REMARK Name = BDB065007 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.385 3.211 1.061 0.00 0.00 +0.022 C ATOM 2 C LIG 1 1.023 2.170 0.500 0.00 0.00 +0.067 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.163 4.417 0.244 0.00 0.00 +0.024 A ATOM 4 C LIG 1 1.009 5.528 0.350 0.00 0.00 +0.132 A ATOM 5 F LIG 1 2.045 5.512 1.203 0.00 0.00 -0.205 F ATOM 6 C LIG 1 0.813 6.664 -0.431 0.00 0.00 +0.039 A ATOM 7 C LIG 1 -0.239 6.701 -1.344 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -1.085 5.599 -1.475 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -0.883 4.460 -0.691 0.00 0.00 +0.012 A ENDBRANCH 1 3 BRANCH 2 10 ATOM 10 C LIG 1 1.359 0.878 1.179 0.00 0.00 +0.195 C ATOM 11 O LIG 1 0.597 0.436 2.039 0.00 0.00 -0.287 OA BRANCH 10 12 ATOM 12 C LIG 1 2.539 0.149 0.743 0.00 0.00 +0.083 A ATOM 13 C LIG 1 2.832 -1.192 0.932 0.00 0.00 +0.058 A ATOM 14 C LIG 1 1.985 -2.212 1.606 0.00 0.00 +0.067 C ATOM 15 N LIG 1 4.050 -1.600 0.416 0.00 0.00 -0.229 NA ATOM 16 C LIG 1 4.681 -0.606 -0.164 0.00 0.00 +0.164 A ATOM 17 S LIG 1 3.855 0.903 -0.058 0.00 0.00 -0.049 S BRANCH 16 18 ATOM 18 N LIG 1 5.901 -0.651 -0.750 0.00 0.00 -0.279 N ATOM 19 H LIG 1 6.230 0.220 -1.142 0.00 0.00 +0.155 HD BRANCH 18 20 ATOM 20 C LIG 1 6.336 -1.733 -1.546 0.00 0.00 +0.124 A ATOM 21 N LIG 1 5.463 -2.632 -2.045 0.00 0.00 -0.240 NA ATOM 22 C LIG 1 5.944 -3.642 -2.802 0.00 0.00 +0.113 A ATOM 23 C LIG 1 7.281 -3.801 -3.114 0.00 0.00 +0.020 A ATOM 24 C LIG 1 8.178 -2.870 -2.613 0.00 0.00 +0.005 A ATOM 25 C LIG 1 7.702 -1.826 -1.822 0.00 0.00 +0.044 A ENDBRANCH 18 20 ENDBRANCH 16 18 ENDBRANCH 10 12 ENDBRANCH 2 10 BRANCH 1 26 ATOM 26 S LIG 1 -0.080 3.305 2.728 0.00 0.00 -0.115 S BRANCH 26 27 ATOM 27 C LIG 1 -1.872 3.551 2.624 0.00 0.00 +0.170 C BRANCH 27 30 ATOM 28 N LIG 1 -2.239 1.192 2.079 0.00 0.00 -0.285 N ATOM 29 H LIG 1 -1.356 1.069 2.580 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -2.609 2.496 1.811 0.00 0.00 +0.227 C ATOM 31 O LIG 1 -3.498 2.842 1.032 0.00 0.00 -0.275 OA BRANCH 28 35 ATOM 32 C LIG 1 -3.930 -2.444 0.726 0.00 0.00 +0.059 A ATOM 33 C LIG 1 -2.757 -2.420 1.487 0.00 0.00 +0.017 A ATOM 34 C LIG 1 -2.222 -1.203 1.921 0.00 0.00 +0.024 A ATOM 35 C LIG 1 -2.842 0.011 1.599 0.00 0.00 +0.033 A ATOM 36 C LIG 1 -4.018 -0.018 0.847 0.00 0.00 +0.024 A ATOM 37 C LIG 1 -4.559 -1.235 0.410 0.00 0.00 +0.017 A BRANCH 32 38 ATOM 38 C LIG 1 -4.461 -3.764 0.289 0.00 0.00 +0.339 C ATOM 39 O LIG 1 -3.919 -4.827 0.545 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 -5.609 -3.608 -0.416 0.00 0.00 -0.461 OA BRANCH 40 42 ATOM 41 C LIG 1 -7.469 -4.507 -1.614 0.00 0.00 +0.048 C ATOM 42 C LIG 1 -6.188 -4.836 -0.872 0.00 0.00 +0.229 C ENDBRANCH 40 42 ENDBRANCH 38 40 ENDBRANCH 32 38 ENDBRANCH 28 35 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 12