REMARK Name = BDB040837 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -5.397 -0.877 0.578 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -5.270 -2.226 0.293 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -5.834 -2.868 -0.571 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -4.303 -2.772 1.248 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -3.820 -1.722 2.034 0.00 0.00 -0.004 A ATOM 6 C LIG 1 -2.870 -1.962 3.015 0.00 0.00 +0.016 A ATOM 7 C LIG 1 -2.444 -3.285 3.197 0.00 0.00 +0.053 A ATOM 8 C LIG 1 -2.948 -4.318 2.392 0.00 0.00 +0.125 A ATOM 9 F LIG 1 -2.511 -5.568 2.593 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -3.885 -4.078 1.398 0.00 0.00 +0.051 A ATOM 11 C LIG 1 -4.459 -0.441 1.606 0.00 0.00 +0.145 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 -6.889 3.706 -2.028 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -6.712 2.580 -1.573 0.00 0.00 +0.219 C ATOM 14 N LIG 1 -5.652 1.810 -1.978 0.00 0.00 -0.255 N ATOM 15 H LIG 1 -5.005 2.278 -2.600 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 -5.120 0.745 -1.287 0.00 0.00 +0.240 C ATOM 17 O LIG 1 -3.947 0.418 -1.456 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 -6.087 0.043 -0.319 0.00 0.00 +0.163 C ATOM 19 C LIG 1 -6.891 1.098 0.434 0.00 0.00 +0.041 C ATOM 20 C LIG 1 -7.650 1.961 -0.563 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 6 21 ATOM 21 S LIG 1 -2.242 -0.638 4.023 0.00 0.00 -0.125 S BRANCH 21 22 ATOM 22 C LIG 1 -0.472 -0.676 3.565 0.00 0.00 +0.074 C BRANCH 22 23 ATOM 23 C LIG 1 -0.246 -0.182 2.136 0.00 0.00 +0.011 C BRANCH 23 24 ATOM 24 C LIG 1 1.248 -0.157 1.799 0.00 0.00 +0.001 C BRANCH 24 25 ATOM 25 C LIG 1 1.485 0.321 0.364 0.00 0.00 +0.000 C BRANCH 25 26 ATOM 26 C LIG 1 2.956 0.254 -0.065 0.00 0.00 +0.000 C BRANCH 26 27 ATOM 27 C LIG 1 3.836 1.296 0.629 0.00 0.00 +0.001 C BRANCH 27 28 ATOM 28 C LIG 1 5.336 1.156 0.336 0.00 0.00 +0.015 C BRANCH 28 29 ATOM 29 C LIG 1 5.790 1.635 -1.054 0.00 0.00 +0.084 C BRANCH 29 30 ATOM 30 N LIG 1 5.306 0.829 -2.182 0.00 0.00 -0.298 NA ATOM 31 C LIG 1 5.555 1.503 -3.477 0.00 0.00 +0.112 C ATOM 32 C LIG 1 7.025 1.467 -3.928 0.00 0.00 +0.175 C ATOM 33 O LIG 1 7.519 0.123 -3.992 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 7.373 -0.532 -2.726 0.00 0.00 +0.175 C ATOM 35 C LIG 1 5.910 -0.520 -2.250 0.00 0.00 +0.112 C ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 TORSDOF 11