REMARK Name = BDB046690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.283 -0.993 -1.360 0.00 0.00 +0.232 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.222 -2.062 -1.272 0.00 0.00 -0.492 OA BRANCH 2 9 ATOM 3 C LIG 1 -6.143 1.331 -0.218 0.00 0.00 +0.206 C ATOM 4 O LIG 1 -4.802 1.078 -0.666 0.00 0.00 -0.474 OA ATOM 5 C LIG 1 -4.411 -0.229 -0.770 0.00 0.00 +0.129 A ATOM 6 C LIG 1 -5.290 -1.312 -0.707 0.00 0.00 -0.005 A ATOM 7 C LIG 1 -4.776 -2.610 -0.808 0.00 0.00 +0.011 A ATOM 8 C LIG 1 -3.407 -2.811 -0.997 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -2.533 -1.726 -1.082 0.00 0.00 +0.124 A ATOM 10 C LIG 1 -6.760 -1.104 -0.503 0.00 0.00 +0.043 C ATOM 11 C LIG 1 -3.042 -0.433 -0.970 0.00 0.00 +0.091 A ATOM 12 C LIG 1 -7.141 0.331 -0.827 0.00 0.00 +0.064 C BRANCH 3 14 ATOM 13 C LIG 1 -5.172 2.307 1.960 0.00 0.00 +0.008 C ATOM 14 C LIG 1 -6.171 1.338 1.331 0.00 0.00 +0.056 C ENDBRANCH 3 14 BRANCH 3 15 ATOM 15 C LIG 1 -6.593 2.715 -0.720 0.00 0.00 +0.349 C ATOM 16 O LIG 1 -7.528 3.370 -0.279 0.00 0.00 -0.246 OA BRANCH 15 17 ATOM 17 O LIG 1 -5.890 3.190 -1.769 0.00 0.00 -0.478 OA ATOM 18 H LIG 1 -6.300 4.056 -1.967 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 3 15 ENDBRANCH 2 9 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 C LIG 1 1.112 -1.574 -1.562 0.00 0.00 +0.082 C BRANCH 19 20 ATOM 20 C LIG 1 1.525 -2.489 -0.411 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 O LIG 1 2.862 -2.952 -0.604 0.00 0.00 -0.490 OA BRANCH 21 22 ATOM 22 C LIG 1 3.902 -2.268 -0.033 0.00 0.00 +0.139 A ATOM 23 C LIG 1 5.157 -2.904 -0.044 0.00 0.00 +0.086 A ATOM 24 CL LIG 1 5.361 -4.481 -0.728 0.00 0.00 -0.080 Cl ATOM 25 C LIG 1 6.282 -2.283 0.502 0.00 0.00 +0.070 A ATOM 26 C LIG 1 6.168 -1.007 1.047 0.00 0.00 +0.130 A ATOM 27 C LIG 1 4.928 -0.368 1.081 0.00 0.00 +0.050 A ATOM 28 C LIG 1 3.802 -0.993 0.533 0.00 0.00 +0.051 A BRANCH 26 29 ATOM 29 O LIG 1 7.301 -0.457 1.600 0.00 0.00 -0.456 OA BRANCH 29 30 ATOM 30 C LIG 1 7.590 0.849 1.275 0.00 0.00 +0.129 A ATOM 31 C LIG 1 7.958 1.696 2.323 0.00 0.00 +0.049 A ATOM 32 C LIG 1 8.294 3.023 2.057 0.00 0.00 +0.042 A ATOM 33 C LIG 1 8.274 3.484 0.744 0.00 0.00 +0.124 A ATOM 34 F LIG 1 8.598 4.758 0.488 0.00 0.00 -0.205 F ATOM 35 C LIG 1 7.931 2.641 -0.309 0.00 0.00 +0.042 A ATOM 36 C LIG 1 7.594 1.313 -0.045 0.00 0.00 +0.049 A ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 11