REMARK Name = BDB048956 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.064 -0.989 2.851 0.00 0.00 +0.129 A ATOM 2 C LIG 1 -0.156 -0.469 1.924 0.00 0.00 +0.051 A ATOM 3 C LIG 1 0.969 -1.215 1.543 0.00 0.00 -0.027 A ATOM 4 C LIG 1 1.168 -2.484 2.107 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.274 -2.988 3.053 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.838 -2.237 3.431 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -2.170 -0.293 3.285 0.00 0.00 -0.456 OA BRANCH 7 13 ATOM 8 C LIG 1 -4.604 -0.351 -1.010 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -4.176 0.374 0.236 0.00 0.00 -0.044 A ATOM 10 C LIG 1 -4.532 1.718 0.480 0.00 0.00 -0.044 A ATOM 11 C LIG 1 -4.096 2.341 1.665 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.307 1.655 2.586 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -2.931 0.341 2.329 0.00 0.00 +0.129 A ATOM 14 C LIG 1 -3.377 -0.304 1.173 0.00 0.00 +0.050 A BRANCH 10 15 ATOM 15 C LIG 1 -5.403 2.513 -0.469 0.00 0.00 +0.046 C BRANCH 15 16 ATOM 16 C LIG 1 -6.880 2.396 -0.098 0.00 0.00 +0.125 C BRANCH 16 17 ATOM 17 C LIG 1 -7.746 3.184 -1.046 0.00 0.00 +0.305 C ATOM 18 O LIG 1 -7.341 3.876 -1.965 0.00 0.00 -0.251 OA BRANCH 17 19 ATOM 19 O LIG 1 -9.064 3.053 -0.767 0.00 0.00 -0.481 OA ATOM 20 H LIG 1 -9.250 2.474 -0.003 0.00 0.00 +0.295 HD ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 7 13 ENDBRANCH 1 7 BRANCH 3 21 ATOM 21 C LIG 1 1.927 -0.681 0.513 0.00 0.00 +0.140 C BRANCH 21 22 ATOM 22 N LIG 1 1.639 -1.245 -0.790 0.00 0.00 -0.306 N ATOM 23 H LIG 1 0.653 -1.329 -1.005 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 2.334 -0.912 -1.926 0.00 0.00 +0.261 C ATOM 25 O LIG 1 1.713 -0.783 -2.979 0.00 0.00 -0.269 OA BRANCH 24 26 ATOM 26 C LIG 1 3.756 -0.676 -1.836 0.00 0.00 +0.106 A ATOM 27 C LIG 1 4.780 -1.364 -1.192 0.00 0.00 -0.013 A ATOM 28 C LIG 1 4.679 -2.630 -0.412 0.00 0.00 +0.047 C ATOM 29 C LIG 1 5.996 -0.646 -1.442 0.00 0.00 +0.005 A ATOM 30 C LIG 1 5.690 0.419 -2.285 0.00 0.00 +0.047 A ATOM 31 C LIG 1 6.650 1.328 -2.746 0.00 0.00 +0.027 A ATOM 32 C LIG 1 7.970 1.141 -2.325 0.00 0.00 +0.022 A ATOM 33 C LIG 1 8.305 0.082 -1.485 0.00 0.00 +0.042 A ATOM 34 CL LIG 1 9.942 -0.123 -0.990 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 7.336 -0.822 -1.038 0.00 0.00 +0.030 A ATOM 36 N LIG 1 4.346 0.344 -2.548 0.00 0.00 -0.350 N ATOM 37 H LIG 1 3.838 0.965 -3.165 0.00 0.00 +0.166 HD ENDBRANCH 24 26 ENDBRANCH 21 22 ENDBRANCH 3 21 TORSDOF 9