REMARK Name = BDB036506 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.655 -1.289 0.309 0.00 0.00 +0.142 A ATOM 2 C LIG 1 2.673 -0.295 0.361 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.328 1.063 0.288 0.00 0.00 +0.076 A ATOM 4 C LIG 1 0.974 1.362 0.161 0.00 0.00 +0.171 A ATOM 5 C LIG 1 -0.036 0.423 0.101 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -1.218 1.202 -0.025 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -0.938 2.507 -0.046 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 0.436 2.607 0.079 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 0.299 -0.941 0.179 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 1.162 -3.631 0.258 0.00 0.00 +0.277 C ATOM 11 O LIG 1 2.114 -2.585 0.410 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 4.021 -0.734 0.444 0.00 0.00 -0.297 N ATOM 13 H LIG 1 4.064 -1.675 0.842 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 5.170 -0.096 0.135 0.00 0.00 +0.119 A ATOM 15 N LIG 1 5.267 0.920 -0.775 0.00 0.00 -0.264 N ATOM 16 H LIG 1 4.523 1.320 -1.333 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 6.518 1.388 -0.946 0.00 0.00 -0.171 NA ATOM 18 C LIG 1 7.268 0.609 -0.143 0.00 0.00 +0.132 A ATOM 19 C LIG 1 6.461 -0.345 0.535 0.00 0.00 +0.074 A BRANCH 18 20 ATOM 20 C LIG 1 8.761 0.759 -0.007 0.00 0.00 +0.289 C ATOM 21 F LIG 1 9.074 1.316 1.201 0.00 0.00 -0.199 F ATOM 22 F LIG 1 9.357 -0.473 0.001 0.00 0.00 -0.199 F ATOM 23 C LIG 1 9.425 1.583 -1.094 0.00 0.00 +0.092 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 24 ATOM 24 N LIG 1 -2.496 0.664 -0.129 0.00 0.00 -0.196 N ATOM 25 H LIG 1 -2.613 -0.328 0.060 0.00 0.00 +0.175 HD BRANCH 24 26 ATOM 26 S LIG 1 -3.868 1.593 0.166 0.00 0.00 +0.081 S ATOM 27 O LIG 1 -4.010 2.489 -0.962 0.00 0.00 -0.150 OA ATOM 28 O LIG 1 -3.816 2.058 1.537 0.00 0.00 -0.150 OA BRANCH 26 29 ATOM 29 C LIG 1 -5.187 0.401 0.109 0.00 0.00 +0.191 A ATOM 30 C LIG 1 -6.435 0.755 -0.415 0.00 0.00 +0.150 A ATOM 31 C LIG 1 -7.465 -0.192 -0.479 0.00 0.00 +0.048 A ATOM 32 C LIG 1 -7.247 -1.501 -0.051 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -6.010 -1.858 0.478 0.00 0.00 +0.048 A ATOM 34 C LIG 1 -4.994 -0.903 0.586 0.00 0.00 +0.150 A BRANCH 30 35 ATOM 35 O LIG 1 -6.719 2.049 -0.756 0.00 0.00 -0.493 OA ATOM 36 C LIG 1 -6.915 2.194 -2.164 0.00 0.00 +0.277 C ENDBRANCH 30 35 BRANCH 34 37 ATOM 37 O LIG 1 -3.791 -1.300 1.117 0.00 0.00 -0.493 OA ATOM 38 C LIG 1 -3.883 -1.369 2.547 0.00 0.00 +0.277 C ENDBRANCH 34 37 ENDBRANCH 26 29 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 9