REMARK Name = BDB046225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.760 -0.647 -1.357 0.00 0.00 +0.082 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.369 -1.510 -0.810 0.00 0.00 +0.232 C BRANCH 2 3 ATOM 3 O LIG 1 -1.539 -1.324 -1.613 0.00 0.00 -0.492 OA BRANCH 3 5 ATOM 4 C LIG 1 -3.860 -1.410 -1.122 0.00 0.00 -0.002 A ATOM 5 C LIG 1 -2.612 -0.789 -0.950 0.00 0.00 +0.124 A ATOM 6 C LIG 1 -2.502 0.380 -0.190 0.00 0.00 +0.049 A ATOM 7 C LIG 1 -3.626 0.919 0.437 0.00 0.00 +0.050 A ATOM 8 C LIG 1 -4.868 0.306 0.275 0.00 0.00 +0.129 A ATOM 9 C LIG 1 -4.984 -0.858 -0.485 0.00 0.00 +0.053 A BRANCH 4 10 ATOM 10 C LIG 1 -4.017 -2.661 -1.955 0.00 0.00 +0.038 C BRANCH 10 12 ATOM 11 C LIG 1 -4.412 -4.327 -0.063 0.00 0.00 +0.004 C ATOM 12 C LIG 1 -3.546 -3.939 -1.253 0.00 0.00 +0.001 C ENDBRANCH 10 12 ENDBRANCH 4 10 BRANCH 8 13 ATOM 13 O LIG 1 -6.009 0.766 0.893 0.00 0.00 -0.456 OA BRANCH 13 14 ATOM 14 C LIG 1 -6.287 2.110 0.787 0.00 0.00 +0.128 A ATOM 15 C LIG 1 -6.231 2.801 -0.427 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -6.561 4.156 -0.468 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -6.961 4.814 0.696 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -7.040 4.116 1.902 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -6.710 2.761 1.946 0.00 0.00 +0.046 A ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 3 5 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 2.046 -0.843 -0.566 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 O LIG 1 3.041 0.011 -1.129 0.00 0.00 -0.489 OA BRANCH 21 22 ATOM 22 C LIG 1 4.286 -0.012 -0.565 0.00 0.00 +0.156 A ATOM 23 C LIG 1 5.234 0.833 -1.147 0.00 0.00 +0.165 A ATOM 24 F LIG 1 4.896 1.602 -2.195 0.00 0.00 -0.202 F ATOM 25 C LIG 1 6.542 0.904 -0.669 0.00 0.00 +0.051 A ATOM 26 C LIG 1 6.943 0.122 0.420 0.00 0.00 -0.003 A ATOM 27 C LIG 1 5.990 -0.728 1.006 0.00 0.00 +0.013 A ATOM 28 C LIG 1 4.675 -0.795 0.520 0.00 0.00 +0.049 A BRANCH 26 29 ATOM 29 C LIG 1 8.321 0.191 0.917 0.00 0.00 +0.084 A ATOM 30 C LIG 1 9.100 1.272 1.094 0.00 0.00 +0.208 A ATOM 31 N LIG 1 10.346 0.998 1.567 0.00 0.00 -0.287 N ATOM 32 H LIG 1 11.065 1.677 1.756 0.00 0.00 +0.172 HD ATOM 33 C LIG 1 10.618 -0.331 1.786 0.00 0.00 +0.291 A ATOM 34 O LIG 1 11.663 -0.798 2.205 0.00 0.00 -0.260 OA ATOM 35 S LIG 1 9.183 -1.265 1.359 0.00 0.00 -0.023 S BRANCH 30 36 ATOM 36 O LIG 1 8.761 2.566 0.857 0.00 0.00 -0.493 OA ATOM 37 H LIG 1 9.508 3.123 1.122 0.00 0.00 +0.294 HD ENDBRANCH 30 36 ENDBRANCH 26 29 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 12