REMARK Name = BDB033297 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.914 1.522 -0.662 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 2.333 0.860 -1.829 0.00 0.00 +0.085 C ATOM 3 C LIG 1 1.101 0.007 -1.488 0.00 0.00 +0.025 C ATOM 4 C LIG 1 0.411 0.573 -0.250 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -0.278 1.940 -0.467 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -1.506 1.352 -0.031 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -0.999 0.020 0.036 0.00 0.00 +0.115 C ATOM 8 C LIG 1 1.346 0.516 0.969 0.00 0.00 +0.025 C ATOM 9 C LIG 1 2.811 0.759 0.573 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.512 1.969 0.734 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -3.577 1.246 1.270 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -4.503 1.978 1.992 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -4.418 3.304 2.210 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -3.367 3.905 1.644 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -2.414 3.306 0.918 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -3.718 -0.088 0.980 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.327 -0.911 1.897 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -5.338 -1.776 1.455 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -5.952 -2.671 2.333 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -5.547 -2.685 3.661 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -6.131 -3.533 4.516 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -4.532 -1.846 4.117 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -3.908 -0.965 3.231 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -5.722 -1.806 0.035 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -6.733 -0.943 -0.422 0.00 0.00 -0.290 N ATOM 26 O LIG 1 -5.108 -2.608 -0.664 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -7.554 -0.116 0.503 0.00 0.00 +0.104 C ATOM 28 C LIG 1 -7.990 1.253 -0.015 0.00 0.00 +0.182 C ATOM 29 O LIG 1 -9.327 1.125 -0.525 0.00 0.00 -0.378 OA ATOM 30 C LIG 1 -9.860 -0.141 -0.117 0.00 0.00 +0.162 C ATOM 31 C LIG 1 -8.879 -0.769 0.850 0.00 0.00 +0.053 C ENDBRANCH 25 27 BRANCH 25 32 ATOM 32 C LIG 1 -7.080 -0.985 -1.864 0.00 0.00 +0.071 C ATOM 33 C LIG 1 -7.643 -2.340 -2.301 0.00 0.00 +0.028 C ATOM 34 C LIG 1 -5.909 -0.550 -2.751 0.00 0.00 +0.028 C ENDBRANCH 25 32 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 35 ATOM 35 C LIG 1 4.216 2.159 -0.896 0.00 0.00 +0.116 C BRANCH 35 39 ATOM 36 C LIG 1 7.572 -0.484 -0.098 0.00 0.00 +0.103 C ATOM 37 C LIG 1 6.439 -0.189 0.893 0.00 0.00 +0.180 C ATOM 38 O LIG 1 5.803 1.069 0.629 0.00 0.00 -0.374 OA ATOM 39 C LIG 1 5.542 1.358 -0.757 0.00 0.00 +0.132 C ATOM 40 C LIG 1 5.652 0.131 -1.659 0.00 0.00 +0.034 C ATOM 41 C LIG 1 7.038 -0.507 -1.537 0.00 0.00 +0.025 C BRANCH 36 42 ATOM 42 N LIG 1 8.599 0.596 -0.003 0.00 0.00 -0.175 NA ATOM 43 H LIG 1 8.174 1.485 0.274 0.00 0.00 +0.149 HD BRANCH 42 44 ATOM 44 S LIG 1 9.906 0.304 0.994 0.00 0.00 +0.095 S ATOM 45 O LIG 1 10.720 1.494 1.006 0.00 0.00 -0.141 OA ATOM 46 O LIG 1 9.439 -0.321 2.204 0.00 0.00 -0.141 OA BRANCH 44 47 ATOM 47 N LIG 1 10.694 -0.871 0.102 0.00 0.00 -0.180 NA ATOM 48 H LIG 1 11.363 -1.338 0.715 0.00 0.00 +0.149 HD BRANCH 47 50 ATOM 49 C LIG 1 11.729 -1.648 -1.959 0.00 0.00 +0.022 C ATOM 50 C LIG 1 11.311 -0.425 -1.161 0.00 0.00 +0.103 C ENDBRANCH 47 50 ENDBRANCH 44 47 ENDBRANCH 42 44 ENDBRANCH 36 42 ENDBRANCH 35 39 ENDBRANCH 1 35 TORSDOF 12