REMARK Name = BDB034941 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.526 -1.398 0.926 0.00 0.00 +0.052 A ATOM 2 C LIG 1 1.123 -1.078 -0.375 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -0.104 -0.448 -0.591 0.00 0.00 +0.026 A ATOM 4 C LIG 1 -0.924 -0.129 0.492 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -0.527 -0.451 1.792 0.00 0.00 +0.026 A ATOM 6 C LIG 1 0.703 -1.075 2.006 0.00 0.00 +0.026 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 2.814 -1.970 1.186 0.00 0.00 -0.192 N BRANCH 7 8 ATOM 8 S LIG 1 4.045 -0.899 1.701 0.00 0.00 +0.081 S ATOM 9 O LIG 1 3.559 -0.133 2.831 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 5.280 -1.646 1.831 0.00 0.00 -0.150 OA BRANCH 8 11 ATOM 11 C LIG 1 4.240 0.204 0.344 0.00 0.00 +0.179 A ATOM 12 C LIG 1 3.579 1.427 0.325 0.00 0.00 +0.153 A ATOM 13 F LIG 1 2.713 1.778 1.283 0.00 0.00 -0.203 F ATOM 14 C LIG 1 3.770 2.321 -0.729 0.00 0.00 +0.040 A ATOM 15 C LIG 1 4.638 1.999 -1.771 0.00 0.00 +0.006 A ATOM 16 C LIG 1 5.306 0.776 -1.752 0.00 0.00 +0.040 A ATOM 17 C LIG 1 5.107 -0.112 -0.695 0.00 0.00 +0.153 A ATOM 18 F LIG 1 5.747 -1.287 -0.741 0.00 0.00 -0.203 F ENDBRANCH 8 11 ENDBRANCH 7 8 BRANCH 7 19 ATOM 19 C LIG 1 3.240 -3.131 0.371 0.00 0.00 +0.251 C BRANCH 19 21 ATOM 20 O LIG 1 3.832 -4.402 2.387 0.00 0.00 -0.249 OA ATOM 21 C LIG 1 3.990 -4.149 1.203 0.00 0.00 +0.324 C BRANCH 21 22 ATOM 22 O LIG 1 4.874 -4.863 0.472 0.00 0.00 -0.479 OA ATOM 23 H LIG 1 5.307 -5.434 1.142 0.00 0.00 +0.295 HD ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 7 19 ENDBRANCH 1 7 BRANCH 4 24 ATOM 24 N LIG 1 -2.175 0.524 0.216 0.00 0.00 -0.192 N BRANCH 24 25 ATOM 25 S LIG 1 -3.532 -0.512 0.413 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -3.879 -0.475 1.820 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -3.259 -1.780 -0.233 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -4.792 0.259 -0.523 0.00 0.00 +0.179 A ATOM 29 C LIG 1 -4.610 0.408 -1.893 0.00 0.00 +0.153 A ATOM 30 F LIG 1 -3.470 0.030 -2.488 0.00 0.00 -0.203 F ATOM 31 C LIG 1 -5.606 0.982 -2.684 0.00 0.00 +0.040 A ATOM 32 C LIG 1 -6.796 1.408 -2.098 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -6.980 1.257 -0.723 0.00 0.00 +0.040 A ATOM 34 C LIG 1 -5.978 0.680 0.058 0.00 0.00 +0.153 A ATOM 35 F LIG 1 -6.207 0.554 1.371 0.00 0.00 -0.203 F ENDBRANCH 25 28 ENDBRANCH 24 25 BRANCH 24 36 ATOM 36 C LIG 1 -2.310 1.882 0.814 0.00 0.00 +0.251 C BRANCH 36 37 ATOM 37 C LIG 1 -2.705 2.872 -0.252 0.00 0.00 +0.324 C ATOM 38 O LIG 1 -3.820 3.340 -0.422 0.00 0.00 -0.249 OA BRANCH 37 39 ATOM 39 O LIG 1 -1.694 3.203 -1.082 0.00 0.00 -0.479 OA ATOM 40 H LIG 1 -2.101 3.811 -1.734 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 24 36 ENDBRANCH 4 24 TORSDOF 12