REMARK Name = BDB045180 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.037 -1.600 0.171 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.414 -0.861 1.177 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -0.732 -0.109 0.909 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -1.284 -0.091 -0.378 0.00 0.00 -0.047 A ATOM 5 C LIG 1 -0.641 -0.812 -1.390 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.506 -1.567 -1.117 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.140 -2.292 0.582 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 2.852 -3.092 -0.363 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 3.871 -2.280 -1.166 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 6.421 -3.848 0.411 0.00 0.00 +0.088 C ATOM 11 C LIG 1 6.025 -2.436 0.282 0.00 0.00 +0.126 A ATOM 12 C LIG 1 4.997 -1.760 -0.341 0.00 0.00 +0.086 A ATOM 13 N LIG 1 5.147 -0.407 -0.128 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 6.223 -0.310 0.629 0.00 0.00 +0.228 A ATOM 15 O LIG 1 6.812 -1.515 0.913 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 6.855 0.884 1.186 0.00 0.00 +0.037 A ATOM 17 C LIG 1 8.026 0.816 1.956 0.00 0.00 +0.013 A ATOM 18 C LIG 1 8.606 1.976 2.478 0.00 0.00 +0.001 A ATOM 19 C LIG 1 8.023 3.218 2.236 0.00 0.00 +0.000 A ATOM 20 C LIG 1 6.861 3.303 1.473 0.00 0.00 +0.001 A ATOM 21 C LIG 1 6.281 2.143 0.952 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 -2.521 0.729 -0.656 0.00 0.00 +0.041 C BRANCH 22 23 ATOM 23 C LIG 1 -3.694 -0.018 -1.333 0.00 0.00 +0.026 C ATOM 24 C LIG 1 -4.444 -1.041 -0.460 0.00 0.00 +0.120 C ATOM 25 C LIG 1 -5.317 -0.172 0.447 0.00 0.00 +0.124 C ATOM 26 N LIG 1 -5.590 0.996 -0.381 0.00 0.00 -0.284 N ATOM 27 C LIG 1 -4.833 0.981 -1.622 0.00 0.00 +0.114 C BRANCH 26 28 ATOM 28 C LIG 1 -6.706 1.730 -0.265 0.00 0.00 +0.291 A ATOM 29 O LIG 1 -7.463 1.557 0.860 0.00 0.00 -0.432 OA ATOM 30 C LIG 1 -8.500 2.424 0.713 0.00 0.00 +0.231 A ATOM 31 C LIG 1 -8.344 3.088 -0.481 0.00 0.00 +0.183 A ATOM 32 N LIG 1 -7.186 2.630 -1.096 0.00 0.00 -0.191 NA BRANCH 31 33 ATOM 33 C LIG 1 -9.223 4.133 -1.069 0.00 0.00 +0.437 C ATOM 34 F LIG 1 -9.606 3.838 -2.338 0.00 0.00 -0.164 F ATOM 35 F LIG 1 -8.623 5.351 -1.106 0.00 0.00 -0.164 F ATOM 36 F LIG 1 -10.369 4.290 -0.350 0.00 0.00 -0.164 F ENDBRANCH 31 33 ENDBRANCH 26 28 BRANCH 24 37 ATOM 37 C LIG 1 -3.596 -2.068 0.228 0.00 0.00 +0.310 C ATOM 38 O LIG 1 -3.050 -3.006 -0.333 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -3.450 -1.893 1.550 0.00 0.00 -0.480 OA ATOM 40 H LIG 1 -2.798 -2.583 1.803 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 24 37 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 11