM 9 C LIG 1 2.655 -3.422 1.116 0.00 0.00 +0.308 C ATOM 10 O LIG 1 1.901 -3.453 0.159 0.00 0.00 -0.251 OA BRANCH 9 11 ATOM 11 O LIG 1 2.599 -4.394 2.049 0.00 0.00 -0.480 OA ATOM 12 H LIG 1 1.900 -4.998 1.722 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 8 9 BRANCH 8 13 ATOM 13 C LIG 1 4.171 -1.628 0.173 0.00 0.00 +0.015 C BRANCH 13 14 ATOM 14 C LIG 1 4.977 -2.518 -0.782 0.00 0.00 +0.001 C BRANCH 14 16 ATOM 15 C LIG 1 6.320 -0.650 -1.885 0.00 0.00 +0.004 C ATOM 16 C LIG 1 5.361 -1.813 -2.083 0.00 0.00 -0.003 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 17 ATOM 17 O LIG 1 -1.452 -0.301 1.422 0.00 0.00 -0.488 OA BRANCH 17 18 ATOM 18 C LIG 1 -1.584 -1.347 0.452 0.00 0.00 +0.229 C BRANCH 18 19 ATOM 19 C LIG 1 -3.015 -1.306 -0.084 0.00 0.00 +0.044 C BRANCH 19 20 ATOM 20 C LIG 1 -3.283 -2.325 -1.205 0.00 0.00 -0.008 C ATOM 21 C LIG 1 -4.656 -2.043 -1.851 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -5.280 -3.256 -2.544 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -4.229 -4.244 -3.025 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -3.384 -4.777 -1.868 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -3.208 -3.778 -0.721 0.00 0.00 +0.003 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 3 17 BRANCH 4 26 ATOM 26 O LIG 1 -0.830 2.255 0.996 0.00 0.00 -0.488 OA BRANCH 26 27 ATOM 27 C LIG 1 -0.577 3.660 1.002 0.00 0.00 +0.234 C BRANCH 27 28 ATOM 28 C LIG 1 -1.895 4.375 0.712 0.00 0.00 +0.076 C BRANCH 28 29 ATOM 29 C LIG 1 -1.739 5.873 0.707 0.00 0.00 -0.044 A ATOM 30 C LIG 1 -1.411 6.550 -0.475 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -1.249 7.936 -0.474 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -1.409 8.657 0.709 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -1.730 7.993 1.891 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -1.893 6.607 1.891 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 15